National Library of Energy BETA

Sample records for mass spectrometry chemical

  1. Multiplexed mass spectrometry for real-time sensing in a spatially programmable chemical vapor deposition reactor

    E-Print Network [OSTI]

    Rubloff, Gary W.

    in understanding and controlling chemical processes used in semiconductor fabrication. Given the complexity at any desired process design point, or 2 intentional nonuniformity to accelerate process optimization. This forms the basis for using real-time mass spectrometry to drive process sensing, metrology, and control

  2. Application of coincidence ion mass spectrometry for chemical and structural analysis at the sub-micron scale 

    E-Print Network [OSTI]

    Balderas, Sara

    2005-11-01

    the chemical composition of nano-domains. Previous studies using coincidence counting mass spectrometry (CCMS) indicated an enhancement of identifying correlations between SIs which share a common origin. This variant of SIMS requires an individual projectile...

  3. 3D proteomics : analysis of proteins and protein complexes by chemical cross-linking and mass spectrometry 

    E-Print Network [OSTI]

    Chen, Zhuo A.

    2011-11-24

    The concept of 3D proteomics is a technique that couples chemical cross-linking with mass spectrometry and has emerged as a tool to study protein conformations and protein-protein interactions. In this thesis I present my work on improving...

  4. Gas Chromatography -Mass Spectrometry

    E-Print Network [OSTI]

    Nizkorodov, Sergey

    GCMS - 1 Gas Chromatography - Mass Spectrometry GC-MS ANALYSIS OF ETHANOL AND BENZENE IN GASOLINE Last updated: June 17, 2014 #12;GCMS - 2 Gas Chromatography - Mass Spectrometry GC-MS ANALYSIS). The goal of this experiment is to separate the components in a sample of gasoline using Gas Chromatography

  5. A study of the tropospheric oxidation of volatile organic compounds using chemical ionization mass spectrometry

    E-Print Network [OSTI]

    Broekhuizen, Keith Edward, 1974-

    2002-01-01

    The mechanisms and kinetics of reactions important to the troposphere have been investigated using a high pressure, turbulent, discharge-flow technique coupled to a chemical ionization mass spectrometer. The ability to ...

  6. Analytical mass spectrometry. Abstracts

    SciTech Connect (OSTI)

    Not Available

    1990-12-31

    This 43rd Annual Summer Symposium on Analytical Chemistry was held July 24--27, 1990 at Oak Ridge, TN and contained sessions on the following topics: Fundamentals of Analytical Mass Spectrometry (MS), MS in the National Laboratories, Lasers and Fourier Transform Methods, Future of MS, New Ionization and LC/MS Methods, and an extra session. (WET)

  7. Analytical mass spectrometry

    SciTech Connect (OSTI)

    Not Available

    1990-01-01

    This 43rd Annual Summer Symposium on Analytical Chemistry was held July 24--27, 1990 at Oak Ridge, TN and contained sessions on the following topics: Fundamentals of Analytical Mass Spectrometry (MS), MS in the National Laboratories, Lasers and Fourier Transform Methods, Future of MS, New Ionization and LC/MS Methods, and an extra session. (WET)

  8. Real-time monitoring of volatile organic compounds using chemical ionization mass spectrometry

    DOE Patents [OSTI]

    Mowry, Curtis Dale (Albuquerque, NM); Thornberg, Steven Michael (Peralta, NM)

    1999-01-01

    A system for on-line quantitative monitoring of volatile organic compounds (VOCs) includes pressure reduction means for carrying a gaseous sample from a first location to a measuring input location maintained at a low pressure, the system utilizing active feedback to keep both the vapor flow and pressure to a chemical ionization mode mass spectrometer constant. A multiple input manifold for VOC and gas distribution permits a combination of calibration gases or samples to be applied to the spectrometer.

  9. Detection of Chemical/Biological Agents and Stimulants using Quadrupole Ion Trap Mass Spectrometry

    SciTech Connect (OSTI)

    Harmon, S.H.; Hart, K.J.; Vass, A.A.; Wise, M.B.; Wolf, D.A.

    1999-06-14

    Detection of Chemical/Biological Agents and Simulants A new detector for chemical and biological agents is being developed for the U. S. Army under the Chemical and Biological Mass Spectrometer Block II program. The CBMS Block II is designed to optimize detection of both chemical and biological agents through the use of direct sampling inlets [I], a multi- ported sampling valve and a turbo- based vacuum system to support chemical ionization. Unit mass resolution using air as the buffer gas [2] has been obtained using this design. Software to control the instrument and to analyze the data generated from the instrument has also been newly developed. Detection of chemical agents can be accomplished. using the CBMS Block II design via one of two inlets - a l/ I 6'' stainless steel sample line -Chemical Warfare Air (CW Air) or a ground probe with enclosed capillary currently in use by the US Army - CW Ground. The Block II design is capable of both electron ionization and chemical ionization. Ethanol is being used as the Cl reagent based on a study indicating best performance for the Biological Warfare (BW) detection task (31). Data showing good signal to noise for 500 pg of methyl salicylate injected into the CW Air inlet, 50 ng of dimethylmethylphosphonate exposed to the CW Ground probe and 5 ng of methyl stearate analyzed using the pyrolyzer inlet were presented. Biological agents are sampled using a ''bio-concentrator'' unit that is designed to concentrate particles in the low micron range. Particles are collected in the bottom of a quartz pyrolyzer tube. An automated injector is being developed to deliver approximately 2 pL of a methylating reagent, tetramethylamonium- hydroxide to 'the collected particles. Pyrolysis occurs by rapid heating to ca. 55OOC. Biological agents are then characterized by their fatty acid methyl ester profiles and by other biomarkers. A library of ETOH- Cl/ pyrolysis MS data of microorganisms used for a recently published study [3] has been expanded with additional bacteria and fungi. These spectra were acquired on a Finnigan Magnum ion trap using helium buffer gas. A new database of Cl spectra of microorganisms is planned using the CBMS Block II instrument and air as the buffer gas. Using the current database, the fatty acid composition of the organisms was compared using the percentage of the ion current attributable to fatty acids. The data presented suggest promising rules for discrimination of these organisms. Strain, growth media and vegetative state do contribute to some of the distributions observed in the data. However, the data distributions observed in the current study only reflect our experience to date and do not fully represent the variability that might be expected in practice: Acquisition of MS/ MS spectra has begun (using He and air buffer gas) of the protonated molecular ion of a variety of fatty acids and for a number of ions nominally assigned as fatty acids from microorganisms. These spectra will be used to help verify fatty acid .

  10. THE APPLICATION OF SINGLE PARTICLE AEROSOL MASS SPECTROMETRY FOR THE DETECTION AND IDENTIFICATION OF HIGH EXPLOSIVES AND CHEMICAL WARFARE AGENTS

    SciTech Connect (OSTI)

    Martin, A

    2006-10-23

    Single Particle Aerosol Mass Spectrometry (SPAMS) was evaluated as a real-time detection technique for single particles of high explosives. Dual-polarity time-of-flight mass spectra were obtained for samples of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX), and pentaerythritol tetranitrate (PETN); peaks indicative of each compound were identified. Composite explosives, Comp B, Semtex 1A, and Semtex 1H were also analyzed, and peaks due to the explosive components of each sample were present in each spectrum. Mass spectral variability with laser fluence is discussed. The ability of the SPAMS system to identify explosive components in a single complex explosive particle ({approx}1 pg) without the need for consumables is demonstrated. SPAMS was also applied to the detection of Chemical Warfare Agent (CWA) simulants in the liquid and vapor phases. Liquid simulants for sarin, cyclosarin, tabun, and VX were analyzed; peaks indicative of each simulant were identified. Vapor phase CWA simulants were adsorbed onto alumina, silica, Zeolite, activated carbon, and metal powders which were directly analyzed using SPAMS. The use of metal powders as adsorbent materials was especially useful in the analysis of triethyl phosphate (TEP), a VX stimulant, which was undetectable using SPAMS in the liquid phase. The capability of SPAMS to detect high explosives and CWA simulants using one set of operational conditions is established.

  11. Metabolomics relative quantitation with mass spectrometry using chemical derivatization and isotope labeling

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    O'Maille, Grace; Go, Eden P.; Hoang, Linh; Want, Elizabeth J.; Smith, Colin; O'Maille, Paul; NordstrÖm, Anders; Morita, Hirotoshi; Qin, Chuan; Uritboonthai, Wilasinee; et al

    2008-01-01

    Comprehensive detection and quantitation of metabolites from a biological source constitute the major challenges of current metabolomics research. Two chemical derivatization methodologies, butylation and amination, were applied to human serum for ionization enhancement of a broad spectrum of metabolite classes, including steroids and amino acids. LC-ESI-MS analysis of the derivatized serum samples provided a significant signal elevation across the total ion chromatogram to over a 100-fold increase in ionization efficiency. It was also demonstrated that derivatization combined with isotopically labeled reagents facilitated the relative quantitation of derivatized metabolites from individual as well as pooled samples.

  12. Linear electric field mass spectrometry

    DOE Patents [OSTI]

    McComas, D.J.; Nordholt, J.E.

    1992-12-01

    A mass spectrometer and methods for mass spectrometry are described. The apparatus is compact and of low weight and has a low power requirement, making it suitable for use on a space satellite and as a portable detector for the presence of substances. High mass resolution measurements are made by timing ions moving through a gridless cylindrically symmetric linear electric field. 8 figs.

  13. Single Cell Analysis Using Microfluidics Coupled to Ultrasensitive Mass Spectrometry

    E-Print Network [OSTI]

    Single Cell Analysis Using Microfluidics Coupled to Ultrasensitive Mass Spectrometry PI Ryan Kelly is to combine microfluidic sample preparation and separations with the ultrasensitive mass spectrometry (MS without the need for chemical labeling. We will combine our expertise in the fields of microfluidics

  14. Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Kelly, Ryan T.; Marginean, Ioan; Tang, Keqi

    2014-06-13

    Electrospray Ionization (ESI) is a process whereby gas phase ions are created from molecules in solution. As a solution exits a narrow tube in the presence of a strong electric field, an aerosol of charged droplets are is formed that produces gas phase ions as they it desolvates. ESI-MS comprises the creation of ions by ESI and the determination of their mass to charge ratio (m/z) by MS.

  15. Chemical Characterization of Crude Petroleum Using Nanospray Desorption Electrospray Ionization Coupled with High-Resolution Mass Spectrometry

    SciTech Connect (OSTI)

    Eckert, Peter A.; Roach, Patrick J.; Laskin, Alexander; Laskin, Julia

    2012-02-07

    Nanospray desorption electrospray ionization (nano-DESI) combined with high-resolution mass spectrometry was used for the first time for the analysis of liquid petroleum crude oil samples. The analysis was performed in both positive and negative ionization modes using three solvents one of which (acetonitrile/toluene mixture) is commonly used in petroleomics studies while two other polar solvents (acetonitrile/water and methanol/water mixtures) are generally not compatible with petroleum characterization using mass spectrometry. The results demonstrate that nano-DESI analysis efficiently ionizes petroleum constituents soluble in a particular solvent. When acetonitrile/toluene is used as a solvent, nano-DESI generates electrospray-like spectra. In contrast, strikingly different spectra were obtained using acetonitrile/water and methanol/water. Comparison with the literature data indicates that these solvents selectively extract water-soluble constituents of the crude oil. Water-soluble compounds are predominantly observed as sodium adducts in nano-DESI spectra indicating that addition of sodium to the solvent may be a viable approach for efficient ionization of water-soluble crude oil constituents. Nano-DESI enables rapid screening of different classes of compounds in crude oil samples using solvents that are rarely used for petroleum characterization.

  16. Advances in Chromatography, Mass Spectrometry & Lab Automation

    E-Print Network [OSTI]

    Vertes, Akos

    #12;Advances in Chromatography, Mass Spectrometry & Lab Automation 2 Publisher's Note Kevin Davies&EN Media Group 4 Top Ten Chromatography, Mass Spectrometry, and Lab Automation Papers APPLICATION NOTES 10&EN Supplement of 2015: "Advances in Chromatography, Mass Spectrometry, and Lab Automation." This supplement

  17. Chemistry of ?-pinene and naphthalene oxidation products generated in a Potential Aerosol Mass (PAM) chamber as measured by acetate chemical ionization mass spectrometry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chhabra, P. S.; Lambe, A. T.; Canagaratna, M. R.; Stark, H.; Jayne, J. T.; Onasch, T. B.; Davidovits, P.; Kimmel, J. R.; Worsnop, D. R.

    2014-07-01

    Recent developments in high resolution, time-of-flight chemical ionization mass spectrometry (HR-ToF-CIMS) have made possible the direct detection of atmospheric organic compounds in real-time with high sensitivity and with little or no fragmentation, including low volatility, highly oxygenated organic vapors that are precursors to secondary organic aerosol formation. Here, for the first time, we examine gas-phase O3 and OH oxidation products of ?-pinene and naphthalene formed in the PAM flow reactor with an HR-ToF-CIMS using acetate reagent ion chemistry. Integrated OH exposures ranged from 1.2 × 1011 to 9.7 × 1011 molec cm?3 s, corresponding to approximately 1.0 to 7.5 daysmore »of equivalent atmospheric oxidation. Measured gas-phase organic acids are similar to those previously observed in environmental chamber studies. For both precursors, we find that acetate-CIMS spectra capture both functionalization (oxygen addition) and fragmentation (carbon loss) as a function of OH exposure. The level of fragmentation is observed to increase with increased oxidation. We present a method that estimates vapor pressures of organic molecules using the measured O/C ratio, H/C ratio, and carbon number for each compound detected by the CIMS. The predicted condensed-phase SOA average acid yields and O/C and H/C ratios agree within uncertainties with previous AMS measurements and ambient CIMS results. While acetate reagent ion chemistry is used to selectively measure organic acids, in principle this method can be applied to additional reagent ion chemistries depending on the application.« less

  18. Electrospray Mass Spectrometry | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    have come up with a technology that should speed DOE's remediation work while cutting costs. The technology is electrospray mass spectrometry (EMS), which creates gas phase...

  19. Application of high-resolution time-of-flight chemical ionization mass spectrometry measurements to estimate volatility distributions of ?-pinene and naphthalene oxidation products

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chhabra, P. S.; Lambe, A. T.; Canagaratna, M. R.; Stark, H.; Jayne, J. T.; Onasch, T. B.; Davidovits, P.; Kimmel, J. R.; Worsnop, D. R.

    2015-01-05

    Recent developments in high-resolution time-of-flight chemical ionization mass spectrometry (HR-ToF-CIMS) have made it possible to directly detect atmospheric organic compounds in real time with high sensitivity and with little or no fragmentation, including low-volatility, highly oxygenated organic vapors that are precursors to secondary organic aerosol formation. Here, using ions identified by high-resolution spectra from an HR-ToF-CIMS with acetate reagent ion chemistry, we develop an algorithm to estimate the vapor pressures of measured organic acids. The algorithm uses identified ion formulas and calculated double bond equivalencies, information unavailable in quadrupole CIMS technology, as constraints for the number of possible oxygen-containing functionalmore »groups. The algorithm is tested with acetate chemical ionization mass spectrometry (acetate-CIMS) spectra of O3 and OH oxidation products of ?-pinene and naphthalene formed in a flow reactor with integrated OH exposures ranged from 1.2 × 1011 to 9.7 × 1011 molec s cm?3, corresponding to approximately 1.0 to 7.5 days of equivalent atmospheric oxidation. Measured gas-phase organic acids are similar to those previously observed in environmental chamber studies. For both precursors, we find that acetate-CIMS spectra capture both functionalization (oxygen addition) and fragmentation (carbon loss) as a function of OH exposure. The level of fragmentation is observed to increase with increased oxidation. The predicted condensed-phase secondary organic aerosol (SOA) average acid yields and O/C and H/C ratios agree within uncertainties with previous chamber and flow reactor measurements and ambient CIMS results. While acetate reagent ion chemistry is used to selectively measure organic acids, in principle this method can be applied to additional reagent ion chemistries depending on the application.« less

  20. New approaches for the chemical and physical characterization of aerosols using a single particle mass spectrometry based technique

    E-Print Network [OSTI]

    Spencer, Matthew Todd

    2007-01-01

    1-2% of the oil mass, however the calcium ion peak at m/z 40and elemental carbon (EC) peaks. The HDDV oil mass spectraoil mass spectra were characterized by an intense Ca + ion peak and

  1. Microdroplet fusion mass spectrometry for fast reaction kinetics

    E-Print Network [OSTI]

    Zare, Richard N.

    Microdroplet fusion mass spectrometry for fast reaction kinetics Jae Kyoo Leea,b , Samuel Kima,b,1 investigated the fusion of high-speed liquid droplets as a way to record the kinetics of liquid-phase chemical between the mass spec- trometer inlet and the droplet fusion center. Fused droplet trajec- tories were

  2. Final Technical Report for DE-FG02-06ER15835: Chemical Imaging with 100nm Spatial Resolution: Combining High Resolution Flurosecence Microscopy and Ion Mobility Mass Spectrometry

    SciTech Connect (OSTI)

    Buratto, Steven K.

    2013-09-03

    We have combined, in a single instrument, high spatial resolution optical microscopy with the chemical specificity and conformational selectivity of ion mobility mass spectrometry. We discuss the design and construction of this apparatus as well as our efforts in applying this technique to thin films of molecular semiconductor materials.

  3. Investigation of the chemical interface in the soybean–aphid and rice–bacteria interactions using MALDI-mass spectrometry imaging

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Klein, Adam T.; Yagnik, Gargey B.; Hohenstein, Jessica D.; Ji, Zhiyuan; Zi, Jiachen; Reichert, Malinda D.; MacIntosh, Gustavo C.; Yang, Bing; Peters, Reuben J.; Vela, Javier; et al

    2015-04-27

    Mass spectrometry imaging (MSI) is an emerging technology for high-resolution plant biology. It has been utilized to study plant–pest interactions, but limited to the surface interfaces. Here we expand the technology to explore the chemical interactions occurring inside the plant tissues. Two sample preparation methods, imprinting and fracturing, were developed and applied, for the first time, to visualize internal metabolites of leaves in matrix-assisted laser desorption ionization (MALDI)-MSI. This is also the first time nanoparticle-based ionization was implemented to ionize diterpenoid phytochemicals that were difficult to analyze with traditional organic matrices. The interactions between rice–bacterium and soybean–aphid were investigated asmore »two model systems to demonstrate the capability of high-resolution MSI based on MALDI. Localized molecular information on various plant- or pest-derived chemicals provided valuable insight for the molecular processes occurring during the plant–pest interactions. Basically, salicylic acid and isoflavone based resistance was visualized in the soybean–aphid system and antibiotic diterpenoids in rice–bacterium interactions.« less

  4. New approaches for the chemical and physical characterization of aerosols using a single particle mass spectrometry based technique

    E-Print Network [OSTI]

    Spencer, Matthew Todd

    2007-01-01

    California Figure 4.6 Pie charts for the particle chemical2 Figure 2 Figure 4.6 Pie charts for the particle chemicalhave d m = 250 nm. Top pie chart contains the particle

  5. ACCOUNT AND PERSPECTIVE Macromolecule Mass Spectrometry

    E-Print Network [OSTI]

    Karypis, George

    ACCOUNT AND PERSPECTIVE Macromolecule Mass Spectrometry: Citation Mining of User Documents Ronald N. Kostoff and Clifford D. Bedford Office of Naval Research, Arlington, Virginia, USA J. Antonio del Ri impacted research, technology development, and applications. Citation Mining, an integration of citation

  6. Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis

    SciTech Connect (OSTI)

    Kehimkar, Benjamin; Hoggard, Jamin C.; Marney, Luke C.; Billingsley, Matthew; Fraga, Carlos G.; Bruno, Thomas J.; Synovec, Robert E.

    2014-01-31

    There is an increased need to more fully assess and control the composition of kerosene based rocket propulsion fuels, namely RP-1 and RP-2. In particular, it is crucial to be able to make better quantitative connections between the following three attributes: (a) fuel performance, (b) fuel properties (flash point, density, kinematic viscosity, net heat of combustion, hydrogen content, etc) and (c) the chemical composition of a given fuel (i.e., specific chemical compounds and compound classes present as a result of feedstock blending and processing). Indeed, recent efforts in predicting fuel performance through modeling put greater emphasis on detailed and accurate fuel properties and fuel compositional information. In this regard, advanced distillation curve (ADC) metrology provides improved data relative to classical boiling point and volatility curve techniques. Using ADC metrology, data obtained from RP-1 and RP-2 fuels provides compositional variation information that is directly relevant to predictive modeling of fuel performance. Often, in such studies, one-dimensional gas chromatography (GC) combined with mass spectrometry (MS) is typically employed to provide chemical composition information. Building on approaches using GC-MS, but to glean substantially more chemical composition information from these complex fuels, we have recently studied the use of comprehensive two dimensional gas chromatography combined with time-of-flight mass spectrometry (GC × GC - TOFMS) to provide chemical composition data that is significantly richer than that provided by GC-MS methods. In this report, by applying multivariate data analysis techniques, referred to as chemometrics, we are able to readily model (correlate) the chemical compositional information from RP-1 and RP-2 fuels provided using GC × GC - TOFMS, to the fuel property information such as that provided by the ADC method and other specification properties. We anticipate that this new chemical analysis strategy will have broad implications for the development of high fidelity composition-property models, leading to an optimized approach to fuel formulation and specification for advanced engine cycles.

  7. Metalation and Demetalation of Human Metallothionein Studied by Ion Mobility Mass Spectrometry 

    E-Print Network [OSTI]

    Chen, Shu-Hua

    2015-04-28

    The mechanism of cadmium binding to intact human metallothionein-2A (MT) is investigated. We describe two complementary mass spectrometry (MS) strategies to study the metalation/demetalation mechanism: (i) chemical labeling ...

  8. Development of Advanced Optics and High Resolution Instrumentation for Mass Spectrometry Based Proteomics 

    E-Print Network [OSTI]

    Sherrod, Stacy D.

    2010-01-14

    Imaging mass spectrometry (MS) analysis allows scientists the ability to obtain spatial and chemical information of analytes on a wide variety of surfaces. The ability to image biological analytes is an important tool in ...

  9. Monolithic multinozzle emitters for nanoelectrospray mass spectrometry

    DOE Patents [OSTI]

    Wang, Daojing (Daly City, CA); Yang, Peidong (Kensington, CA); Kim, Woong (Seoul, KR); Fan, Rong (Pasadena, CA)

    2011-09-20

    Novel and significantly simplified procedures for fabrication of fully integrated nanoelectrospray emitters have been described. For nanofabricated monolithic multinozzle emitters (NM.sup.2 emitters), a bottom up approach using silicon nanowires on a silicon sliver is used. For microfabricated monolithic multinozzle emitters (M.sup.3 emitters), a top down approach using MEMS techniques on silicon wafers is used. The emitters have performance comparable to that of commercially-available silica capillary emitters for nanoelectrospray mass spectrometry.

  10. Impurity Profiling of a Chemical Weapon Precursor for Possible Forensic Signatures by Comprehensive Two-Dimensional Gas Chromatography/Mass Spectrometry and Chemometrics

    SciTech Connect (OSTI)

    Hoggard, Jamin C.; Wahl, Jon H.; Synovec, Robert E.; Mong, Gary M.; Fraga, Carlos G.

    2010-01-15

    In this work we present the feasibility of using analytical chemical and chemometric methodologies to reveal and exploit the organic impurity profiles from commercial dimethyl methylphosphonate (DMMP) samples to illustrate the type of forensic information that may be obtained from chemical-attack evidence. Using DMMP as a model compound for a toxicant that may be used in a chemical attack, we used comprehensive two-dimensional gas chromatography mass spectrometric detection (GC × GC-TOFMS) to detect and identify trace organic impurities in six samples of commercially acquired DMMP. The GC x GC-TOFMS data were analyzed to produce impurity profiles for all six DMMP samples using 29 analyte impurities. The use of PARAFAC for the mathematical resolution of overlap GC x GC peaks ensured clean spectra for the identification of many of the detected analytes by spectral library matching. The use of statistical pairwise comparison revealed that there were trace impurities that were quantitatively similar and different among five of the six DMMP samples. Two of the DMMP samples were revealed to have identical impurity profiles by this approach. The use of nonnegative matrix factorization proved that there were five distinct DMMP sample types as illustrated by the clustering of the multiple DMMP analyses into 5 distinct clusters in the scores plots. The two indistinguishable DMMP samples were confirmed by their chemical supplier to be from the same bulk source. Sample information from the other chemical suppliers supported that the other five DMMP samples were likely from different bulk sources. These results demonstrate that the matching of synthesized products from the same source is possible using impurity profiling. In addition, the identified impurities common to all six DMMP samples provide strong evidence that basic route information can be obtained from impurity profiles. In addition, impurities that may be unique to the sole bulk manufacturer of DMMP were found in some of the DMMP samples.

  11. In situ secondary ion mass spectrometry analysis

    SciTech Connect (OSTI)

    Groenewold, G.S.; Applehans, A.D.; Ingram, J.C.; Delmore, J.E.; Dahl, D.A.

    1993-01-01

    The direct detection of tributyl phosphate (TBP) on rocks using molecular beam surface analysis [MBSA or in situ secondary ion mass spectrometry (SIMS)] is demonstrated. Quantities as low as 250 ng were detected on basalt and sandstone with little or no sample preparation. Detection of TBP on soil has proven to be more problematic and requires further study. Ethylenediaminetetraacetic acid (EDTA) is more difficult to detect because it is very reactive with surfaces of interest. Nevertheless, it is possible to detect EDTA if the acidity of the surface is controlled. The detection of EDTA-metal complexes is currently an open question, but evidence is presented for the detection of ions arising from a EDTA-lead complex. Carboxylic acids (i.e., citric, ascorbic, malic, succinic, malonic, and oxalic) give characteristic SIM spectra, but their detection on sample surfaces awaits evaluation.

  12. A new detector for mass spectrometry: Direct detection of low...

    Office of Scientific and Technical Information (OSTI)

    A new detector for mass spectrometry: Direct detection of low energy ions using a multi-pixel photon counter Citation Details In-Document Search Title: A new detector for mass...

  13. Digital microfluidic sample preparation for biological mass spectrometry 

    E-Print Network [OSTI]

    Stokes, Adam A.

    2011-06-27

    The use of mass spectrometry in the biosciences has undergone huge growth in re- cent years due to sustained effort in the development of new ionisation techniques, more powerful mass analysers and better bioinformatic ...

  14. Laser Mass Spectrometry in Planetary Science

    SciTech Connect (OSTI)

    Wurz, P.; Whitby, J. A.; Managadze, G. G.

    2009-06-16

    Knowing the chemical, elemental, and isotopic composition of planetary objects allows the study of their origin and evolution within the context of our solar system. Exploration plans in planetary research of several space agencies consider landing spacecraft for future missions. Although there have been successful landers in the past, more landers are foreseen for Mars and its moons, Venus, the jovian moons, and asteroids. Furthermore, a mass spectrometer on a landed spacecraft can assist in the sample selection in a sample-return mission and provide mineralogical context, or identify possible toxic soils on Mars for manned Mars exploration. Given the resources available on landed spacecraft mass spectrometers, as well as any other instrument, have to be highly miniaturised.

  15. Correlations in the chemical composition of rural background atmospheric aerosol in the UK determined in real time using time-of-flight mass spectrometry 

    E-Print Network [OSTI]

    Beddows, David C S; Donovan, Robert J; Harrison, Roy M; Heal, Mathew R; Kinnersley, Robert P; King, Martin; Nicholson, David; Thompson, Katherine

    2004-01-01

    polluted air mass that had passed over the British mainland before reaching Eskdalemuir, interposed between two cleaner air masses that had arrived directly from the sea. Such changes in the background aerosol could clearly be very important to studies...

  16. Novel two-step laser ablation and ionization mass spectrometry (2S-LAIMS) of actor-spectator ice layers: Probing chemical composition of D{sub 2}O ice beneath a H{sub 2}O ice layer

    SciTech Connect (OSTI)

    Yang, Rui Gudipati, Murthy S.

    2014-03-14

    In this work, we report for the first time successful analysis of organic aromatic analytes imbedded in D{sub 2}O ices by novel infrared (IR) laser ablation of a layered non-absorbing D{sub 2}O ice (spectator) containing the analytes and an ablation-active IR-absorbing H{sub 2}O ice layer (actor) without the analyte. With these studies we have opened up a new method for the in situ analysis of solids containing analytes when covered with an IR laser-absorbing layer that can be resonantly ablated. This soft ejection method takes advantage of the tenability of two-step infrared laser ablation and ultraviolet laser ionization mass spectrometry, previously demonstrated in this lab to study chemical reactions of polycyclic aromatic hydrocarbons (PAHs) in cryogenic ices. The IR laser pulse tuned to resonantly excite only the upper H{sub 2}O ice layer (actor) generates a shockwave upon impact. This shockwave penetrates the lower analyte-containing D{sub 2}O ice layer (spectator, a non-absorbing ice that cannot be ablated directly with the wavelength of the IR laser employed) and is reflected back, ejecting the contents of the D{sub 2}O layer into the vacuum where they are intersected by a UV laser for ionization and detection by a time-of-flight mass spectrometer. Thus, energy is transmitted from the laser-absorbing actor layer into the non-absorbing spectator layer resulting its ablation. We found that isotope cross-contamination between layers was negligible. We also did not see any evidence for thermal or collisional chemistry of PAH molecules with H{sub 2}O molecules in the shockwave. We call this “shockwave mediated surface resonance enhanced subsurface ablation” technique as “two-step laser ablation and ionization mass spectrometry of actor-spectator ice layers.” This method has its roots in the well-established MALDI (matrix assisted laser desorption and ionization) method. Our method offers more flexibility to optimize both the processes—ablation and ionization. This new technique can thus be potentially employed to undertake in situ analysis of materials imbedded in diverse media, such as cryogenic ices, biological samples, tissues, minerals, etc., by covered with an IR-absorbing laser ablation medium and study the chemical composition and reaction pathways of the analyte in its natural surroundings.

  17. Development of A Cryogenic Drift Cell Spectrometer and Methods for Improving the Analytical Figures of Merit for Ion Mobility-Mass Spectrometry Analysis 

    E-Print Network [OSTI]

    May, Jody C.

    2010-10-12

    A cryogenic (325-80 K) ion mobility-mass spectrometer was designed and constructed in order to improve the analytical figures-of-merit for the chemical analysis of small mass analytes using ion mobility-mass spectrometry. ...

  18. Accelerator mass spectrometry program at the University of Washington

    SciTech Connect (OSTI)

    Farwell, G.W.; Leach, D.D.; Grootes, P.M.; Schmidt, F.H.

    1984-04-10

    The University uses an FN-Tandem for /sup 14/C and /sup 10/Be measurements. Three main problems for accelerator-mass-spectrometry are normalization, stability, and sample preparation. The approach to these problems is discussed. (GHT)

  19. Molecular Beam Mass Spectrometry (MBMS) (Revised) (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2011-07-01

    This fact sheet provides information about Molecular Beam Mass Spectrometry (MBMS) capabilities and applications at NREL's National Bioenergy Center. NREL has six MBMS systems that researchers and industry partners can use to understand thermochemical biomass conversion and biomass composition recalcitrance.

  20. Subcellular analysis by laser ablation electrospray ionization mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos; Stolee, Jessica A; Shrestha, Bindesh

    2014-12-02

    In various embodiments, a method of laser ablation electrospray ionization mass spectrometry (LAESI-MS) may generally comprise micro-dissecting a cell comprising at least one of a cell wall and a cell membrane to expose at least one subcellular component therein, ablating the at least one subcellular component by an infrared laser pulse to form an ablation plume, intercepting the ablation plume by an electrospray plume to form ions, and detecting the ions by mass spectrometry.

  1. High-performance MEMS square electrode quadrupole mass filters for chip-scale mass spectrometry

    E-Print Network [OSTI]

    Cheung, Kerry

    We report exciting experimental data from a low-cost, high-performance square electrode quadrupole mass filter with integrated ion optics intended for chips-cale mass spectrometry. The device showed a mass range of 650 amu ...

  2. Laser desorption lamp ionization source for ion trap mass spectrometry

    E-Print Network [OSTI]

    Zare, Richard N.

    Laser desorption lamp ionization source for ion trap mass spectrometry Qinghao Wu and Richard N. Zare* A two-step laser desorption lamp ionization source coupled to an ion trap mass spectrometer (LDLI-ITMS) has been constructed and characterized. The pulsed infrared (IR) output of an Nd:YAG laser (1064 nm

  3. Direct analysis of samples by mass spectrometry: From elements to bio-molecules using laser ablation inductively couple plasma mass spectrometry and laser desorption/ionization mass spectrometry

    SciTech Connect (OSTI)

    Perdian, David C.

    2009-08-19

    Mass spectrometric methods that are able to analyze solid samples or biological materials with little or no sample preparation are invaluable to science as well as society. Fundamental research that has discovered experimental and instrumental parameters that inhibit fractionation effects that occur during the quantification of elemental species in solid samples by laser ablation inductively coupled plasma mass spectrometry is described. Research that determines the effectiveness of novel laser desorption/ionization mass spectrometric methods for the molecular analysis of biological tissues at atmospheric pressure and at high spatial resolution is also described. A spatial resolution is achieved that is able to analyze samples at the single cell level.

  4. Matrix Effects in Biological Mass Spectrometry Imaging: Identification and Compensation

    SciTech Connect (OSTI)

    Lanekoff, Ingela T.; Stevens, Susan; Stenzel-Poore, Mary; Laskin, Julia

    2014-07-21

    Matrix effects in mass spectrometry imaging (MSI) may affect the observed molecular distribution in chemical and biological systems. In this study, we introduce an experimental approach that efficiently compensates for matrix effects in nanospray desorption electrospray ionization (nano-DESI) MSI without introducing any complexity into the experimental protocol. We demonstrate compensation for matrix effects in nano-DESI MSI of phosphatidylcholine (PC) in normal and ischemic mouse brain tissue by doping the nano-DESI solvent with PC standards. Specifically, we use mouse brain tissue of a middle cerebral artery occlusion (MCAO) stroke model with an ischemic region localized to one hemisphere of the brain. Due to similar suppression in ionization of endogenous PC molecules extracted from the tissue and PC standards added to the solvent, matrix effects are eliminated by normalizing the intensity of the sodium and potassium adducts of endogenous PC to the intensity of the corresponding adduct of the PC standard. This approach efficiently compensates for signal variations resulting from differences in the local concentrations of sodium and potassium in tissue sections and from the complexity of the extracted analyte mixture derived from local variations in molecular composition.

  5. Mass Spectrometry DOI: 10.1002/anie.201004861

    E-Print Network [OSTI]

    Zare, Richard N.

    Chien, Nick K. Davis, and Richard N. Zare* The ability to detect reactive intermediates in solution using mass spectrometry (MS) has significantly advanced in the last decade owing to the development in real time.[8] Transfer hydrogenation using Ru organometallic catalysts in the presence of a hydrogen

  6. Coming to a hospital near you: mass spectrometry imaging

    ScienceCinema (OSTI)

    Bowen, Ben

    2014-06-24

    Berkeley Lab's Ben Bowen discusses "Coming to a hospital near you: mass spectrometry imaging" in this Oct. 28, 2013 talk, which is part of a Science at the Theater event entitled Eight Big Ideas. Go here to watch the entire event with all 8 speakers.

  7. TECHNICAL BRIEF Mass spectrometry-based immuno-precipitation

    E-Print Network [OSTI]

    Lamond, Angus I.

    TECHNICAL BRIEF Mass spectrometry-based immuno-precipitation proteomics ­ The user's guide Sara ten Revised: December 7, 2010 Accepted: December 10, 2010 Immuno-precipitation (IP) experiments using MS but not described in the form of protocols. Keywords: Cell biology / Cumulative analysis / Immuno-precipitation

  8. Transition of Iodine Analysis to Accelerator Mass Spectrometry

    SciTech Connect (OSTI)

    M. L. Adamic; J. E. Olson; D. D. Jenson; J. G. Eisenmenger; M. G. Watrous

    2012-09-01

    This NA 22 funded research project investigated the transition of iodine isotopic analyses from thermal ionization mass spectrometry (TIMS) to an accelerator mass spectrometry (AMS) system. Previous work (Fiscal Year 2010) had demonstrated comparable data from TIMS and AMS. With AMS providing comparable data with improved background levels and vastly superior sample throughput, improvement in the sample extraction from environmental sample matrices was needed to bring sample preparation throughput closer to the operation level of the instrument. Previous research used an extraction chemistry that was not optimized for yield or refined for reduced labor to prove the principle. This research was done to find an extraction with better yield using less labor per sample to produce a sample ready for the AMS instrument. An extraction method using tetramethyl ammonium hydroxide (TMAH) was developed for removal of iodine species from high volume air filters. The TMAH with gentle heating was superior to the following three extraction methods: ammonium hydroxide aided by sonication, acidic and basic extraction aided by microwave, and ethanol mixed with sodium hydroxide. Taking the iodine from the extraction solvent to being ready for AMS analysis was accomplished by a direct precipitation, as well as, using silver wool to harvest the iodine from the TMAH. Portions of the same filters processed in FY 2010 were processed again with the improved extraction scheme followed by successful analysis by AMS at the Swiss Federal Institute of Technology. The data favorably matched the data obtained in 2010. The time required for analysis has been reduced over the aqueous extraction/AMS approach developed in FY 2010. For a hypothetical batch of 30 samples, the AMS methodology is about 10 times faster than the traditional gas phase chemistry and TIMS analysis. As an additional benefit, background levels for the AMS method are about 1000 times lower than TIMS. This results from the fundamental mechanisms of ionization in the AMS system and which produces a beneficial cleanup of molecular interferences. Continued clean operation of the extraction process was demonstrated through blank analysis included with all sample sets analyzed. INL work showed improvement on the first year’s demonstration of AMS vs. TIMS. An improved extraction of high volume air filters followed by isotopic analysis by AMS, can be used successfully to make iodine measurements with results comparable to those obtained by filter combustion and TIMS analysis. More progress on the conversion from an extract solution to an AMS sample ready for analysis is still needed. Although the preparation scheme through AMS is already at a higher performing thoughput than TIMS, the chemical preparation cannot match the instrument capability for number of samples per day without further development.

  9. Cross-Linking and Mass Spectrometry Methodologies to Facilitate Structural Biology: Finding a Path through the Maze

    SciTech Connect (OSTI)

    Merkley, Eric D.; Cort, John R.; Adkins, Joshua N.

    2013-09-01

    Multiprotein complexes, rather than individual proteins, make up a large part of the biological macromolecular machinery of a cell. Understanding the structure and organization of these complexes is critical to understanding cellular function. Chemical cross-linking coupled with mass spectrometry is emerging as a complementary technique to traditional structural biology methods and can provide low-resolution structural information for a multitude of purposes, such as distance constraints in computational modeling of protein complexes. In this review, we discuss the experimental considerations for successful application of chemical cross-linking-mass spectrometry in biological studies and highlight three examples of such studies from the recent literature. These examples (as well as many others) illustrate the utility of a chemical cross-linking-mass spectrometry approach in facilitating structural analysis of large and challenging complexes.

  10. Mass spectral characterization of oxygen-containing aromatics with methanol chemical ionization

    SciTech Connect (OSTI)

    Buchanan, M.V.

    1984-03-01

    Chemical ionization mass spectrometry with methanol and deuterated methanol as ionization reagents is used to differentiate oxygen-containing aromatics, including phenols, aromatic ethers, and aromatic substituted alcohols, as well as compounds containing more than one oxygen atom. The analogous sulfur-containing aromatics may be similarly differentiated. Methanol chemical ionization is used to characterize a neutral aromatic polar subfraction of a coal-derived liquid by combined gas chromatography/mass spectrometry. 16 references, 2 tables, 1 figure.

  11. Characterization of the Molecular Composition of Secondary Organic Aerosols using High Resolution Mass Spectrometry

    E-Print Network [OSTI]

    Sellon, Rachel Elizabeth

    2012-01-01

    mass spectrometry, Analytical Chemistry, 82(19), 7979-7986.mass spectrometry, Analytical Chemistry, 79(21), Altieri, K.of organic compounds, Analytical Chemistry, 35(13), 2146-&.

  12. A study of the formation of cluster ions from metal acetates using plasma desorption mass spectrometry 

    E-Print Network [OSTI]

    Mendez Silvagnoli, Winston Reinaldo

    1995-01-01

    A novel application of desorption/ionization methods of mass spectrometry, e. g. plasma desorption mass spectrometry (PDMS), is the analysis of both the composition and structure of solid materials in one experiment. Cluster ions emitted from...

  13. Small system for tritium accelerator mass spectrometry

    DOE Patents [OSTI]

    Roberts, M.L.; Davis, J.C.

    1993-02-23

    Apparatus for ionizing and accelerating a sample containing isotopes of hydrogen and detecting the ratios of hydrogen isotopes contained in the sample is disclosed. An ion source generates a substantially linear ion beam including ions of tritium from the sample. A radio-frequency quadrupole accelerator is directly coupled to and axially aligned with the source at an angle of substantially zero degrees. The accelerator accelerates species of the sample having different mass to different energy levels along the same axis as the ion beam. A spectrometer is used to detect the concentration of tritium ions in the sample. In one form of the invention, an energy loss spectrometer is used which includes a foil to block the passage of hydrogen, deuterium and [sup 3]He ions, and a surface barrier or scintillation detector to detect the concentration of tritium ions. In another form of the invention, a combined momentum/energy loss spectrometer is used which includes a magnet to separate the ion beams, with Faraday cups to measure the hydrogen and deuterium and a surface barrier or scintillation detector for the tritium ions.

  14. Charge Prediction of Lipid Fragments in Mass Spectrometry

    SciTech Connect (OSTI)

    Schrom, Brian T.; Kangas, Lars J.; Ginovska, Bojana; Metz, Thomas O.; Miller, John H.

    2011-12-18

    An artificial neural network is developed for predicting which fragment is charged and which fragment is neutral for lipid fragment pairs produced from a liquid chromatography tandem mass spectrometry simulation process. This charge predictor is integrated into software developed at PNNL for in silico spectra generation and identification of metabolites known as Met ISIS. To test the effect of including charge prediction in Met ISIS, 46 lipids are used which show a reduction in false positive identifications when the charge predictor is utilized.

  15. Sheathless interface for coupling capillary electrophoresis with mass spectrometry

    SciTech Connect (OSTI)

    Wang, Chenchen; Tang, Keqi; Smith, Richard D.

    2014-06-17

    A sheathless interface for coupling capillary electrophoresis (CE) with mass spectrometry is disclosed. The sheathless interface includes a separation capillary for performing CE separation and an emitter capillary for electrospray ionization. A portion of the emitter capillary is porous or, alternatively, is coated to form an electrically conductive surface. A section of the emitter capillary is disposed within the separation capillary, forming a joint. A metal tube, containing a conductive liquid, encloses the joint.

  16. ²?²Cf-plasma desorption mass spectrometry of RNA nucleosides 

    E-Print Network [OSTI]

    Piper, Duane Gilbert

    1976-01-01

    . The average energy of the fragments from Cf are 79 MeV for the heavy particle and 104 MeV for the light particle, The plasma de- 22 sorption technique utilizes this energy to ionize the solid target samples. Penetration of the fission fragment... by Cf-plasma desorption mass spectrometry. Sample molecules are 252 volatilized and ionized by high-energy Cf fission particles. The mass of sample ions is determined by accelerating the volatil- ized tons into a flight tube where the ions separate...

  17. Controlled-Resonant Surface Tapping-Mode Scanning Probe Electrospray Ionization Mass Spectrometry Imaging

    SciTech Connect (OSTI)

    Lorenz, Matthias; Ovchinnikova, Olga S; Kertesz, Vilmos; Van Berkel, Gary J

    2014-01-01

    This paper reports on the advancement of a controlled-resonance surface tapping-mode single capillary liquid junction extraction/ESI emitter for mass spectrometry imaging. The basic instrumental setup and the general operation of the system were discussed and optimized performance metrics were presented. The ability to spot sample, lane scan and chemically image in an automated and controlled fashion were demonstrated. Rapid, automated spot sampling was demonstrated for a variety of compound types including the cationic dye basic blue 7, the oligosaccharide cellopentaose, and the protein equine heart cytochrome c. The system was used for lane scanning and chemical imaging of the cationic dye crystal violet in inked lines on glass and for lipid distributions in mouse brain thin tissue sections. Imaging of the lipids in mouse brain tissue under optimized conditions provided a spatial resolution of approximately 35 m based on the ability to distinguish between features observed both in the optical and mass spectral chemical images. The sampling spatial resolution of this system was comparable to the best resolution that has been reported for other types of atmospheric pressure liquid extraction-based surface sampling/ionization techniques used for mass spectrometry imaging.

  18. Future Directions of Structural Mass Spectrometry using Hydroxyl Radical Footprinting

    SciTech Connect (OSTI)

    J Kiselar; M Chance

    2011-12-31

    Hydroxyl radical protein footprinting coupled to mass spectrometry has been developed over the last decade and has matured to a powerful method for analyzing protein structure and dynamics. It has been successfully applied in the analysis of protein structure, protein folding, protein dynamics, and protein-protein and protein-DNA interactions. Using synchrotron radiolysis, exposure of proteins to a 'white' X-ray beam for milliseconds provides sufficient oxidative modification to surface amino acid side chains, which can be easily detected and quantified by mass spectrometry. Thus, conformational changes in proteins or protein complexes can be examined using a time-resolved approach, which would be a valuable method for the study of macromolecular dynamics. In this review, we describe a new application of hydroxyl radical protein footprinting to probe the time evolution of the calcium-dependent conformational changes of gelsolin on the millisecond timescale. The data suggest a cooperative transition as multiple sites in different molecular subdomains have similar rates of conformational change. These findings demonstrate that time-resolved protein footprinting is suitable for studies of protein dynamics that occur over periods ranging from milliseconds to seconds. In this review, we also show how the structural resolution and sensitivity of the technology can be improved as well. The hydroxyl radical varies in its reactivity to different side chains by over two orders of magnitude, thus oxidation of amino acid side chains of lower reactivity are more rarely observed in such experiments. Here we demonstrate that the selected reaction monitoring (SRM)-based method can be utilized for quantification of oxidized species, improving the signal-to-noise ratio. This expansion of the set of oxidized residues of lower reactivity will improve the overall structural resolution of the technique. This approach is also suggested as a basis for developing hypothesis-driven structural mass spectrometry experiments.

  19. RAPID COMMUNICATIONS IN MASS SPECTROMETRY Rapid Commun. Mass Spectrom. 2004; 18: 27062712

    E-Print Network [OSTI]

    Kim, Myung Soo

    a tryptophanyl residue Joo Yeon Oh, Jeong Hee Moon and Myung Soo Kim* National Creative Research Initiative mass spectrometry.7,8 The internal energy that ions acquire in the MALDI process or via colli- sional has been attempted also.11­13 Compared with CAD, PD may be considered a clean technique without

  20. An Analysis of Nuclear Fuel Burnup in the AGR 1 TRISO Fuel Experiment Using Gamma Spectrometry, Mass Spectrometry, and Computational Simulation Techniques

    SciTech Connect (OSTI)

    Jason M. Harp; Paul A. Demkowicz; Phillip L. Winston; James W. Sterbentz

    2014-10-01

    AGR 1 was the first in a series of experiments designed to test US TRISO fuel under high temperature gas-cooled reactor irradiation conditions. This experiment was irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) and is currently undergoing post irradiation examination (PIE) at INL and Oak Ridge National Laboratory. One component of the AGR 1 PIE is the experimental evaluation of the burnup of the fuel by two separate techniques. Gamma spectrometry was used to non destructively evaluate the burnup of all 72 of the TRISO fuel compacts that comprised the AGR 1 experiment. Two methods for evaluating burnup by gamma spectrometry were developed, one based on the Cs 137 activity and the other based on the ratio of Cs 134 and Cs 137 activities. Burnup values determined from both methods compared well with the values predicted from simulations. The highest measured burnup was 20.1 %FIMA for the direct method and 20.0 %FIMA for the ratio method (compared to 19.56% FIMA from simulations). An advantage of the ratio method is that the burnup of the cylindrical fuel compacts can determined in small (2.5 mm) axial increments and an axial burnup profile can be produced. Destructive chemical analysis by inductively coupled mass spectrometry (ICP MS) was then performed on selected compacts that were representative of the expected range of fuel burnups in the experiment to compare with the burnup values determined by gamma spectrometry. The compacts analyzed by mass spectrometry had a burnup range of 19.3 % FIMA to 10.7 % FIMA. The mass spectrometry evaluation of burnup for the four compacts agreed well with the gamma spectrometry burnup evaluations and the expected burnup from simulation. For all four compacts analyzed by mass spectrometry, the maximum range in the three experimentally determined values and the predicted value was 6% or less. The results confirm the accuracy of the nondestructive burnup evaluation from gamma spectrometry for TRISO fuel compacts across a burnup range of approximately 10 to 20 % FIMA and also validate the approach used in the physics simulation of the AGR 1 experiment.

  1. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    E-Print Network [OSTI]

    Suen, Timothy Wu

    2012-01-01

    Uranium Particles”, Analytical Chemistry 71, 2616 (1999). [mass spectrometry”, Trends in Analytical Chemistry 24, 255 (spec- trometry”, Analytical Chemistry 60, 1472 (1988). [82

  2. Laser ablation electrospray ionization (LAESI) for atmospheric pressure, In vivo, and imaging mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos (Reston, VA); Nemes, Peter (Silver Spring, MD)

    2011-11-29

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation (LA) with electrospray ionization (ESI).

  3. Three-dimensional molecular imaging by infrared laser ablation electrospray ionization mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos; Nemes, Peter

    2012-10-30

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation with electrospray ionization (ESI).

  4. Laser ablation electrospray ionization (LAESI) for atmospheric pressure, in vivo, and imaging mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos; Nemes, Peter

    2013-07-16

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation with electrospray ionization (ESI).

  5. Three-dimensional molecular imaging by infrared laser ablation electrospray ionization mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos; Nemes, Peter

    2013-07-16

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation with electrospray ionization (ESI).

  6. Laser ablation electrospray ionization (LAESI) for atmospheric pressure, in vivo, and imaging mass spectrometry

    SciTech Connect (OSTI)

    Vertes, Akos; Nemes, Peter

    2014-08-19

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation with electrospray ionization (ESI).

  7. Three-dimensional molecular imaging by infrared laser ablation electrospray ionization mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos (Reston, VA); Nemes, Peter (Silver Spring, MD)

    2011-06-21

    The field of the invention is atmospheric pressure mass spectrometry (MS), and more specifically a process and apparatus which combine infrared laser ablation with electrospray ionization (ESI).

  8. Accelerator Mass Spectrometry | U.S. DOE Office of Science (SC...

    Office of Science (SC) Website

    Accelerator Mass Spectrometry at ANL and ORNL Nuclear Physics (NP) NP Home About Research Facilities Science Highlights Benefits of NP Applications of Nuclear Science Applications...

  9. Focus on Advancing High Performance Mass Spectrometry, Honoring Dr. Richard D. Smith, Recipient of the 2013 Award for a Distinguished Contribution in Mass Spectrometry

    SciTech Connect (OSTI)

    Baker, Erin Shammel; Muddiman, David C.; Loo, Joseph

    2014-12-01

    This special focus issue of the Journal of the American Society for Mass Spectrometry celebrates the accomplishments of Dr. Richard D. Smith, the recipient of the 2013ASMS Award for a Distinguished Contribution in Mass Spectrometry, and who serves as a Battelle Fellow, Chief Scientist in the Biological Sciences Division, and Director of Proteomics Research at Pacific Northwest National Laboratory (PNNL) in Richland, WA. The award is for his development of the electrodynamic ion funnel.

  10. Structural determination of intact proteins using mass spectrometry

    DOE Patents [OSTI]

    Kruppa, Gary (San Francisco, CA); Schoeniger, Joseph S. (Oakland, CA); Young, Malin M. (Livermore, CA)

    2008-05-06

    The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.

  11. Top-down mass spectrometry on low-resolution instruments: Characterization of phosphopantetheinylated carrier

    E-Print Network [OSTI]

    Nizet, Victor

    Top-down mass spectrometry on low-resolution instruments: Characterization October 2007 Available online 1 November 2007 Abstract--Mass spectrometry (MS) is an important tool using multi-stage tandem MS on a common ion trap instrument to obtain high-resolution mea- surements

  12. Analytical Validation of Accelerator Mass Spectrometry for Pharmaceutical Development: the Measurement of Carbon-14 Isotope Ratio.

    SciTech Connect (OSTI)

    Keck, B D; Ognibene, T; Vogel, J S

    2010-02-05

    Accelerator mass spectrometry (AMS) is an isotope based measurement technology that utilizes carbon-14 labeled compounds in the pharmaceutical development process to measure compounds at very low concentrations, empowers microdosing as an investigational tool, and extends the utility of {sup 14}C labeled compounds to dramatically lower levels. It is a form of isotope ratio mass spectrometry that can provide either measurements of total compound equivalents or, when coupled to separation technology such as chromatography, quantitation of specific compounds. The properties of AMS as a measurement technique are investigated here, and the parameters of method validation are shown. AMS, independent of any separation technique to which it may be coupled, is shown to be accurate, linear, precise, and robust. As the sensitivity and universality of AMS is constantly being explored and expanded, this work underpins many areas of pharmaceutical development including drug metabolism as well as absorption, distribution and excretion of pharmaceutical compounds as a fundamental step in drug development. The validation parameters for pharmaceutical analyses were examined for the accelerator mass spectrometry measurement of {sup 14}C/C ratio, independent of chemical separation procedures. The isotope ratio measurement was specific (owing to the {sup 14}C label), stable across samples storage conditions for at least one year, linear over 4 orders of magnitude with an analytical range from one tenth Modern to at least 2000 Modern (instrument specific). Further, accuracy was excellent between 1 and 3 percent while precision expressed as coefficient of variation is between 1 and 6% determined primarily by radiocarbon content and the time spent analyzing a sample. Sensitivity, expressed as LOD and LLOQ was 1 and 10 attomoles of carbon-14 (which can be expressed as compound equivalents) and for a typical small molecule labeled at 10% incorporated with {sup 14}C corresponds to 30 fg equivalents. AMS provides an sensitive, accurate and precise method of measuring drug compounds in biological matrices.

  13. IDENTIFICATION OF STAPHYLOCOCCAL SPECIES BASED ON VARIATIONS IN PROTEIN SEQUENCES (MASS SPECTROMETRY) AND DNA SEQUENCE (sodA MICROARRAY)

    SciTech Connect (OSTI)

    Kooken, Jennifer M.; Fox, Karen F.; Fox, Alvin; Altomare, Diego; Creek, Kim E.; Wunschel, David S.; Pajares-Merino, Sara; Martinez-Ballesteros, Ilargi; Garaizar, Javier; Oyarzabal, Omar A.; Samadpour, Mansour

    2014-02-03

    IDENTIFICATION OF STAPHYLOCOCCAL SPECIES BASED ON VARIATIONS IN PROTEIN SEQUENCES (MASS SPECTROMETRY) AND DNA SEQUENCE (sodA MICROARRAY)

  14. ASSESSMENT OF MARKER PROTEINS IDENTIFIED IN WHOLE CELL EXTRACTS FOR BACTERIAL SPECIATION USING LIQUID CHROMATOGRAPHY ELECTROSPRAY IONIZATION TANDEM MASS SPECTROMETRY

    SciTech Connect (OSTI)

    Kooken, Jennifer M.; Fox, Karen F.; Fox, Alvin; Wunschel, David S.

    2014-02-02

    ASSESSMENT OF MARKER PROTEINS IDENTIFIED IN WHOLE CELL EXTRACTS FOR BACTERIAL SPECIATION USING LIQUID CHROMATOGRAPHY ELECTROSPRAY IONIZATION TANDEM MASS SPECTROMETRY

  15. 230Th-234U Age-Dating Uranium by Mass Spectrometry

    SciTech Connect (OSTI)

    Williams, R W; Gaffney, A M

    2012-04-18

    This is the standard operating procedure used by the Isotope Ratio Mass Spectrometry Group of the Chemical Sciences Division at LLNL for the preparation of a sample of uranium oxide or uranium metal for {sup 230}Th-{sup 234}U age-dating. The method described here includes the dissolution of a sample of uranium oxide or uranium metal, preparation of a secondary dilution, spiking of separate aliquots for uranium and thorium isotope dilution measurements, and purification of uranium and thorium aliquots for mass spectrometry. This SOP may be applied to uranium samples of unknown purity as in a nuclear forensic investigation, and also to well-characterized samples such as, for example, U{sub 3}O{sub 8} and U-metal certified reference materials. The sample of uranium is transferred to a quartz or PFA vial, concentrated nitric acid is added and the sample is heated on a hotplate at approximately 100 C for several hours until it dissolves. The sample solution is diluted with water to make the solution approximately 4 M HNO{sub 3} and hydrofluoric acid is added to make it 0.05 M HF. A secondary dilution of the primary uranium solution is prepared. Separate aliquots for uranium and thorium isotope dilution measurements are taken and spiked with {sup 233}U and {sup 229}Th, respectively. The spiked aliquot for uranium isotope dilution analysis is purified using EiChrom UTEVA resin. The spiked aliquot for thorium isotope dilution analysis is purified by, first, a 1.8 mL AG1x8 resin bed in 9 M HCl on which U adsorbs and Th passes through; second, adsorbing Th on a 1 mL AG1x8 resin bed in 8 M HNO{sub 3} and then eluting it with 9 M HCl followed by 0.1 M HCl + 0.005 M HF; and third, by passing the Th through a final 1.0 mL AG1x8 resin bed in 9 M HCl. The mass spectrometry is performed using the procedure 'Th and U Mass Spectrometry for {sup 230}Th-{sup 234}U Age Dating'.

  16. Trace elements in coal by glow discharge mass spectrometry

    SciTech Connect (OSTI)

    Jacobs, M.L.; Wilson, C.R.; Pestovich, J. Jr.

    1995-08-01

    A need and a demand exist for determining trace elements in coal and coal related by-products, especially those elements which may potentially be a health hazard. The provisions of the 1990 clean air act require that the EPA evaluate the emissions of electric utilities for trace elements and other potentially hazardous organic compounds. The coal fired electric utility industry supplies roughly 60% of the total generating capacity of 2,882,525 million kilowatt hours (nearly 3 trillion kilowatt hours) generated in the U.S. This is accomplished by 414 power plants scattered across the country that burned 813,508,000 short tons of coal in 1993. The relative volatility of some inorganic constituents in coal makes them more prone to be emitted to the atmosphere following combustion. The production of analytical data for trace elements is known to be a difficult task in coal and by-products of coal combustion (fly ash, bottom ash, gas streams, etc.), in terms of both sample collection and analytical determinations. There are several common analytical methods available to the analyst to determine trace elements in coal and coal by-products. In general analytical germs, the material to be analyzed can be totally solubilized (or extracted), or the elements analytes can be determined in the material as a solid. A relatively new elemental technique, Glow Discharge Mass Spectrometry (GDMS) can be used with solids as well. This new analytical technique had never before been applied directly to coal. The radio frequency-glow discharge quadropole mass spectrometer was used to analyze coal directly for the first time ever by rf-GDMS. The rf-GDMS technique is described.

  17. Laser desorption time-of-flight mass spectrometry of ultraviolet photo-processed ices

    SciTech Connect (OSTI)

    Paardekooper, D. M. Bossa, J.-B.; Isokoski, K.; Linnartz, H.

    2014-10-01

    A new ultra-high vacuum experiment is described that allows studying photo-induced chemical processes in interstellar ice analogues. MATRI²CES - a Mass Analytical Tool to study Reactions in Interstellar ICES applies a new concept by combining laser desorption and time-of-flight mass spectrometry with the ultimate goal to characterize in situ and in real time the solid state evolution of organic compounds upon UV photolysis for astronomically relevant ice mixtures and temperatures. The performance of the experimental setup is demonstrated by the kinetic analysis of the different photoproducts of pure methane (CH?) ice at 20 K. A quantitative approach provides formation yields of several new species with up to four carbon atoms. Convincing evidence is found for the formation of even larger species. Typical mass resolutions obtained range from M/?M ~320 to ~400 for CH? and argon, respectively. Additional tests show that the typical detection limit (in monolayers) is ?0.02 ML, substantially more sensitive than the regular techniques used to investigate chemical processes in interstellar ices.

  18. Investigations into the impact of transported particles on air pollution and climate using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Ault, Andrew Phillip

    2010-01-01

    a portable ATOFMS, Analytical Chemistry, 69 (20), 4083-4091,Mass- Spectrometry, Analytical Chemistry, 66 (9), 1403-1407,Mass Spectrometer, Analytical Chemistry, 81 (5), 1792-1800,

  19. Exploring gas-phase protein conformations by ion mobility-mass spectrometry 

    E-Print Network [OSTI]

    Faull, Peter Allen

    2009-01-01

    Analysis and characterisation of biomolecules using mass spectrometry has advanced over the past decade due to improvements in instrument design and capability; relevant use of complementary techniques; and available ...

  20. The effect of solvent on matrix-assisted laser desorption ionization mass spectrometry 

    E-Print Network [OSTI]

    Campo, Karen Kay

    1996-01-01

    Since its introduction in 1988, matrix-assisted laser desorption/ionization mass spectrometry (MALDI) has developed into a useful analytical tool in the biological field. The work presented here focuses on the effect of solvent on MALDI ion yields...

  1. Probing protein-ligand interactions via solution phase hydrogen exchange mass spectrometry 

    E-Print Network [OSTI]

    Esswein, Stefan Theo

    2010-01-01

    Mass spectrometry is a versatile, sensitive and fast technique with which to probe biophysical properties in biological systems and one of the most important analytical tools in the multidisciplinary field of proteomics. ...

  2. Fractal morphology, imaging and mass spectrometry of single aerosol particles in flight (CXIDB ID 16)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Loh, N. Duane

    2012-06-20

    This deposition includes the aerosol diffraction images used for phasing, fractal morphology, and time-of-flight mass spectrometry. Files in this deposition are ordered in subdirectories that reflect the specifics.

  3. Thermal degradation of deoxybenzoin polymers studied by pyrolysis-gas chromatography/mass spectrometry

    E-Print Network [OSTI]

    Thermal degradation of deoxybenzoin polymers studied by pyrolysis-gas chromatography Available online 29 March 2008 Keywords: Flame-retardant polymers Thermal degradation Pyrolysis by pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS). The polymers were synthesized

  4. Measurements of Volatile Organic Compounds Using Proton Transfer Reaction - Mass Spectrometry during the MILAGRO 2006 Campaign

    E-Print Network [OSTI]

    Fortner, E. C.

    Volatile organic compounds (VOCs) were measured by proton transfer reaction – mass spectrometry (PTR-MS) on a rooftop in the urban mixed residential and industrial area North Northeast of downtown Mexico City as part of ...

  5. Fractal morphology, imaging and mass spectrometry of single aerosol particles in flight (CXIDB ID 16)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Loh, N. Duane

    This deposition includes the aerosol diffraction images used for phasing, fractal morphology, and time-of-flight mass spectrometry. Files in this deposition are ordered in subdirectories that reflect the specifics.

  6. A postsource decay study of bradykinin by Matrix-assisted laser desorption ionization mass spectrometry 

    E-Print Network [OSTI]

    Wei, Xiaona

    1996-01-01

    Matrix-assisted laser desorption/ionization (MALDI) with time-of-flight (TOF) mass spectrometry is a very powerful technique for the analysis of peptides and proteins. Fragmentation reactions of the protonated analyte molecule, [M+H]+ ions...

  7. CNT-based gas ionizers with integrated MEMS gate for portable mass spectrometry applications

    E-Print Network [OSTI]

    Velasquez-Garcia, Luis Fernando

    We report the fabrication and experimental characterization of a novel low-cost carbon nanotube (CNT)-based electron impact ionizer (EII) with integrated gate for portable mass spectrometry applications. The device achieves ...

  8. CNT-based MEMS/NEMS gas ionizers for portable mass spectrometry applications

    E-Print Network [OSTI]

    Velasquez-Heller, Luis Fernand

    We report the fabrication and experimental characterization of a carbon nanotube (CNT)-based MEMS/NEMS electron impact gas ionizer with an integrated extractor gate for portable mass spectrometry. The ionizer achieves ...

  9. Development of and Application of Plasmonic Nanomaterials for Mass Spectrometry Based Biosensing 

    E-Print Network [OSTI]

    Gamez, Roberto

    2014-05-05

    exhibited by gold (Au) and silver (Ag) nanomaterials have made for versatile platforms in a wide range of applications including surface plasmon biosensing techniques and laser desorption/ionization mass spectrometry (LDI-MS). A primary driver for this work...

  10. RAPID DETERMINATION OF 237 NP AND PU ISOTOPES IN WATER BY INDUCTIVELY COUPLED PLASMA MASS SPECTROMETRY AND ALPHA SPECTROMETRY

    SciTech Connect (OSTI)

    Maxwell, S.; Jones, V.; Culligan, B.; Nichols, S.; Noyes, G.

    2010-06-23

    A new method that allows rapid preconcentration and separation of plutonium and neptunium in water samples was developed for the measurement of {sup 237}Np and Pu isotopes by inductively-coupled plasma mass spectrometry (ICP-MS) and alpha spectrometry; a hybrid approach. {sup 238}U can interfere with {sup 239}Pu measurement by ICP-MS as {sup 238}UH{sup +} mass overlap and {sup 237}Np via peak tailing. The method provide enhanced removal of uranium by separating Pu and Np initially on TEVA Resin, then moving Pu to DGA resin for additional removal of uranium. The decontamination factor for uranium from Pu is almost 100,000 and the decontamination factor for U from Np is greater than 10,000. This method uses stacked extraction chromatography cartridges and vacuum box technology to facilitate rapid separations. Preconcentration is performed using a streamlined calcium phosphate precipitation method. Purified solutions are split between ICP-MS and alpha spectrometry so that long and short-lived Pu isotopes can be measured successfully. The method allows for simultaneous extraction of 20 samples (including QC samples) in 4 to 6 hours, and can also be used for emergency response. {sup 239}Pu, {sup 242}Pu and {sup 237}Np were measured by ICP-MS, while {sup 236}Pu, {sup 238}Pu, and {sup 239}Pu were measured by alpha spectrometry.

  11. Multi-matrix, dual polarity, tandem mass spectrometry imaging strategy applied to a germinated maize seed. Toward mass spectrometry imaging of an untargeted metabolome

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Feenstra, Adam D.; Hansen, Rebecca L.; Lee, Young Jin

    2015-08-27

    Mass spectrometry imaging (MSI) provides high spatial resolution information that is unprecedented in traditional metabolomics analyses; however, the molecular coverage is often limited to a handful of compounds and is insufficient to understand overall metabolomic changes of a biological system. Here, we propose an MSI methodology to increase the diversity of chemical compounds that can be imaged and identified, in order to eventually perform untargeted metabolomic analysis using MSI. We use the desorption/ionization bias of various matrixes for different metabolite classes along with dual polarities and a tandem MSI strategy. The use of multiple matrixes and dual polarities allows usmore »to visualize various classes of compounds, while data-dependent MS/MS spectra acquired in the same MSI scans allow us to identify the compounds directly on the tissue. In a proof of concept application to a germinated corn seed, a total of 166 unique ions were determined to have high-quality MS/MS spectra, without counting structural isomers, of which 52 were identified as unique compounds. According to an estimation based on precursor MSI datasets, we expect over five hundred metabolites could be potentially identified and visualized once all experimental conditions are optimized and an MS/MS library is available. Finally, metabolites involved in the glycolysis pathway and tricarboxylic acid cycle were imaged to demonstrate the potential of this technology to better understand metabolic biology.« less

  12. MASS SPECTROMETRY-BASED METABOLOMICS Katja Dettmer,1

    E-Print Network [OSTI]

    Hammock, Bruce D.

    the bibliographic search containing the words metabolomics, metabonomics, and proteo- mics in Chemical Abstracts arrays of metabolites in biological samples. These numerous analytes have very diverse physico-chemical

  13. Algorithms for Identifying Protein Cross-links via Tandem Mass Spectrometry

    E-Print Network [OSTI]

    Church, George M.

    Algorithms for Identifying Protein Cross-links via Tandem Mass Spectrometry Ting Chen Jake Ja e y mass spectrum. We designed fast and space-e cient algorithms for these two steps, and implemented-protein interactions and solving protein structures. We focus on new algorithms for interpretation of complex

  14. Mass spectrometry on bio-renewable fuels | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    technology, chemical processes involved in the production of bio-oils, and how analytical chemistry can help in developing sustainable technology. ii) They will study...

  15. Investigations into the impact of transported particles on air pollution and climate using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Ault, Andrew Phillip

    2010-01-01

    transport in INTEX-B, Atmospheric Chemistry Physics, 9 (19),mass spectrometry, Atmospheric Chemistry And Physics, 8 (prescribed fire plume, Atmospheric Chemistry And Physics,

  16. Apparatus and methods for continuous beam fourier transform mass spectrometry

    DOE Patents [OSTI]

    McLuckey, Scott A. (Oak Ridge, TN); Goeringer, Douglas E. (Oak Ridge, TN)

    2002-01-01

    A continuous beam Fourier transform mass spectrometer in which a sample of ions to be analyzed is trapped in a trapping field, and the ions in the range of the mass-to-charge ratios to be analyzed are excited at their characteristic frequencies of motion by a continuous excitation signal. The excited ions in resonant motions generate real or image currents continuously which can be detected and processed to provide a mass spectrum.

  17. Algorithms for tandem mass spectrometry-based proteomics

    E-Print Network [OSTI]

    Frank, Ari Michael

    2008-01-01

    ed sequest algorithm. Analytical Chemistry 74, 5593– [138]of peptide ions. Analytical Chemistry 77, 4870–4882. [143]Tandem Mass Spectra. Analytical Chemistry, 77:4626-4639,

  18. International Journal of Mass Spectrometry 376 (2015) 3945 Contents lists available at ScienceDirect

    E-Print Network [OSTI]

    McCall, Benjamin J.

    2015-01-01

    spectrometry Ambient ionization Ball lightning a b s t r a c t Ball lightning is a naturally occurring (chemical, physical, or otherwise) as to why ball lightning behaves the way that it does. There has been considerable effort to try to both produce and measure the properties of ball lightning type discharges over

  19. Applications of Ionic Clusters in High Resolution Mass Spectrometry

    E-Print Network [OSTI]

    Leib, Ryan David

    2010-01-01

    16, 208-224. Belyayev, M. A. ; Cournoyer, J. J. ; Lin, C. ;Soc. 2003, 125, Li, X. J. ; Cournoyer, J. J. ; Lin, C. ;C. ; O'Connor, P. B. ; Cournoyer, J. J. J. Am. Soc. Mass

  20. Isolation and Puification of Uranium Isotopes for Measurement by Mass-Spectrometry (233, 234, 235, 236, 238U) and Alpha Spectrometry (232U)

    SciTech Connect (OSTI)

    Marinelli, R; Hamilton, T; Brown, T; Marchetti, A; Williams, R; Tumey, S

    2006-05-30

    This report describes a standardized methodology used by researchers from the Center for Accelerator Mass Spectrometry (CAMS) (Energy and Environment Directorate) and the Environmental Radiochemistry Group (Chemistry and Materials Science Directorate) at the Lawrence Livermore National Laboratory (LLNL) for the full isotopic analysis of uranium from solution. The methodology has largely been developed for use in characterizing the uranium composition of selected nuclear materials but may also be applicable to environmental studies and assessments of public, military or occupational exposures to uranium using in-vitro bioassay monitoring techniques. Uranium isotope concentrations and isotopic ratios are measured using a combination of Multi Collector Inductively Coupled Plasma Mass Spectrometry (MC ICP-MS), Accelerator Mass Spectrometry (AMS) and Alpha Spectrometry.

  1. Laser photoionization time-of-flight mass spectrometry of nitrated polycyclic aromatic hydrocarbons and nitrated heterocyclic compounds. Master's thesis

    SciTech Connect (OSTI)

    Noyes, R.A.

    1993-01-01

    Partial Contents: Laser Desorption-Laser Photoionization Time-of-Flight Mass Spectrometry; Basic Principles of TOFMS; Factors Affecting Flight Time; Source of Broadening; Laser Desorption; Theory of Multiphoton Ionization: Application to Mass Spectrometry; Quantum Theory of MPI; Time-Dependent Perturbation Theory; Time-Dependent Coefficients; Probability of a Two-Photon Process; and Attributes of R2PI.

  2. OpenMSI: A High-Performance Web-Based Platform for Mass Spectrometry Imaging

    E-Print Network [OSTI]

    ), and the Low Dose Radiation Programs, which are supported by the Office of Science of the U.S. Department. Acknowledgements: This work was supported by and used resources of the National Energy Research Scientific Information ABSTRACT: Mass spectrometry imaging (MSI) enables research- ers to directly probe endogenous

  3. Human vitamin B12 absorption measurement by accelerator mass spectrometry using specifically

    E-Print Network [OSTI]

    Roth, John R.

    Human vitamin B12 absorption measurement by accelerator mass spectrometry using specifically to assimilate dietary vitamin B12. Assaying and understanding absorption and uptake of B12 is important because and showed plasma appearance and clearance curves consistent with the predicted behavior of the pure vitamin

  4. Apparatus and method for hydrogen and oxygen mass spectrometry of the terrestrial magnetosphere

    DOE Patents [OSTI]

    Funsten, Herbert O. (Los Alamos, NM); Dors, Eric E. (Los Alamos, NM); Harper, Ronnie W. (Los Alamos, NM); Reisenfeld, Daniel B. (Stevensville, MT)

    2007-05-15

    A detector element for mass spectrometry of a flux of heavy and light ions, that includes: a first detector to detect light ions that transit through a foil operatively placed in front of the first detector, and a second detector that detects the flux of heavy and light ions.

  5. MASS SPECTROMETRY | Ionization Methods Overview DJ Harvey, University of Oxford, Oxford, UK

    E-Print Network [OSTI]

    FD Field desorption FI Field ionization GC/MS Gas chromatography/mass spectrometry HPLC High/ionization SEND Surface-enhanced neat desorption SEPAR Surface-enhanced photolabile attachment and release SIMS and involatile molecules, desorption techniques using high electric fields or bombardment with fission fragments

  6. Characterization of surface and layered films with cluster secondary ion mass spectrometry 

    E-Print Network [OSTI]

    Li, Zhen

    2009-05-15

    Cluster secondary ion mass spectrometry (SIMS) analyses of layer-by-layer thin films were performed to investigate the depth/volume of SI emission and accuracy of the SI signal. The thin-layered samples were assembled by alternate adsorption...

  7. "Weighing" Photon Energies with Mass Spectrometry: Effects of Water on Ion Fluorescence

    E-Print Network [OSTI]

    Neumark, Daniel M.

    "Weighing" Photon Energies with Mass Spectrometry: Effects of Water on Ion Fluorescence William A to internal energy can occur rapidly. The resulting energy is released by evaporating water molecules from results in a large number of water molecules lost from the reduced precursors.2 The energy deposited

  8. Apparatus for preparing a sample for mass spectrometry

    DOE Patents [OSTI]

    Villa-Aleman, E.

    1994-05-10

    An apparatus is described for preparing a sample for analysis by a mass spectrometer system. The apparatus has an entry chamber and an ionization chamber separated by a skimmer. A capacitor having two space-apart electrodes followed by one or more ion-imaging lenses is disposed in the ionization chamber. The chamber is evacuated and the capacitor is charged. A valve injects a sample gas in the form of sample pulses into the entry chamber. The pulse is collimated by the skimmer and enters the ionization chamber. When the sample pulse passes through the gap between the electrodes, it discharges the capacitor and is thereby ionized. The ions are focused by the imaging lenses and enter the mass analyzer, where their mass and charge are analyzed. 1 figures.

  9. Atmospheric pressure plasma analysis by modulated molecular beam mass spectrometry

    SciTech Connect (OSTI)

    Aranda Gonzalvo, Y.; Whitmore, T.D.; Rees, J.A.; Seymour, D.L.; Stoffels, E.

    2006-05-15

    Fractional number density measurements for a rf plasma 'needle' operating at atmospheric pressure have been obtained using a molecular beam mass spectrometer (MBMS) system designed for diagnostics of atmospheric plasmas. The MBMS system comprises three differentially pumped stages and a mass/energy analyzer and includes an automated beam-to-background measurement facility in the form of a software-controlled chopper mechanism. The automation of the beam modulation allows the neutral components in the plasma to be rapidly and accurately measured using the mass spectrometer by threshold ionization techniques. Data are reported for plasma generated by a needle plasma source operated using a helium/air mixture. In particular, data for the conversion of atmospheric oxygen and nitrogen into nitric oxide are discussed with reference to its significance for medical applications such as disinfecting wounds and dental cavities and for microsurgery.

  10. Site-specific analysis of glycosylated proteins using mass spectrometry

    E-Print Network [OSTI]

    Irungu, Janet W.

    2008-01-16

    in Telsa, m in kilograms, r in meters, q in Coulombs, and v in meters per second. 25, 28, 30 As shown from equation 2, the cyclotron frequency is inversely proportional to the mass-to-charge ratio (m/q or m/z). All ions of the same m/q rotate... in Telsa, m in kilograms, r in meters, q in Coulombs, and v in meters per second. 25, 28, 30 As shown from equation 2, the cyclotron frequency is inversely proportional to the mass-to-charge ratio (m/q or m/z). All ions of the same m/q rotate...

  11. Explorations of Functionalized Gold Nanoparticle Surface Chemistry for Laser Desorption Ionization Mass Spectrometry Applications 

    E-Print Network [OSTI]

    Gomez Hernandez, Mario 1980-

    2012-07-11

    -MS Matrix Assisted Laser Desorption Ionization Mass Spectrometry AuNPs Gold Nanoparticles UV-Vis Ultraviolet-Visible Spectroscopy TEM Transmission Electron Microscopy NMR Nuclear Magnetic Resonance Spectroscopy RIY Relative Ion... including enhanced Rayleigh scattering,2 biological reaction catalysis,3 aggregation assays,4 surface enhanced Raman spectroscopy,5 and other applications known as nanobiotechnology.6 Therefore, it is the combination of the proven performance of mass...

  12. Spatially resolved thermal desorption/ionization coupled with mass spectrometry

    DOE Patents [OSTI]

    Jesse, Stephen; Van Berkel, Gary J; Ovchinnikova, Olga S

    2013-02-26

    A system and method for sub-micron analysis of a chemical composition of a specimen are described. The method includes providing a specimen for evaluation and a thermal desorption probe, thermally desorbing an analyte from a target site of said specimen using the thermally active tip to form a gaseous analyte, ionizing the gaseous analyte to form an ionized analyte, and analyzing a chemical composition of the ionized analyte. The thermally desorbing step can include heating said thermally active tip to above 200.degree. C., and positioning the target site and the thermally active tip such that the heating step forms the gaseous analyte. The thermal desorption probe can include a thermally active tip extending from a cantilever body and an apex of the thermally active tip can have a radius of 250 nm or less.

  13. Secondary ion mass spectrometry (SIMS)! Seminar 4 (UN)!

    E-Print Network [OSTI]

    ?umer, Slobodan

    .1 Primary particle source! 7! 3.2 Primary ion column! 7! 3.3 Mass analyser! 8! 3.4 Detectors! 9! 4 of primary ions, secondary particles are emitted. Few of them are charged ions (secondary ions), which sensitivity it gives us information complementary to other spectroscopic techniques. This seminar reviews

  14. High explosives vapor detection by atmospheric sampling glow discharge ionization/tandem mass spectrometry

    SciTech Connect (OSTI)

    McLuckey, S.A.; Goeringer, D.E.; Asano, K.G.

    1996-02-01

    The combination of atmospheric sampling glow discharge ionization with tandem mass spectrometry for the detection of traces of high explosives is described. Particular emphasis is placed on use of the quadrupole ion trap as the type of tandem mass spectrometer. Atmospheric sampling glow discharge provides a simple, rugged, and efficient means for anion formation while the quadrupole ion trap provides for efficient tandem mass spectrometry. Mass selective ion accumulation and non-specific ion activation methods can be used to overcome deleterious effects arising from ion/ion interactions. Such interactions constitute the major potential technical barrier to the use of the ion trap for real-time monitoring of targeted compounds in uncontrolled and highly variable matrices. Tailored waveforms can be used to effect both mass selective ion accumulation and ion activation. Concatenated tailored waveforms allow for both functions in a single experiment thereby providing the capability for monitoring several targeted species simultaneously. The combination of atmospheric sampling glow discharge ionization with a state-of-the-art analytical quadrupole ion trap is a highly sensitive and specific detector for traces of high explosives. The combination is also small and inexpensive relative to virtually any other form of tandem mass spectrometry. The science and technology underlying the glow discharge/ion trap combination is sufficiently mature to form the basis for an engineering effort to make the detector portable. 85 refs.

  15. Model-based Pre-processing in Protein Mass Spectrometry 

    E-Print Network [OSTI]

    Wagaman, John C.

    2011-02-22

    with varied mass accuracy. . . . . . . . . . 77 x TABLE Page 12. Average number (and standard error) of misclassified spectra af- ter applying PPC to our model-based peaks, using different nor- malization techniques. Results in this table use all 89 spectra... to identify peak cluster locations and split points. . . . . . . . . . . . . 82 13. Leave-one-out cross-validation of misclassified spectra after apply- ing PPC, LADA and AdaBoost to our model-based peaks, using different normalization techniques and only...

  16. Ion source for high-precision mass spectrometry

    DOE Patents [OSTI]

    Todd, P.J.; McKown, H.S.; Smith, D.H.

    1982-04-26

    The invention is directed to a method for increasing the precision of positive-ion relative abundance measurements conducted in a sector mass spectrometer having an ion source for directing a beam of positive ions onto a collimating slit. The method comprises incorporating in the source an electrostatic lens assembly for providing a positive-ion beam of circular cross section for collimation by the slit. 2 figures, 3 tables.

  17. Plume collimation for laser ablation electrospray ionization mass spectrometry

    DOE Patents [OSTI]

    Vertes, Akos; Stolee, Jessica A.

    2014-09-09

    In various embodiments, a device may generally comprise a capillary having a first end and a second end; a laser to emit energy at a sample in the capillary to ablate the sample and generate an ablation plume in the capillary; an electrospray apparatus to generate an electrospray plume to intercept the ablation plume to produce ions; and a mass spectrometer having an ion transfer inlet to capture the ions. The ablation plume may comprise a collimated ablation plume. The device may comprise a flow cytometer. Methods of making and using the same are also described.

  18. Monitoring Trace Radionuclides by ICP Mass Spectrometry with Femtosecond

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration wouldMass map shines light on77 PAGEMissionStress New Webpage We have a newJul 139Laser

  19. Method Development and Application of Mass Spectrometry Imaging for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration wouldMass map shines light on dark matter ByMentor-ProtegeFromGas Hydrates R&D

  20. New constraints on methane fluxes and rates of anaerobic methane oxidation in a Gulf of Mexico brine pool via in situ mass spectrometry

    E-Print Network [OSTI]

    Girguis, Peter R.

    brine pool via in situ mass spectrometry Scott D. Wankel a , Samantha B. Joye b , Vladimir A. Samarkin b

  1. Sampling probe for microarray read out using electrospray mass spectrometry

    DOE Patents [OSTI]

    Van Berkel, Gary J.

    2004-10-12

    An automated electrospray based sampling system and method for analysis obtains samples from surface array spots having analytes. The system includes at least one probe, the probe including an inlet for flowing at least one eluting solvent to respective ones of a plurality of spots and an outlet for directing the analyte away from the spots. An automatic positioning system is provided for translating the probe relative to the spots to permit sampling of any spot. An electrospray ion source having an input fluidicly connected to the probe receives the analyte and generates ions from the analyte. The ion source provides the generated ions to a structure for analysis to identify the analyte, preferably being a mass spectrometer. The probe can be a surface contact probe, where the probe forms an enclosing seal along the periphery of the array spot surface.

  2. Mass Spectrometry Data from the Biological MS Data and Software Distribution Center

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Anderson, Gordon

    The mass spectrometry capabilities at Pacific Northwest National Laboratory (PNNL) are primarily applied to biological research, with an emphasis on proteomics and metabolomics. Many of these cutting-edge mass spectrometry capabilities and bioinformatics methods are housed in the Department of Energy's Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility operated by PNNL. These capabilities have been developed and acquired through cooperation between the EMSL national scientific user program and PNNL programmatic research. At the website of the Biological MS Data and Software Distribution Center, the following resources are made available: PNNL-developed software tools and source code, PNNL-generated raw data and processed results, links to publications that used the data and results available on this site, and tutorials and user manuals. [taken from http://omics.pnl.gov/

  3. Measurement of positional isotope exchange rates in enzyme catalyzed reactions by fast atom bombardment mass spectrometry 

    E-Print Network [OSTI]

    Hilscher, Larry Wayne

    1985-01-01

    utility in analyzing a wide array of biological compounds. Our laboratory became interested in the potential use of FAB-MS to study PIX in nucleotide . Working with Dr. David H. Russell's group (Dept. of Chemistry, Texas A A M University) we were able...MEASUREMENT OF POSITIONAL ISOTOPE EXCHANGE RATES IN ENZYME CATALYZED REACTIONS BY FAST ATOM BOMBARDMENT MASS SPECTROMETRY A Thesis by LARRY NAYNE HILSCHER Submitted to the Gradu te College of Texas A&M University in partial fulfil" mert...

  4. Determination of atmospheric carbonyl sulfide by isotope dilution gas chromatography/mass spectrometry

    SciTech Connect (OSTI)

    Lewin, E.E.; Taggart, R.L.; Lalevic, M.; Bandy, A.R.

    1987-05-01

    A gas chromatography/mass spectrometry (GB/MS) method for determining atmospheric carbonyl sulfide (OCS) with a precision better than 2% is reported. High precision and insensitivity to sample loss and changes in detector response were achieved by using isotopically labeled OCS as an internal standard. Tenax, Molecular Sieve 5A, Carbosieve B, and Carbosieve S were evaluated for collecting atmospheric OCS. Molecular Sieve 5A provided the best trapping and recovery efficiencies.

  5. Method Development of Characterization of N-linked Glycoproteins in Mass Spectrometry

    E-Print Network [OSTI]

    Zhang, Ying

    2008-02-25

    single ion. 21 This process is called Coulomb fission. 2, 13, 15, 24 Another proposed mechanism for ion formation is ion evaporation, in which the charged droplets become smaller by releasing one charged ion at a time, until the whole droplet... ionization process; the ions are transferred from liquid phase to gas phase via two mechanisms: (A) Coulomb fission and (B) Ion evaporation. (Adapted from Chhabil Dass, Fundamentals of Contemporary Mass Spectrometry, Wiley-interscience, New York, 2007...

  6. Final LDRD report : development of sample preparation methods for ChIPMA-based imaging mass spectrometry of tissue samples.

    SciTech Connect (OSTI)

    Maharrey, Sean P.; Highley, Aaron M.; Behrens, Richard, Jr.; Wiese-Smith, Deneille

    2007-12-01

    The objective of this short-term LDRD project was to acquire the tools needed to use our chemical imaging precision mass analyzer (ChIPMA) instrument to analyze tissue samples. This effort was an outgrowth of discussions with oncologists on the need to find the cellular origin of signals in mass spectra of serum samples, which provide biomarkers for ovarian cancer. The ultimate goal would be to collect chemical images of biopsy samples allowing the chemical images of diseased and nondiseased sections of a sample to be compared. The equipment needed to prepare tissue samples have been acquired and built. This equipment includes an cyro-ultramicrotome for preparing thin sections of samples and a coating unit. The coating unit uses an electrospray system to deposit small droplets of a UV-photo absorbing compound on the surface of the tissue samples. Both units are operational. The tissue sample must be coated with the organic compound to enable matrix assisted laser desorption/ionization (MALDI) and matrix enhanced secondary ion mass spectrometry (ME-SIMS) measurements with the ChIPMA instrument Initial plans to test the sample preparation using human tissue samples required development of administrative procedures beyond the scope of this LDRD. Hence, it was decided to make two types of measurements: (1) Testing the spatial resolution of ME-SIMS by preparing a substrate coated with a mixture of an organic matrix and a bio standard and etching a defined pattern in the coating using a liquid metal ion beam, and (2) preparing and imaging C. elegans worms. Difficulties arose in sectioning the C. elegans for analysis and funds and time to overcome these difficulties were not available in this project. The facilities are now available for preparing biological samples for analysis with the ChIPMA instrument. Some further investment of time and resources in sample preparation should make this a useful tool for chemical imaging applications.

  7. Statistical Methods for the Analysis of Mass Spectrometry-based Proteomics Data 

    E-Print Network [OSTI]

    Wang, Xuan

    2012-07-16

    was sponsored by a subcontract from PNNL and by the NIH R25-CA-90301 training grant at TAMU. Additional support was provided by KAUST-IAMCS Innovation grant, by NIH grant DK070146 and by the National Institute of Allergy and Infectious Diseases (NIH...CMass spectrometry M/Z Mass over charge ratio NET Normalized elution time NMC Number of missed cleavage sites NTE Number of tryptic ends PEP Posterior error probability PM Potential matches PMF Probability mass function PNNL Paci c northwest national...

  8. Standard test method for uranium and plutonium concentrations and isotopic abundances by thermal ionization mass spectrometry

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2005-01-01

    1.1 This test method covers the determination of the concentration and isotopic composition of uranium and plutonium in solutions. The purified uranium or plutonium from samples ranging from nuclear materials to environmental or bioassay matrices is loaded onto a mass spectrometric filament. The isotopic ratio is determined by thermal ionization mass spectrometry, the concentration is determined by isotope dilution. 1.2 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish safety and health practices and determine the applicability of regulatory limitations prior to use.

  9. Airborne and ground based measurements of volatile organic compounds using proton transfer reaction mass spectrometry in Texas and Mexico City 

    E-Print Network [OSTI]

    Fortner, Edward Charles

    2009-05-15

    Measurements of ambient volatile organic compounds (VOCs) by proton transfer reaction mass spectrometry (PTR-MS) are reported from recent airborne and surface based field campaigns. The Southeast Texas Tetroon Study (SETTS) ...

  10. An On-Target Performic Acid Oxidation Method Suitable for Disulfide Bond Elucidation Using Capillary Electrophoresis - Mass Spectrometry 

    E-Print Network [OSTI]

    Williams, Brad J.

    2011-08-08

    advancements, the detection and proper assignment of disulfide bonds have remained experimentally difficult. Therefore, we have developed an alternative method for disulfide bond elucidation using capillary electrophoresis-mass spectrometry (CE-MS) combined...

  11. Chemical Analysis of Soot Using Thermal Desorption/Pyrolysis...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    of Soot Using Thermal DesorptionPyrolysis Gas ChromatographyMass Spectrometry Chemical Analysis of Soot Using Thermal DesorptionPyrolysis Gas ChromatographyMass...

  12. ORGANIC MASS SPECTROMETRY,VOL. 23,54-56 (1988) Thermochemical vs. Kinetic Control of Reactions in an Ion Trap Mass

    E-Print Network [OSTI]

    Wysocki, Vicki H.

    1988-01-01

    ORGANIC MASS SPECTROMETRY,VOL. 23,54-56 (1988) OMS Letter Dear Sir Thermochemical vs. Kinetic energies. 519 REACTlON COORDINATE Figure 1. Enthalpies associated with deamination and dehydratt o n

  13. Elemental and isotopic analysis of inorganic salts by laser desorption ionization mass spectrometry

    SciTech Connect (OSTI)

    Jayasekharan, T.; Sahoo, N. K.

    2013-02-05

    Laser desorption ionization mass spectrometry is applied for the analysis of elements as well as their isotopic composition in different inorganic salts. At very low laser energies the inorganic ions are desorbed and ionized from the thin layer of the sample surface. The naturally occurring isotopes of alkali and silver ions are resolved using time of flight mass spectrometer. Further increase in laser energy shows the appearance of Al, Cr, and Fe ions in the mass spectra. This indicates the penetration laser beam beyond the sample surface leading to the ablation of sample target at higher energies. The simultaneous appearance of atomic ions from the sample target at relatively higher laser energies hampers the unambiguous identification of amino acid residues from the biomolecular ions in MALDI-MS.

  14. Technological advances in the University of Washington accelerator mass spectrometry system

    SciTech Connect (OSTI)

    Farwell, G.W.; Grootes, P.M.; Leach, D.D.; Schmidt, F.H.

    1983-01-01

    During the past year we have continued to work toward greater stability and flexibility in nearly all elements of our accelerator mass spectrometry (AMS) system, which is based upon an FN tandem Van de Graaff accelerator, and have carried out measurements of /sup 14/C//sup 12/C and /sup 10/Be//sup 9/Be isotopic abundance ratios in natural samples. The principal recent developments and improvements in the accelerator system and in our sample preparation techniques for carbon beryllium are discussed, and the results of a study of /sup 10/Be cross-contamination of beryllium samples in the sputter ion source are presented.

  15. Direct Surface Analysis of Time-Resolved Aerosol Impactor Samples with Ultrahigh-Resolution Mass Spectrometry

    E-Print Network [OSTI]

    Fuller, Stephen J.; Zhao, Yongjing; Cliff, Steven S.; Wexler, Anthony S.; Kalberer, Markus

    2012-10-18

    was assumed to be correct. Unfortunately due to the generally low peak intensities of the identified species MS-MS analysis for further structural identification was not possible. Only about 10-15% of the peaks contain a sulfur atom and are not further... 1 Direct surface analysis of time-resolved aerosol impactor samples with ultra-high resolution mass spectrometry Stephen J. Fuller 1, Yongjing Zhao2, Steven S. Cliff2, Anthony S. Wexler2, Markus Kalberer 1* 1 University of Cambridge, Department...

  16. An Open Port Sampling Interface for Liquid Introduction Atmospheric Pressure Ionization Mass Spectrometry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Van Berkel, Gary J.; Kertesz, Vilmos

    2015-08-25

    RATIONALE: A simple method to introduce unprocessed samples into a solvent for rapid characterization by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The continuous flow, self-cleaning open port sampling interface introduced here fills this void. METHODS: The open port sampling interface used a vertically aligned, co-axial tube arrangement enabling solvent delivery to the sampling end of the device through the tubing annulus and solvent aspiration down the center tube and into the mass spectrometer ionization source via the commercial APCI emitter probe. The solvent delivery rate to the interface was set to exceed the aspiration rate creatingmore »a continuous sampling interface along with a constant, self-cleaning spillover of solvent from the top of the probe. RESULTS: Using the open port sampling interface with positive ion mode APCI and a hybrid quadrupole time of flight mass spectrometer, rapid, direct sampling and analysis possibilities are exemplified with plastics, ballpoint and felt tip ink pens, skin, and vegetable oils. These results demonstrated that the open port sampling interface could be used as a simple, versatile and self-cleaning system to rapidly introduce multiple types of unprocessed, sometimes highly concentrated and complex, samples into a solvent flow stream for subsequent ionization and analysis by mass spectrometry. The basic setup presented here could be incorporated with any self-aspirating liquid introduction ionization source (e.g., ESI, APCI, APPI, ICP, etc.) or any type of atmospheric pressure sampling ready mass spectrometer system. CONCLUSIONS: The open port sampling interface provides a means to introduce and quickly analyze unprocessed solid or liquid samples with liquid introduction atmospheric pressure ionization source without fear of sampling interface or ionization source contamination.« less

  17. Comparison of FTIR and Particle Mass Spectrometry for the Measurement of Paticulate Organic Nitrates

    SciTech Connect (OSTI)

    Bruns, Emily; Perraud, Veronique; Zelenyuk, Alla; Ezell, Michael J.; Johnson, Stanley N.; Yu, Yong; Imre, D.; Finlayson-Pitts, Barbara J.; Alexander, M. L.

    2010-02-01

    While multifunctional organic nitrates are formed during the atmospheric oxidation of volatile organic compounds, relatively little is known about their signatures in particle mass spectrometers. High resolution time-of-flight aerosol mass spectrometry (HR-ToF-AMS) was applied to NH4NO3, NaNO3 and isosorbide 5-mononitrate (IMN) particles, and to secondary organic aerosol (SOA) from NO3 radical reactions at 22 C and 1 atm in air with and pinene, 3-carene, limonene and isoprene. For comparison, single particle laser ablation mass spectra (SPLAT II) were also obtained for IMN and SOA from the pinene reaction. The mass spectra of all particles exhibit significant intensity at m/z 30, and for the SOA, weak peaks corresponding to various organic fragments containing nitrogen [CxHyNzOa]+ were identified using HR-ToF-AMS. The NO+/NO2+ ratios from HR-ToF-AMS were 10-15 for IMN and the SOA from the and pinene, 3-carene and limonene reactions, ~5 for the isoprene reaction, 2.4 for NH4NO3 and 80 for NaNO3. The N/H ratios from HR-ToF-AMS for the SOA were smaller by a factor of 2 to 4 than the -ONO2/C-H ratios measured using FTIR on particles impacted on ZnSe windows. While the NO+/NO2+ ratio may provide a generic indication of organic nitrates under some conditions, specific identification of particulate organic nitrates awaits further development of particle mass spectrometry techniques.

  18. Mass Transfer Constraints On The Chemical Evolution Of An Active...

    Open Energy Info (EERE)

    Mass Transfer Constraints On The Chemical Evolution Of An Active Hydrothermal System, Valles Caldera, New Mexico Jump to: navigation, search OpenEI Reference LibraryAdd to library...

  19. Ultra-high-mass mass spectrometry with charge discrimination using cryogenic detectors

    DOE Patents [OSTI]

    Frank, Matthias (Berkeley, CA); Mears, Carl A. (Oakland, CA); Labov, Simon E. (Berkeley, CA); Benner, W. Henry (Danville, CA)

    1999-01-01

    An ultra-high-mass time-of-flight mass spectrometer using a cryogenic particle detector as an ion detector with charge discriminating capabilities. Cryogenic detectors have the potential for significantly improving the performance and sensitivity of time-of-flight mass spectrometers, and compared to ion multipliers they exhibit superior sensitivity for high-mass, slow-moving macromolecular ions and can be used as "stop" detectors in time-of-flight applications. In addition, their energy resolving capability can be used to measure the charge state of the ions. Charge discrimination is very valuable in all time-of-flight mass spectrometers. Using a cryogenically-cooled Nb-Al.sub.2 O.sub.3 -Nb superconductor-insulator-superconductor (SIS) tunnel junction (STJ) detector operating at 1.3 K as an ion detector in a time-of-flight mass spectrometer for large biomolecules it was found that the STJ detector has charge discrimination capabilities. Since the cryogenic STJ detector responds to ion energy and does not rely on secondary electron production, as in the conventionally used microchannel plate (MCP) detectors, the cryogenic detector therefore detects large molecular ions with a velocity-independent efficiency approaching 100%.

  20. Production of highly-enriched 134Ba for a reference material for isotope dilution mass spectrometry measurements

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Horkley, J. J.; Carney, K. P.; Gantz, E. M.; Davies, J. E.; Lewis, R. R.; Crow, J. P.; Poole, C. A.; Grimes, T. S.; Giglio, J. J.

    2015-03-17

    Isotope dilution mass spectrometry (IDMS) is an analytical technique capable of providing accurate and precise quantitation of trace isotope abundance and assay providing measurement uncertainties below 1 %. To achieve these low uncertainties, the IDMS method ideally utilizes chemically pure “spike” solutions that consist of a single highly enriched isotope that is well-characterized relating to the abundance of companion isotopes and concentration in solution. To address a current demand for accurate 137Cs/137Ba ratio measurements for “age” determination of radioactive 137Cs sources, Idaho National Laboratory (INL) is producing enriched 134Ba isotopes that are tobe used for IDMS spikes to accurately determinemore »137Ba accumulation from the decay of 137Cs. The final objective of this work it to provide a homogenous set of reference materials that the National Institute of Standards and Technology can certify as standard reference materials used for IDMS. The process that was developed at INL for the separation and isolation of Ba isotopes, chemical purification of the isotopes in solution, and the encapsulation of the materials will be described.« less

  1. Production of highly-enriched 134Ba for a reference material for isotope dilution mass spectrometry measurements

    SciTech Connect (OSTI)

    J.J. Horkley; K.P E.M. Gantz; J.E. Davis; R.R. Lewis; J.P. Crow; C.A. Poole; T.S. Grimes; J.J. Giglio

    2015-03-01

    t Isotope dilution mass spectrometry (IDMS) is an analytical technique capable of providing accurate and precise quantitation of trace isotope abundance and assay providing measurement uncertainties below 1 %. To achieve these low uncertainties, the IDMS method ideally utilizes chemically pure ‘‘spike’’ solutions that consist of a single highly enriched isotope that is well-characterized relating to the abundance of companion isotopes and concentration in solution. To address a current demand for accurate 137Cs/137Ba ratio measurements for ‘‘age’’ determination of radioactive 137Cs sources, Idaho National Laboratory (INL) is producing enriched 134Ba isotopes that are tobe used for IDMS spikes to accurately determine 137Ba accumulation from the decay of 137Cs. The final objective of this work it to provide a homogenous set of reference materials that the National Institute of Standards and Technology can certify as standard reference materials used for IDMS. The process that was developed at INL for the separation and isolation of Ba isotopes, chemical purification of the isotopes in solution,

  2. Production of highly-enriched 134Ba for a reference material for isotope dilution mass spectrometry measurements

    SciTech Connect (OSTI)

    Horkley, J. J.; Carney, K. P.; Gantz, E. M.; Davies, J. E.; Lewis, R. R.; Crow, J. P.; Poole, C. A.; Grimes, T. S.; Giglio, J. J.

    2015-03-17

    Isotope dilution mass spectrometry (IDMS) is an analytical technique capable of providing accurate and precise quantitation of trace isotope abundance and assay providing measurement uncertainties below 1 %. To achieve these low uncertainties, the IDMS method ideally utilizes chemically pure “spike” solutions that consist of a single highly enriched isotope that is well-characterized relating to the abundance of companion isotopes and concentration in solution. To address a current demand for accurate 137Cs/137Ba ratio measurements for “age” determination of radioactive 137Cs sources, Idaho National Laboratory (INL) is producing enriched 134Ba isotopes that are tobe used for IDMS spikes to accurately determine 137Ba accumulation from the decay of 137Cs. The final objective of this work it to provide a homogenous set of reference materials that the National Institute of Standards and Technology can certify as standard reference materials used for IDMS. The process that was developed at INL for the separation and isolation of Ba isotopes, chemical purification of the isotopes in solution, and the encapsulation of the materials will be described.

  3. The Ramsey method in high-precision mass spectrometry with Penning traps: Experimental results

    E-Print Network [OSTI]

    S. George; K. Blaum; F. Herfurth; A. Herlert; M. Kretzschmar; S. Nagy; S. Schwarz; L. Schweikhard; C. Yazidjian

    2007-01-22

    The highest precision in direct mass measurements is obtained with Penning trap mass spectrometry. Most experiments use the interconversion of the magnetron and cyclotron motional modes of the stored ion due to excitation by external radiofrequency-quadrupole fields. In this work a new excitation scheme, Ramsey's method of time-separated oscillatory fields, has been successfully tested. It has been shown to reduce significantly the uncertainty in the determination of the cyclotron frequency and thus of the ion mass of interest. The theoretical description of the ion motion excited with Ramsey's method in a Penning trap and subsequently the calculation of the resonance line shapes for different excitation times, pulse structures, and detunings of the quadrupole field has been carried out in a quantum mechanical framework and is discussed in detail in the preceding article in this journal by M. Kretzschmar. Here, the new excitation technique has been applied with the ISOLTRAP mass spectrometer at ISOLDE/CERN for mass measurements on stable as well as short-lived nuclides. The experimental resonances are in agreement with the theoretical predictions and a precision gain close to a factor of four was achieved compared to the use of the conventional excitation technique.

  4. Standard test method for isotopic abundance analysis of uranium hexa?uoride and uranyl nitrate solutions by multi-collector, inductively coupled plasma-mass spectrometry

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2008-01-01

    Standard test method for isotopic abundance analysis of uranium hexa?uoride and uranyl nitrate solutions by multi-collector, inductively coupled plasma-mass spectrometry

  5. Chemical oxidation of tryptic digests to improve sequence coverage in peptide mass fingerprint protein identification 

    E-Print Network [OSTI]

    Lucas, Jessica Elaine

    2004-09-30

    Peptide mass fingerprinting (PMF) of protein digests is a widely-accepted method for protein identification in MS-based proteomic studies. Matrix-assisted laser desorption/ionization mass spectrometry (MALDI) is the technique of choice in PMF...

  6. Synergy of decay spectroscopy and mass spectrometry for the study of exotic nuclides

    E-Print Network [OSTI]

    Stanja, Juliane

    With only two ingredients, atomic nuclei exhibit a rich structure depending on the ordering of the different proton- and neutron-occupied states. This ordering can give rise to excited states with exceptionally long half-lives, also known as isomers, especially near shell closures. On-line mass spectrometry can often be compromised by the existence of such states that may even be produced in higher proportion than the ground state. This thesis presents the first results obtained from a nuclear spectroscopy setup coupled with the high-resolution Penning-trap mass spectrometer ISOLTRAP, at CERN’s radioactive ion beam facility ISOLDE. The isomerism in the neutron-deficient thallium isotopes was investigated. The data on $^{184,190,193?195}$Tl allow an improvement of existing mass values as well as a mass-spin- state assignment in $^{ 190,193,194}$Tl. Due to the presence of the ground and isomeric state for $^{ 194}$Tl the excitation energy of the latter was determined for the first time experimentally. Syste...

  7. Detecting and Removing Data Artifacts in Hadamard Transform Ion Mobility-Mass Spectrometry Measurements

    SciTech Connect (OSTI)

    Prost, Spencer A.; Crowell, Kevin L.; Baker, Erin Shammel; Ibrahim, Yehia M.; Clowers, Brian H.; Monroe, Matthew E.; Anderson, Gordon A.; Smith, Richard D.; Payne, Samuel H.

    2014-12-01

    Applying Hadamard transform multiplexing to ion mobility separations (IMS) can significantly improve the signal-to-noise ratio and throughput for IMS coupled mass spectrometry (MS) measurements by increasing the ion utilization efficiency. However, it has been determined that both fluctuations in ion intensity as well as spatial shifts in the multiplexed data lower the signal-to-noise ratios and appear as noise in downstream processing of the data. To address this problem, we have developed a novel algorithm that discovers and eliminates data artifacts. The algorithm uses knowledge of the true signal peaks derived from the encoded data and allows for both artifacts and noise to be removed with high confidence, decreasing the likelihood of false identifications in subsequent data processing. The result is that IMS-MS can be applied to increase measurement sensitivity while avoiding artifacts that have previously limited its utility.

  8. A Hybrid Approach to Protein Differential Expression in Mass Spectrometry-Based Proteomics

    SciTech Connect (OSTI)

    Wang, Xuan; Anderson, Gordon A.; Smith, Richard D.; Dabney, Alan R.

    2012-04-19

    Motivation: Quantitative mass spectrometry-based proteomics involves statistical inference on protein abundance, based on the intensities of each protein's associated spectral peaks. However, typical MS-based proteomics data sets have substantial proportions of missing observations, due at least in part to censoring of low intensities. This complicates intensity-based differential expression analysis. Results: We outline a statistical method for protein differential expression, based on a simple Binomial likelihood. By modeling peak intensities as binary, in terms of 'presence/ absence,' we enable the selection of proteins not typically amendable to quantitative analysis; e.g., 'one-state' proteins that are present in one condition but absent in another. In addition, we present an analysis protocol that combines quantitative and presence/ absence analysis of a given data set in a principled way, resulting in a single list of selected proteins with a single associated FDR.

  9. Inductively Coupled Plasma: Fundamental Particle Investigations with Laser Ablation and Applications in Magnetic Sector Mass Spectrometry

    SciTech Connect (OSTI)

    Nathan Joe Saetveit

    2008-08-18

    Particle size effects and elemental fractionation in laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) are investigated with nanosecond and femtosecond laser ablation, differential mobility analysis, and magnetic sector ICP-MS. Laser pulse width was found to have a significant influence on the LA particle size distribution and the elemental composition of the aerosol and thus fractionation. Emission from individual particles from solution nebulization, glass, and a pressed powder pellet are observed with high speed digital photography. The presence of intact particles in an ICP is shown to be a likely source of fractionation. A technique for the online detection of stimulated elemental release from neural tissue using magnetic sector ICP-MS is described. Detection limits of 1 {micro}g L{sup -1} or better were found for P, Mn, Fe, Cu, and Zn in a 60 {micro}L injection in a physiological saline matrix.

  10. Membrane-Based Emitter for Coupling Microfluidics with Ultrasensitive Nanoelectrospray Ionization-Mass Spectrometry

    SciTech Connect (OSTI)

    Sun, Xuefei; Kelly, Ryan T.; Tang, Keqi; Smith, Richard D.

    2011-06-09

    An integrated poly(dimethylsiloxane) (PDMS) membrane-based microfluidic emitter for high performance nanoelectrospray ionization-mass spectrometry (nanoESI-MS) has been fabricated and evaluated. The ~100-?m-thick emitter was created by cutting a PDMS membrane that protrudes beyond the bulk substrate. The reduced surface area at the emitter enhances the electric field and reduces wetting of the surface by the electrospray solvent. As such, the emitter provides highly stable electrospray at flow rates as low as 10 nL/min, and is compatible with electrospray solvents containing a large organic component (e.g., 90% methanol). This approach enables facile emitter construction, and provides excellent stability, reproducibility and sensitivity, as well as compatibility with multilayer soft lithography.

  11. Shotgun Approach for Quantitative Imaging of Phospholipids Using Nanospray Desorption Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Lanekoff, Ingela T.; Thomas, Mathew; Laskin, Julia

    2014-02-04

    Mass spectrometry imaging (MSI) has been extensively used for determining spatial distributions of molecules in biological samples, and there is increasing interest in using MSI for quantification. Nanospray desorption electrospray ionization, or nano-DESI, is an ambient MSI technique where a solvent is used for localized extraction of molecules followed by nanoelectrospray ionization. Doping the nano-DESI solvent with carefully selected standards enables online quantification during MSI experiments. In this proof-of-principle study, we demonstrate this quantification approach can be extended to provide shotgun-like quantification of phospholipids in thin brain tissue sections. Specifically, two phosphatidylcholine (PC) standards were added to the nano-DESI solvent for simultaneous imaging and quantification of 22 PC species observed in nano-DESI MSI. Furthermore, by combining the quantitative data obtained in the individual pixels, we demonstrate quantification of these PC species in seven different regions of a rat brain tissue section.

  12. Detonation reaction steps frozen by free expansion and analyzed by mass spectrometry

    SciTech Connect (OSTI)

    Greiner, N.R.; Fry, H.A.; Blais, N.C.; Engelke, R.P.

    1993-05-01

    Detonation reactions in small pellets of explosive are frozen by free expansion into a large vacuum chamber and analyzed by time-of-flight mass spectrometry. Sensitive explosives like PETN, RDX, and HMX show rapidly evolving reaction zones and mostly simple products like H{sub 2}O, CO, N{sub 2}, and CO{sub 2}. Less sensitive explosives like TATB, HNS, and TNT show slower evolution of the reaction zone, and more complex products in addition to the simple ones seen in PETN. Isotopic substitution shows that the more complex products contain moderate amounts of NH{sub 3}, HCN, NO, HNCO, and NO{sub 2}. Other observations include polymerization of aromatic explosive molecules, adducts to the explosive molecules, and explosive molecules with functional groups missing. The more complex products are reservoirs of unreleased energy that may affect performance.

  13. Detonation reaction steps frozen by free expansion and analyzed by mass spectrometry

    SciTech Connect (OSTI)

    Greiner, N.R.; Fry, H.A.; Blais, N.C.; Engelke, R.P.

    1993-01-01

    Detonation reactions in small pellets of explosive are frozen by free expansion into a large vacuum chamber and analyzed by time-of-flight mass spectrometry. Sensitive explosives like PETN, RDX, and HMX show rapidly evolving reaction zones and mostly simple products like H[sub 2]O, CO, N[sub 2], and CO[sub 2]. Less sensitive explosives like TATB, HNS, and TNT show slower evolution of the reaction zone, and more complex products in addition to the simple ones seen in PETN. Isotopic substitution shows that the more complex products contain moderate amounts of NH[sub 3], HCN, NO, HNCO, and NO[sub 2]. Other observations include polymerization of aromatic explosive molecules, adducts to the explosive molecules, and explosive molecules with functional groups missing. The more complex products are reservoirs of unreleased energy that may affect performance.

  14. Synchrotron photoionization mass spectrometry study of intermediates in fuel-rich 1,2-dimethoxyethane flame

    SciTech Connect (OSTI)

    Lin, Z. K.; Han, D. L.; Li, S. F.; Li, Y. Y.; Yuan, T.

    2009-04-21

    Intermediates in a fuel-rich premixed laminar 1,2-dimethoxyethane (DME) flame are studied by molecular beam mass spectrometry combined with tunable synchrotron vacuum ultraviolet photoionization. About 30 intermediate species are identified in the present work, and their mole fraction profiles are evaluated. The experimental results show that the formations of intermediates, both hydrocarbons and oxygenated hydrocarbons, are closely linked to the structure of fuel, which is consistent with the previous reports. Species produced from H atom abstraction and beta scission of DME usually have much higher concentrations than others. The oxygen atoms in DME are considered to act as partitions of the primary intermediates; therefore farther reactions among these primary intermediates are difficult to occur, resulting in absence of most large intermediate species.

  15. Analysis of fission gas release kinetics by on-line mass spectrometry

    SciTech Connect (OSTI)

    Zerega, Y.; Reynard-Carette, C.; Parrat, D.; Carette, M.; Brkic, B.; Lyoussi, A.; Bignan, G.; Janulyte, A.; Andre, J.; Pontillon, Y.; Ducros, G.; Taylor, S.

    2011-07-01

    The release of fission gas (Xe and Kr) and helium out of nuclear fuel materials in normal operation of a nuclear power reactor can constitute a strong limitation of the fuel lifetime. Moreover, radioactive isotopes of Xe and Kr contribute significantly to the global radiological source term released in the primary coolant circuit in case of accidental situations accompanied by fuel rod loss of integrity. As a consequence, fission gas release investigation is of prime importance for the nuclear fuel cycle economy, and is the driven force of numerous R and D programs. In this domain, for solving current fuel behavior understanding issues, preparing the development of new fuels (e.g. for Gen IV power systems) and for improving the modeling prediction capability, there is a marked need for innovations in the instrumentation field, mainly for: . Quantification of very low fission gas concentrations, released from fuel sample and routed in sweeping lines. Monitoring of quick gas release variations by quantification of elementary release during a short period of time. Detection of a large range of atomic masses (e.g. H{sub 2}, HT, He, CO, CO{sub 2}, Ne, Ar, Kr, Xe), together with a performing separation of isotopes for Xe and Kr elements. Coupling measurement of stable and radioactive gas isotopes, by using in parallel mass spectrometry and gamma spectrometry techniques. To fulfill these challenging needs, a common strategy for analysis equipment implementation has been set up thanks to a recently launched collaboration between the CEA and the Univ. of Provence, with the technological support of the Liverpool Univ.. It aims at developing a chronological series of mass spectrometer devices based upon mass filter and 2D/3D ion traps with Fourier transform operating mode and having increasing levels of performances to match the previous challenges for out-of pile and in-pile experiments. The final objective is to install a high performance online mass spectrometer coupled to a gamma spectrometer in the fission product laboratory of the future Jules Horowitz Material Test Reactor. An intermediate step will consist of testing first equipment on an existing experimental facility in the LECA-STAR Hot Cell Laboratory of the CEA Cadarache. This paper presents the scientific and operational stakes linked to fission gas issues, resumes the current state of art for analyzing them in nuclear facilities, then presents the skills gathered through this collaboration to overcome technological bottlenecks. Finally it describes the implementation strategy in nuclear research facilities of the CEA Cadarache. (authors)

  16. Structural Analysis of a Highly Glycosylated and Unliganded gp120-Based Antigen Using Mass Spectrometry

    SciTech Connect (OSTI)

    L Wang; Y Qin; S Ilchenko; J Bohon; W Shi; M Cho; K Takamoto; M Chance

    2011-12-31

    Structural characterization of the HIV-1 envelope protein gp120 is very important for providing an understanding of the protein's immunogenicity and its binding to cell receptors. So far, the crystallographic structure of gp120 with an intact V3 loop (in the absence of a CD4 coreceptor or antibody) has not been determined. The third variable region (V3) of the gp120 is immunodominant and contains glycosylation signatures that are essential for coreceptor binding and entry of the virus into T-cells. In this study, we characterized the structure of the outer domain of gp120 with an intact V3 loop (gp120-OD8) purified from Drosophila S2 cells utilizing mass spectrometry-based approaches. We mapped the glycosylation sites and calculated the glycosylation occupancy of gp120-OD8; 11 sites from 15 glycosylation motifs were determined as having high-mannose or hybrid glycosylation structures. The specific glycan moieties of nine glycosylation sites from eight unique glycopeptides were determined by a combination of ECD and CID MS approaches. Hydroxyl radical-mediated protein footprinting coupled with mass spectrometry analysis was employed to provide detailed information about protein structure of gp120-OD8 by directly identifying accessible and hydroxyl radical-reactive side chain residues. Comparison of gp120-OD8 experimental footprinting data with a homology model derived from the ligated CD4-gp120-OD8 crystal structure revealed a flexible V3 loop structure in which the V3 tip may provide contacts with the rest of the protein while residues in the V3 base remain solvent accessible. In addition, the data illustrate interactions between specific sugar moieties and amino acid side chains potentially important to the gp120-OD8 structure.

  17. Laser Desorption Postionization Mass Spectrometry of Antibiotic-Treated Bacterial Biofilms using Tunable Vacuum Ultraviolet Radiation

    SciTech Connect (OSTI)

    Gasper, Gerald L.; Takahashi, Lynelle K.; Zhou, Jia; Ahmed, Musahid; Moore, Jerry F.; Hanley, Luke

    2010-08-04

    Laser desorption postionization mass spectrometry (LDPI-MS) with 8.0 ? 12.5 eV vacuum ultraviolet synchrotron radiation is used to single photon ionize antibiotics andextracellular neutrals that are laser desorbed both neat and from intact bacterial biofilms. Neat antibiotics are optimally detected using 10.5 eV LDPI-MS, but can be ionized using 8.0 eV radiation, in agreement with prior work using 7.87 eV LDPI-MS. Tunable vacuum ultraviolet radiation also postionizes laser desorbed neutrals of antibiotics and extracellular material from within intact bacterial biofilms. Different extracellular material is observed by LDPI-MS in response to rifampicin or trimethoprim antibiotic treatment. Once again, 10.5 eV LDPI-MS displays the optimum trade-off between improved sensitivity and minimum fragmentation. Higher energy photons at 12.5 eV produce significant parent ion signal, but fragment intensity and other low mass ions are also enhanced. No matrix is added to enhance desorption, which is performed at peak power densities insufficient to directly produce ions, thus allowing observation of true VUV postionization mass spectra of antibiotic treated biofilms.

  18. Quantifying Uranium Isotope Ratios Using Resonance Ionization Mass Spectrometry: The Influence of Laser Parameters on Relative Ionization Probability

    SciTech Connect (OSTI)

    Isselhardt, B H

    2011-09-06

    Resonance Ionization Mass Spectrometry (RIMS) has been developed as a method to measure relative uranium isotope abundances. In this approach, RIMS is used as an element-selective ionization process to provide a distinction between uranium atoms and potential isobars without the aid of chemical purification and separation. We explore the laser parameters critical to the ionization process and their effects on the measured isotope ratio. Specifically, the use of broad bandwidth lasers with automated feedback control of wavelength was applied to the measurement of {sup 235}U/{sup 238}U ratios to decrease laser-induced isotopic fractionation. By broadening the bandwidth of the first laser in a 3-color, 3-photon ionization process from a bandwidth of 1.8 GHz to about 10 GHz, the variation in sequential relative isotope abundance measurements decreased from >10% to less than 0.5%. This procedure was demonstrated for the direct interrogation of uranium oxide targets with essentially no sample preparation. A rate equation model for predicting the relative ionization probability has been developed to study the effect of variation in laser parameters on the measured isotope ratio. This work demonstrates that RIMS can be used for the robust measurement of uranium isotope ratios.

  19. International Journal of Mass Spectrometry 249250 (2006) 303310 Pyrolysis of 2-methoxy-2,3,3-trimethylbutane (MTMB) monitored by

    E-Print Network [OSTI]

    Morton, Thomas Hellman

    2006-01-01

    International Journal of Mass Spectrometry 249­250 (2006) 303­310 Pyrolysis of 2-methoxy-2 Available online 23 January 2006 In memoriam Chava Lifshitz Abstract Pyrolysis/supersonic jet expansion/118,3-bond is the weakest bond of MTMB. Pyrolysis of MTMB-d6 below 1000 K shows no production of CD3 radicals

  20. A gas chromatography/pyrolysis/isotope ratio mass spectrometry system for high-precision dD measurements

    E-Print Network [OSTI]

    Fischer, Hubertus

    A gas chromatography/pyrolysis/isotope ratio mass spectrometry system for high-precision d we present a highly automated, high-precision online gas chromatography/pyrolysis/isotope ratio from ice, preconcentration, gas chromatographic separation and pyrolysis of CH4 from roughly 500 g

  1. Spatially tracking 13C labeled substrate (bicarbonate) accumulation in microbial communities using laser ablation isotope ratio mass spectrometry

    SciTech Connect (OSTI)

    Moran, James J.; Doll, Charles G.; Bernstein, Hans C.; Renslow, Ryan S.; Cory, Alexandra B.; Hutchison, Janine R.; Lindemann, Stephen R.; Fredrickson, Jim K.

    2014-08-25

    This is a manuscript we would like to submit for publication in Environmental Microbiology Reports. This manuscript contains a description of a laser ablation isotope ratio mass spectrometry methodology developed at PNNL and applied to a microbial system at a PNNL project location – Hot Lake, Washington. I will submit a word document containing the entire manuscript with this Erica input request form.

  2. Aerosol Mass Spectrometry via Laser-Induced Incandescence Particle Vaporization Final Report

    SciTech Connect (OSTI)

    Timothy B. Onasch

    2011-10-20

    We have successfully developed and commercialized a soot particle aerosol mass spectrometer (SP-AMS) instrument to measure mass, size, and chemical information of soot particles in ambient environments. The SP-AMS instrument has been calibrated and extensively tested in the laboratory and during initial field studies. The first instrument paper describing the SP-AMS has been submitted for publication in a peer reviewed journal and there are several related papers covering initial field studies and laboratory studies that are in preparation. We have currently sold 5 SP-AMS instruments (either as complete systems or as SP modules to existing AMS instrument operators).

  3. Characterising an Extractive Electrospray Ionisation (EESI) source for the online mass spectrometry analysis of organic aerosols

    E-Print Network [OSTI]

    Gallimore, Peter J.; Kalberer, Markus

    2013-05-28

    is dependent only on the mass of 23   aerosol and is independent of particle size. This again points to a mechanism where particles are fully 24   dissolved in the spray regardless of size. Large particles leave no undissolved “core”. Presumably 25   11... aerosol samples collected 8   onto filters or impactors.13 The disadvantage of offline techniques is that after an extended sample 9   collection period (typically hours) where the aerosol chemical composition may change due to 10   evaporation...

  4. Polymer and Chemical Technologies, LLC From Energy to Mass Integra:on

    E-Print Network [OSTI]

    Ahrendt, Wolfgang

    Polymer and Chemical Technologies, LLC From Energy to Mass Integra, 2013 Polymer and Chemical Technologies, LLC Professor of the Prac:ce Department of Chemical and Biomolecular Engineering President and Founder #12;Polymer and Chemical

  5. Indexing Permafrost Soil Organic Matter Degradation Using High-Resolution Mass Spectrometry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mann, Benjamin F.; Chen, Hongmei; Herndon, Elizabeth M.; Chu, Rosalie K.; Tolic, Nikola; Portier, Evan F.; Roy Chowdhury, Taniya; Robinson, Errol W.; Callister, Stephen J.; Wullschleger, Stan D.; et al

    2015-06-12

    Microbial degradation of soil organic matter (SOM) is a key process for terrestrial carbon cycling, although the molecular details of these transformations remain unclear. This study reports the application of ultrahigh resolution mass spectrometry to profile the molecular composition of SOM and its degradation during a simulated warming experiment. A soil sample, collected near Barrow, Alaska, USA, was subjected to a 40-day incubation under anoxic conditions and analyzed before and after the incubation to determine changes of SOM composition. A CHO index based on molecular C, H, and O data was utilized to codify SOM components according to their observedmore »degradation potentials. Compounds with a CHO index score between –1 and 0 in a water-soluble fraction (WSF) demonstrated high degradation potential, with a highest shift of CHO index occurred in the N-containing group of compounds, while similar stoichiometries in a base-soluble fraction (BSF) did not. Additionally, compared with the classical H:C vs O:C van Krevelen diagram, CHO index allowed for direct visualization of the distribution of heteroatoms such as N in the identified SOM compounds. We demonstrate that CHO index is useful not only in characterizing arctic SOM at the molecular level but also enabling quantitative description of SOM degradation, thereby facilitating incorporation of the high resolution MS datasets to future mechanistic models of SOM degradation and prediction of greenhouse gas emissions.« less

  6. Characterization of Interlayer Cs+ in Clay Samples Using Secondary Ion Mass Spectrometry with Laser Sample Modification

    SciTech Connect (OSTI)

    G. S. Groenewold; R. Avci; C. Karahan; K. Lefebre; R. V. Fox; M. M. Cortez; A. K. Gianotto; J. Sunner; W. L. Manner

    2004-04-01

    Ultraviolet laser irradiation was used to greatly enhance the secondary ion mass spectrometry (SIMS) detection of Cs+ adsorbed to soil consisting of clay and quartz. Imaging SIMS showed that the enhancement of the Cs+ signal was spatially heterogeneous: the intensity of the Cs+ peak was increased by factors up to 100 for some particles but not at all for others. Analysis of standard clay samples exposed to Cs+ showed a variable response to laser irradiation depending on the type of clay analyzed. The Cs+ abundance was significantly enhanced when Cs+-exposed montmorillonite was irradiated and then analyzed using SIMS, which contrasted with the behavior of Cs+-exposed kaolinite, which displayed no Cs+ enhancement. Exposed illitic clays displayed modest enhancement of Cs+ upon laser irradiation, intermediate between that of kaolinite and montmorillonite. The results for Cs+ were rationalized in terms of adsorption to interlayer sites within the montmorillonite, which is an expandable phyllosilicate. In these locations, Cs+ was not initially detectable using SIMS. Upon irradiation, Cs+ was thermally redistributed, which enabled detection using SIMS. Since neither the illite nor the kaolinite is an expandable clay, adsorption to inner-layer sites does not occur, and either modest or no laser enhancement of the Cs+ signal is observed. Laser irradiation also produced unexpected enhancement of Ti+ from illite and kaolinite clays that contained small quantities of Ti, which indicates the presence of microscopic titanium oxide phases in the clay materials.

  7. Measurement of Ultra-Low Potassium Contaminations with Accelerator Mass Spectrometry

    E-Print Network [OSTI]

    K. J. Dong

    2007-05-01

    Levels of trace radiopurity in active detector materials is a subject of major concern in low-background experiments. Among the radio-isotopes, $\\k40$ is one of the most abundant and yet whose signatures are difficult to reject. Procedures were devised to measure trace potassium concentrations in the inorganic salt CsI as well as in organic liquid scintillator (LS) with Accelerator Mass Spectrometry (AMS), giving, respectively, the $\\k40$-contamination levels of $\\sim 10^{-10}$ and $\\sim 10^{-13}$ g/g. Measurement flexibilities and sensitivities are improved over conventional methods. The projected limiting sensitivities if no excess of potassium signals had been observed over background are $8 \\times 10^{-13}$ g/g and $3 \\times 10^{-17}$ g/g for the CsI and LS, respectively. Studies of the LS samples indicate that the radioactive contaminations come mainly in the dye solutes, while the base solvents are orders of magnitude cleaner. The work demonstrate the possibilities of measuring naturally-occurring isotopes with the AMS techniques.

  8. Femtosecond laser ablation-based mass spectrometry. An ideal tool for stoichiometric analysis of thin films

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    LaHaye, Nicole L.; Kurian, Jose; Diwakar, Prasoon K.; Alff, Lambert; Harilal, Sivanandan S.

    2015-08-19

    An accurate and routinely available method for stoichiometric analysis of thin films is a desideratum of modern materials science where a material’s properties depend sensitively on elemental composition. We thoroughly investigated femtosecond laser ablation-inductively coupled plasma-mass spectrometry (fs-LA-ICP-MS) as an analytical technique for determination of the stoichiometry of thin films down to the nanometer scale. The use of femtosecond laser ablation allows for precise removal of material with high spatial and depth resolution that can be coupled to an ICP-MS to obtain elemental and isotopic information. We used molecular beam epitaxy-grown thin films of LaPd(x)Sb2 and T´-La2CuO4 to demonstrate themore »capacity of fs-LA-ICP-MS for stoichiometric analysis and the spatial and depth resolution of the technique. Here we demonstrate that the stoichiometric information of thin films with a thickness of ~10 nm or lower can be determined. Furthermore, our results indicate that fs-LA-ICP-MS provides precise information on the thin film-substrate interface and is able to detect the interdiffusion of cations.« less

  9. Imaging Nicotine in Rat Brain Tissue by Use of Nanospray Desorption Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Lanekoff, Ingela T.; Thomas, Mathew; Carson, James P.; Smith, Jordan N.; Timchalk, Charles; Laskin, Julia

    2013-01-15

    Imaging mass spectrometry offers simultaneous detection of drugs, drug metabolites and endogenous substances in a single experiment. This is important when evaluating effects of a drug on a complex organ system such as the brain, where there is a need to understand how regional drug distribution impacts function. Nicotine is an addictive drug and its action in the brain is of high interest. Here we use nanospray desorption electrospray ionization, nano-DESI, imaging to discover the localization of nicotine in rat brain tissue after in vivo administration of nicotine. Nano-DESI is a new ambient technique that enables spatially-resolved analysis of tissue samples without special sample pretreatment. We demonstrate high sensitivity of nano-DESI imaging that enables detection of only 0.7 fmole nicotine per pixel in the complex brain matrix. Furthermore, by adding deuterated nicotine to the solvent, we examined how matrix effects, ion suppression, and normalization affect the observed nicotine distribution. Finally, we provide preliminary results suggesting that nicotine localizes to the hippocampal substructure called dentate gyrus.

  10. In-gel Tryptic Digest for Protein ID by Mass Spectrometry David Miyamoto 2/12/2002

    E-Print Network [OSTI]

    Mitchison, Tim

    In-gel Tryptic Digest for Protein ID by Mass Spectrometry David Miyamoto 2/12/2002 This protocolL digestion buffer. Incubate 45 minutes in ice water bath. Digestion buffer consists of 12.5 ng/µL trypsin (Promega sequence-grade #12;modified porcine trypsin, Cat. #V511A) in 50 mM NH4HCO3. To make the digestion

  11. Oxalate Mass Balance During Chemical Cleaning in Tank 5F

    SciTech Connect (OSTI)

    Poirier, M.; Fink, S.

    2011-07-08

    The Savannah River Site (SRS) is preparing Tank 5F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning to determine whether the tank is ready for closure. SRS personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. Analysis of the anions showed the measured oxalate removed from Tank 5F to be approximately 50% of the amount added in the oxalic acid. To close the oxalate mass balance, the author collected solid samples, leached them with nitric acid, and measured the concentration of cations and anions in the leachate.

  12. OXALATE MASS BALANCE DURING CHEMICAL CLEANING IN TANK 6F

    SciTech Connect (OSTI)

    Poirier, M.; Fink, S.

    2011-07-22

    The Savannah River Remediation (SRR) is preparing Tank 6F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning to determine whether the tank is ready for closure. SRR personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. Analysis of the anions showed the measured oxalate removed from Tank 6F to be approximately 50% of the amount added in the oxalic acid. To close the oxalate mass balance, the author collected solid samples, leached them with nitric acid, and measured the concentration of cations and anions in the leachate. Some conclusions from this work are: (1) Approximately 65% of the oxalate added as oxalic acid was removed with the decanted liquid. (2) Approximately 1% of the oxalate (added to the tank as oxalic acid) formed precipitates with compounds such as nickel, manganese, sodium, and iron (II), and was dissolved with nitric acid. (3) As much as 30% of the oxalate may have decomposed forming carbon dioxide. The balance does not fully account for all the oxalate added. The offset represents the combined uncertainty in the analyses and sampling.

  13. OpenMSI: A High-Performance Web-Based Platform for Mass Spectrometry Imaging

    SciTech Connect (OSTI)

    Rubel, Oliver; Greiner, Annette; Cholia, Shreyas; Louie, Katherine; Bethel, E. Wes; Northen, Trent R.; Bowen, Benjamin P.

    2013-10-02

    Mass spectrometry imaging (MSI) enables researchers to directly probe endogenous molecules directly within the architecture of the biological matrix. Unfortunately, efficient access, management, and analysis of the data generated by MSI approaches remain major challenges to this rapidly developing field. Despite the availability of numerous dedicated file formats and software packages, it is a widely held viewpoint that the biggest challenge is simply opening, sharing, and analyzing a file without loss of information. Here we present OpenMSI, a software framework and platform that addresses these challenges via an advanced, high-performance, extensible file format and Web API for remote data access (http://openmsi.nersc.gov). The OpenMSI file format supports storage of raw MSI data, metadata, and derived analyses in a single, self-describing format based on HDF5 and is supported by a large range of analysis software (e.g., Matlab and R) and programming languages (e.g., C++, Fortran, and Python). Careful optimization of the storage layout of MSI data sets using chunking, compression, and data replication accelerates common, selective data access operations while minimizing data storage requirements and are critical enablers of rapid data I/O. The OpenMSI file format has shown to provide >2000-fold improvement for image access operations, enabling spectrum and image retrieval in less than 0.3 s across the Internet even for 50 GB MSI data sets. To make remote high-performance compute resources accessible for analysis and to facilitate data sharing and collaboration, we describe an easy-to-use yet powerful Web API, enabling fast and convenient access to MSI data, metadata, and derived analysis results stored remotely to facilitate high-performance data analysis and enable implementation of Web based data sharing, visualization, and analysis.

  14. Detection of aldehydes in lung cancer cell culture by gas chromatography/mass spectrometry and solid-phase microextraction with on-fiber derivatization 

    E-Print Network [OSTI]

    Shan, Guangqing

    2007-09-17

    Aldehydes in lung cancer cell culture have been investigated using gas chromatography/mass spectrometry and solid-phase microextraction with on-fiber derivatization. In this study, the poly(dimethylsiloxane/divinylbenzene ...

  15. Development of matrix assisted laser desorption ionization-ion mobility-orthogonal time-of-flight mass spectrometry as a tool for proteomics 

    E-Print Network [OSTI]

    Ruotolo, Brandon Thomas

    2005-08-29

    Separations coupled to mass spectrometry (MS) are widely used for large-scale protein identification in order to reduce the adverse effects of analyte ion suppression, increase the dynamic range, and as a deconvolution technique for complex datasets...

  16. Development of Ion Mobility-mass Spectrometry Instrumentation to Probe the Conformations and Capture the Solution to Gas Phase Transition of Electrosprayed Biomolecules 

    E-Print Network [OSTI]

    Silveira, Joshua A

    2013-11-22

    Recent progress has been made developing ion mobility-mass spectrometry (IM-MS) instruments for biophysical studies; however, experimental techniques that can probe the structure and/or dynamics of biomolecules at intermediate extents of hydration...

  17. Standard test methods for chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade plutonium dioxide powders and pellets

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade plutonium dioxide powders and pellets to determine compliance with specifications. 1.2 The analytical procedures appear in the following order: Sections Plutonium Sample Handling 8 to 10 Plutonium by Controlled-Potential Coulometry Plutonium by Ceric Sulfate Titration Plutonium by Amperometric Titration with Iron(II) Plutonium by Diode Array Spectrophotometry Nitrogen by Distillation Spectrophotometry Using Nessler Reagent 11 to 18 Carbon (Total) by Direct Combustion–Thermal Conductivity 19 to 30 Total Chlorine and Fluorine by Pyrohydrolysis 31 to 38 Sulfur by Distillation Spectrophotometry 39 to 47 Plutonium Isotopic Analysis by Mass Spectrometry Rare Earth Elements by Spectroscopy 48 to 55 Trace Elements by Carrier–Distillation Spectroscopy 56 to 63 Impurities by ICP-AES Impurity Elements by Spark-Source Mass Spectrography 64 to 70 Moisture by the Coulomet...

  18. DETERMINATION OF 237NP AND PU ISOTOPES IN LARGE SOIL SAMPLES BY INDUCTIVELY COUPLED PLASMA MASS SPECTROMETRY

    SciTech Connect (OSTI)

    Maxwell, S.

    2010-07-26

    A new method for the determination of {sup 237}Np and Pu isotopes in large soil samples has been developed that provides enhanced uranium removal to facilitate assay by inductively coupled plasma mass spectrometry (ICP-MS). This method allows rapid preconcentration and separation of plutonium and neptunium in large soil samples for the measurement of {sup 237}Np and Pu isotopes by ICP-MS. {sup 238}U can interfere with {sup 239}Pu measurement by ICP-MS as {sup 238}UH{sup +} mass overlap and {sup 237}Np via {sup 238}U peak tailing. The method provides enhanced removal of uranium by separating Pu and Np initially on TEVA Resin, then transferring Pu to DGA resin for additional purification. The decontamination factor for removal of uranium from plutonium for this method is greater than 1 x 10{sup 6}. Alpha spectrometry can also be applied so that the shorter-lived {sup 238}Pu isotope can be measured successfully. {sup 239}Pu, {sup 242}Pu and {sup 237}Np were measured by ICP-MS, while {sup 236}Pu and {sup 238}Pu were measured by alpha spectrometry.

  19. Characterisation of individual airborne particles by using aerosol time-of-flight mass spectrometry (ATOFMS) at Mace Head, Ireland, 

    E-Print Network [OSTI]

    Dall'Osto, Manuel; Beddows, David C S; Kinnersley, Robert P; Harrison, Roy M; Donovan, Robert J; Heal, Mathew R

    2004-01-01

    An aerosol time-of-flight mass spectrometer was deployed at Mace Head (Ireland) during August 2002. The measurements provide qualitative chemical composition and size distribution (0.3–3 ?m) information for single ...

  20. Molecular beam mass spectrometric characterization of biomass pyrolysis products for fuels and chemicals

    SciTech Connect (OSTI)

    Agblevor, F.A.; Davis, M.F.; Evans, R.J. [National Renewal Energy Lab., Golden, CO (United States)

    1994-12-31

    Converting biomass feedstocks to fuels and chemicals requires rapid characterization of the wide variety of possible feedstocks. The combination of pyrolysis molecular beam mass spectrometry (Py-MBMS) and multivariate statistical analysis offers a unique capability for characterizing these feedstocks. Herbaceous and woody biomass feedstocks that were harvested at different periods were used in this study. The pyrolysis mass spectral data were acquired in real time on the MBMS, and multivariate statistical analysis (factor analysis) was used to analyze and classify Py-MBMS data into compound classes. The effect of harvest times on the thermal conversion of these feedstocks was assessed from these data. Apart from sericea lespedeza, the influence of harvest time on the pyrolysis products of the various feedstocks was insignificant. For sericea lespedeza, samples harvested before plant defoliation were significantly different from those harvested after defoliation. The defoliated plant samples had higher carbohydrate-derived pyrolysis products than the samples obtained from the foliated plant. Additionally, char yields from the defoliated plant samples were lower than those from the foliated plant samples.

  1. Chemical tracers of episodic accretion in low-mass protostars

    E-Print Network [OSTI]

    Visser, Ruud; Jorgensen, Jes K

    2015-01-01

    Aims: Accretion rates in low-mass protostars can be highly variable in time. Each accretion burst is accompanied by a temporary increase in luminosity, heating up the circumstellar envelope and altering the chemical composition of the gas and dust. This paper aims to study such chemical effects and discusses the feasibility of using molecular spectroscopy as a tracer of episodic accretion rates and timescales. Methods: We simulate a strong accretion burst in a diverse sample of 25 spherical envelope models by increasing the luminosity to 100 times the observed value. Using a comprehensive gas-grain network, we follow the chemical evolution during the burst and for up to 10^5 yr after the system returns to quiescence. The resulting abundance profiles are fed into a line radiative transfer code to simulate rotational spectra of C18O, HCO+, H13CO+, and N2H+ at a series of time steps. We compare these spectra to observations taken from the literature and to previously unpublished data of HCO+ and N2H+ 6-5 from th...

  2. Nano-Domain Analysis Via Massive Cluster Secondary Ion Mass Spectrometry in the Event-by-Event Mode 

    E-Print Network [OSTI]

    Pinnick, Veronica Tiffany

    2011-02-22

    ) Veronica Tiffany Pinnick, B.A., Minot State University Chair of Advisory Committee: Dr. Emile A. Schweikert Secondary ion mass spectrometry (SIMS) is a surface analysis technique which characterizes species sputtered by an energetic particle beam... Tab le 2 -1. Cur rents of A u nq+ be ams expe rimen tall y mea sure d a t the tar ge t with a f ara da y c up. Th ese va lues a re r ep rese ntative of a stable L MIS. 19 Figu re 2 -3. S che matic o f the LI MS , lens a ssembl y a nd W...

  3. Beyond single particle mass spectrometry: multidimensional characterisation of individual aerosol particles

    SciTech Connect (OSTI)

    Zelenyuk, Alla; Imre, D.

    2009-09-10

    The behavior of small aerosol particles depends on a number of their physical and chemical properties, many of which are strongly coupled. The size, internal composition, density, shape, morphology, hygroscopicity, index of refraction, activity as cloud condensation nuclei and ice nuclei, and other attributes of individual particles - all play a role in determining particle properties and their impacts. The traditional particle characterization approaches rely on separate parallel measurements that average over an ensemble of particles of different sizes and/or compositions and later attempt to draw correlations between them. As a result such studies overlook critical differences between particles and bulk and miss the fact that individual particles often exhibit major differences. Here we review the recently developed methods to simultaneously measure in-situ and in real time several of the attributes for individual particles using single particle mass spectrometer, SPLAT or its second generation SPLAT II. We also discuss novel approaches developed for classification, visualization and mining of large datasets produced by the multidimensional single particle characterization.

  4. Biological Mass Spectrometry and Shotgun Proteomics of Microbial Systems: Methods for studying microbial physiology from isolates to environmental communities

    SciTech Connect (OSTI)

    Dill, Brian; Young, Jacque C; Carey, Patricia A; Verberkmoes, Nathan C

    2010-01-01

    Microbial ecology is currently experiencing a renaissance spurred by the rapid development of molecular techniques and omics technologies in particular. As never before, these tools have allowed researchers in the field to produce a massive amount of information through in situ measurements and analysis of natural microbial communities, both vital approaches to the goal of unraveling the interactions of microbes with their environment and with one another. While genomics can provide information regarding the genetic potential of microbes, proteomics characterizes the primary end-stage product, proteins, thus conveying functional information concerning microbial activity. Advances in mass spectrometry instrumentation and methodologies, along with bioinformatic approaches, have brought this analytic chemistry technique to relevance in the biological realm due to its powerful applications in proteomics. Mass spectrometry-enabled proteomics, including bottom-up and top-down approaches, is capable of supplying a wealth of biologically-relevant information, from simple protein cataloging of the proteome of a microbial community to identifying post-translational modifications of individual proteins.

  5. Characterization of direct current He-N{sub 2} mixture plasma using optical emission spectroscopy and mass spectrometry

    SciTech Connect (OSTI)

    Flores, O.; Castillo, F.; Martinez, H.; Villa, M.; Reyes, P. G.; Villalobos, S.; Facultad de Ingeniería, Universidad Nacional Autónoma de México, México D.F.

    2014-05-15

    This study analyses the glow discharge of He and N{sub 2} mixture at the pressure of 2.0?Torr, power of 10?W, and flow rate of 16.5?l/min, by using optical emission spectroscopy and mass spectrometry. The emission bands were measured in the wavelength range of 200–1100?nm. The principal species observed were N{sub 2}{sup +} (B{sup 2}?{sup +}{sub u}?X{sup 2}?{sup +}{sub g}), N{sub 2} (C{sup 3}?{sub u}?B{sup 3}?{sub g}), and He, which are in good agreement with the results of mass spectrometry. Besides, the electron temperature and ion density were determined by using a double Langmuir probe. Results indicate that the electron temperature is in the range of 1.55–2.93?eV, and the electron concentration is of the order of 10{sup 10}?cm{sup ?3}. The experimental results of electron temperature and ion density for pure N{sub 2} and pure He are in good agreement with the values reported in the literature.

  6. Validating mass spectrometry measurements of nuclear materials via a non-contact volume analysis method of ion sputter craters

    SciTech Connect (OSTI)

    Willingham, David G.; Naes, Benjamin E.; Fahey, Albert J.

    2015-01-01

    A combination of secondary ion mass spectrometry, optical profilometry and a statistically-driven algorithm was used to develop a non-contact volume analysis method to validate the useful yields of nuclear materials. The volume analysis methodology was applied to ion sputter craters created in silicon and uranium substrates sputtered by 18.5 keV O- and 6.0 keV Ar+ ions. Sputter yield measurements were determined from the volume calculations and were shown to be comparable to Monte Carlo calculations and previously reported experimental observations. Additionally, the volume calculations were used to determine the useful yields of Si+, SiO+ and SiO2+ ions from the silicon substrate and U+, UO+ and UO2+ ions from the uranium substrate under 18.5 keV O- and 6.0 keV Ar+ ion bombardment. This work represents the first steps toward validating the interlaboratory and cross-platform performance of mass spectrometry for the analysis of nuclear materials.

  7. Molecular beam mass spectrometry with tunable vacuum ultraviolet (VUV) synchrotron radiation

    SciTech Connect (OSTI)

    Golan, Amir; Ahmed, Musahid

    2012-01-01

    Tunable soft ionization coupled to mass spectroscopy is a powerful method to investigate isolated molecules, complexes and clusters and their spectroscopy and dynamics.[1-4] Fundamental studies of photoionization processes of biomolecules provide information about electronic structure of these systems. Furthermore determinations of ionization energies and other properties of biomolecules in the gas phase are not trivial, and these experiments provide a platform to generate these data. We have developed a thermal vaporization technique coupled with supersonic molecular beams that provides a gentle way to transport these species into the gas phase. Judicious combination of source gas and temperature allows for formation of dimers and higher clusters of the DNA bases. The focus of this particular work is on the effects of non-covalent interactions, i.e., hydrogen bonding, stacking, and electrostatic interactions, on the ionization energies and proton transfer of individual biomolecules, their complexes and upon micro-hydration by water.[1, 5-9] We have performed experimental and theoretical characterization of the photoionization dynamics of gas-phase uracil and 1,3-methyluracil dimers using molecular beams coupled with synchrotron radiation at the Chemical Dynamics Beamline[10] located at the Advanced Light Source and the experimental details are visualized here. This allowed us to observe the proton transfer in 1,3-dimethyluracil dimers, a system with pi stacking geometry and with no hydrogen bonds[1]. Molecular beams provide a very convenient and efficient way to isolate the sample of interest from environmental perturbations which in return allows accurate comparison with electronic structure calculations[11, 12]. By tuning the photon energy from the synchrotron, a photoionization efficiency (PIE) curve can be plotted which informs us about the cationic electronic states. These values can then be compared to theoretical models and calculations and in turn, explain in detail the electronic structure and dynamics of the investigated species [1, 3].

  8. Elemental ratio measurements of organic compounds using aerosol mass spectrometry: characterization, improved calibration, and implications

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Canagaratna, M. R.; Jimenez, J. L.; Kroll, J. H.; Chen, Q.; Kessler, S. H.; Massoli, P.; Hildebrandt Ruiz, L.; Fortner, E.; Williams, L. R.; Wilson, K. R.; et al

    2015-01-12

    Elemental compositions of organic aerosol (OA) particles provide useful constraints on OA sources, chemical evolution, and effects. The Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA elemental composition. This study evaluates AMS measurements of atomic oxygen-to-carbon (O : C), hydrogen-to-carbon (H : C), and organic mass-to-organic carbon (OM : OC) ratios, and of carbon oxidation state (OS C) for a vastly expanded laboratory data set of multifunctional oxidized OA standards. For the expanded standard data set, the method introduced by Aiken et al. (2008), which uses experimentally measured ionmore »intensities at all ions to determine elemental ratios (referred to here as "Aiken-Explicit"), reproduces known O : C and H : C ratio values within 20% (average absolute value of relative errors) and 12%, respectively. The more commonly used method, which uses empirically estimated H2O+ and CO+ ion intensities to avoid gas phase air interferences at these ions (referred to here as "Aiken-Ambient"), reproduces O : C and H : C of multifunctional oxidized species within 28 and 14% of known values. The values from the latter method are systematically biased low, however, with larger biases observed for alcohols and simple diacids. A detailed examination of the H2O+, CO+, and CO2+ fragments in the high-resolution mass spectra of the standard compounds indicates that the Aiken-Ambient method underestimates the CO+ and especially H2O+ produced from many oxidized species. Combined AMS–vacuum ultraviolet (VUV) ionization measurements indicate that these ions are produced by dehydration and decarboxylation on the AMS vaporizer (usually operated at 600 °C). Thermal decomposition is observed to be efficient at vaporizer temperatures down to 200 °C. These results are used together to develop an "Improved-Ambient" elemental analysis method for AMS spectra measured in air. The Improved-Ambient method uses specific ion fragments as markers to correct for molecular functionality-dependent systematic biases and reproduces known O : C (H : C) ratios of individual oxidized standards within 28% (13%) of the known molecular values. The error in Improved-Ambient O : C (H : C) values is smaller for theoretical standard mixtures of the oxidized organic standards, which are more representative of the complex mix of species present in ambient OA. For ambient OA, the Improved-Ambient method produces O : C (H : C) values that are 27% (11%) larger than previously published Aiken-Ambient values; a corresponding increase of 9% is observed for OM : OC values. These results imply that ambient OA has a higher relative oxygen content than previously estimated. The OS C values calculated for ambient OA by the two methods agree well, however (average relative difference of 0.06 OS C units). This indicates that OS C is a more robust metric of oxidation than O : C, likely since OS C is not affected by hydration or dehydration, either in the atmosphere or during analysis.« less

  9. Elemental ratio measurements of organic compounds using aerosol mass spectrometry: characterization, improved calibration, and implications

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Canagaratna, M. R.; Jimenez, J. L.; Kroll, J. H.; Chen, Q.; Kessler, S. H.; Massoli, P.; Hildebrandt Ruiz, L.; Fortner, E.; Williams, L. R.; Wilson, K. R.; et al

    2014-07-31

    Elemental compositions of organic aerosol (OA) particles provide useful constraints on OA sources, chemical evolution, and effects. The Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA elemental composition. This study evaluates AMS measurements of atomic oxygen-to-carbon (O : C), hydrogen-to-carbon (H : C), organic mass-to-organic carbon (OM : OC), and carbon oxidation state (OSC) for a vastly expanded laboratory dataset of multifunctional oxidized OA standards. For the expanded standard dataset, the "Aiken-Explicit" method (Aiken et al., 2008), which uses experimentally measured ion intensities at all ions to determine elementalmore »ratios, reproduces known molecular O : C and H : C ratio values within 20% (average absolute value of relative errors) and 12% respectively. The more commonly used "Aiken-Ambient" method, which uses empirically estimated H2O+ and CO+ ion intensities to avoid gas phase air interferences at these ions, reproduces O : C and H : C of multifunctional oxidized species within 28% and 14% of known values. These values are systematically biased low, however, with larger biases observed for alcohols and simple diacids. A detailed examination of the H2O+, CO+, and CO2+ fragments in the high-resolution mass spectra of the standard compounds indicates that the Aiken-Ambient method underestimates the CO+ and H2O+ produced from many oxidized species. Combined AMS-vacuum ultraviolet (VUV) ionization measurements indicate that these ions are produced by dehydration and decarboxylation on the AMS vaporizer (usually operated at 600 °C). Thermal decomposition is observed to be efficient at vaporizer temperatures down to 200 °C. These results are used together to develop an "Improved-Ambient" elemental analysis method for AMS spectra measured in air. The Improved-Ambient method reduces the systematic biases and reproduces O : C (H : C) ratios of individual oxidized standards within 28% (13%) of the known molecular values. The error in Improved-Ambient O : C and H : C values is smaller (12% and 4% respectively) for synthetic mixtures of the oxidized organic standards, which are more representative of the complex mix of species present in ambient OA. For ambient OA, the Improved-Ambient method produces O : C (H : C) values that are 27% (11%) larger than previously published Aiken-Ambient values; a corresponding increase of 9% is observed for OM : OC values. These results imply that ambient OA has a higher relative oxygen content than previously estimated. The OSC values calculated for ambient OA by the two methods agree well, however (average relative difference of 0.06 OSC units). This indicates that OSC is a more robust metric of oxidation than O : C, likely since OSC is not affected by hydration or dehydration, either in the atmosphere or during analysis.« less

  10. Elemental ratio measurements of organic compounds using aerosol mass spectrometry: Characterization, improved calibration, and implications

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Canagaratna, M. R.; Jimenez, J. L.; Kroll, J. H.; Chen, Q.; Kessler, S. H.; Massoli, P.; Ruiz, L. Hildebrandt; Fortner, E.; Williams, L. R.; Wilson, K. R.; et al

    2015-01-12

    Elemental compositions of organic aerosol (OA) particles provide useful constraints on OA sources, chemical evolution, and effects. The Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA elemental composition. This study evaluates AMS measurements of atomic oxygen-to-carbon (O : C), hydrogen-to-carbon (H : C), and organic mass-to-organic carbon (OM : OC) ratios, and of carbon oxidation state (OS C) for a vastly expanded laboratory data set of multifunctional oxidized OA standards. For the expanded standard data set, the method introduced by Aiken et al. (2008), which uses experimentally measured ionmore »intensities at all ions to determine elemental ratios (referred to here as "Aiken-Explicit"), reproduces known O : C and H : C ratio values within 20% (average absolute value of relative errors) and 12%, respectively. The more commonly used method, which uses empirically estimated H2O+ and CO+ ion intensities to avoid gas phase air interferences at these ions (referred to here as "Aiken-Ambient"), reproduces O : C and H : C of multifunctional oxidized species within 28 and 14% of known values. The values from the latter method are systematically biased low, however, with larger biases observed for alcohols and simple diacids. A detailed examination of the H2O+, CO+, and CO2+ fragments in the high-resolution mass spectra of the standard compounds indicates that the Aiken-Ambient method underestimates the CO+ and especially H2O+ produced from many oxidized species. Combined AMS–vacuum ultraviolet (VUV) ionization measurements indicate that these ions are produced by dehydration and decarboxylation on the AMS vaporizer (usually operated at 600 °C). Thermal decomposition is observed to be efficient at vaporizer temperatures down to 200 °C. These results are used together to develop an "Improved-Ambient" elemental analysis method for AMS spectra measured in air. The Improved-Ambient method uses specific ion fragments as markers to correct for molecular functionality-dependent systematic biases and reproduces known O : C (H : C) ratios of individual oxidized standards within 28% (13%) of the known molecular values. The error in Improved-Ambient O : C (H : C) values is smaller for theoretical standard mixtures of the oxidized organic standards, which are more representative of the complex mix of species present in ambient OA. For ambient OA, the Improved-Ambient method produces O : C (H : C) values that are 27% (11%) larger than previously published Aiken-Ambient values; a corresponding increase of 9% is observed for OM : OC values. These results imply that ambient OA has a higher relative oxygen content than previously estimated. The OS C values calculated for ambient OA by the two methods agree well, however (average relative difference of 0.06 OS C units). This indicates that OS C is a more robust metric of oxidation than O : C, likely since OS C is not affected by hydration or dehydration, either in the atmosphere or during analysis.« less

  11. Comprehensive quantification of triacylglycerols in soybean seeds by electrospray ionization mass spectrometry with multiple neutral loss scans

    SciTech Connect (OSTI)

    Li, Maoyin; Butka, Emily; Wang, Xuemin

    2014-10-10

    Soybean seeds are an important source of vegetable oil and biomaterials. The content of individual triacylglycerol species (TAG) in soybean seeds is difficult to quantify in an accurate and rapid way. The present study establishes an approach to quantify TAG species in soybean seeds utilizing an electrospray ionization tandem mass spectrometry with multiple neutral loss scans. Ten neutral loss scans were performed to detect the fatty acyl chains of TAG, including palmitic (P, 1650), linolenic (Ln, 1853), linoleic (L, 1852), oleic (O, 1851), stearic (S, 1850), eicosadienoic (2052), gadoleic (2051), arachidic (2050), erucic (2251), and behenic (2250). The abundance of ten fatty acyl chains at 46 TAG masses (mass-to-charge ratio, m/z) were determined after isotopic deconvolution and correction by adjustment factors at each TAG mass. The direct sample infusion and multiple internal standards correction allowed a rapid and accurate quantification of TAG species. Ninety-three TAG species were resolved and their levels were determined.The most abundant TAG species were LLL, OLL, LLLn, PLL, OLLn, OOL, POL, and SLL. Many new species were detected and quantified. As a result, this shotgun lipidomics approach should facilitate the study of TAG metabolism and genetic breeding of soybean seeds for desirable TAG content and composition.

  12. Comprehensive quantification of triacylglycerols in soybean seeds by electrospray ionization mass spectrometry with multiple neutral loss scans

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Maoyin; Butka, Emily; Wang, Xuemin

    2014-10-10

    Soybean seeds are an important source of vegetable oil and biomaterials. The content of individual triacylglycerol species (TAG) in soybean seeds is difficult to quantify in an accurate and rapid way. The present study establishes an approach to quantify TAG species in soybean seeds utilizing an electrospray ionization tandem mass spectrometry with multiple neutral loss scans. Ten neutral loss scans were performed to detect the fatty acyl chains of TAG, including palmitic (P, 1650), linolenic (Ln, 1853), linoleic (L, 1852), oleic (O, 1851), stearic (S, 1850), eicosadienoic (2052), gadoleic (2051), arachidic (2050), erucic (2251), and behenic (2250). The abundance ofmore »ten fatty acyl chains at 46 TAG masses (mass-to-charge ratio, m/z) were determined after isotopic deconvolution and correction by adjustment factors at each TAG mass. The direct sample infusion and multiple internal standards correction allowed a rapid and accurate quantification of TAG species. Ninety-three TAG species were resolved and their levels were determined.The most abundant TAG species were LLL, OLL, LLLn, PLL, OLLn, OOL, POL, and SLL. Many new species were detected and quantified. As a result, this shotgun lipidomics approach should facilitate the study of TAG metabolism and genetic breeding of soybean seeds for desirable TAG content and composition.« less

  13. Tile-Based Fisher-Ratio Software for Improved Feature Selection Analysis of Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry Data

    SciTech Connect (OSTI)

    Marney, Luke C.; Siegler, William C.; Parsons, Brendon A.; Hoggard, Jamin C.; Wright, Bob W.; Synovec, Robert E.

    2013-10-15

    Two-dimensional (2D) gas chromatography coupled with time-of-flight mass spectrometry (GC × GC – TOFMS) is a highly capable instrumental platform that produces complex and information-rich multi-dimensional chemical data. The complex data can be overwhelming, especially when many samples (of various sample classes) are analyzed with multiple injections for each sample. Thus, the data must be analyzed in such a way to extract the most meaningful information. The pixel-based and peak table-based algorithmic use of Fisher ratios has been used successfully in the past to reduce the multi-dimensional data down to those chemical compounds that are changing between classes relative to those that are not (i.e., chemical feature selection). We report on the initial development of a computationally fast novel tile-based Fisher-ratio software that addresses challenges due to 2D retention time misalignment without explicitly aligning the data, which is a problem for both pixel-based and peak table- based methods. Concurrently, the tile-based Fisher-ratio software maximizes the sensitivity contrast of true positives against a background of potential false positives and noise. To study this software, eight compounds, plus one internal standard, were spiked into diesel at various concentrations. The tile-based F-ratio software was able to discover all spiked analytes, within the complex diesel sample matrix with thousands of potential false positives, in each possible concentration comparison, even at the lowest absolute spiked analyte concentration ratio of 1.06.

  14. Probing Intra-versus Interchain Kinetic Preferences of L-Thr Acylation on Dimeric VibF with Mass Spectrometry

    E-Print Network [OSTI]

    Spectrometry Leslie M. Hicks,* Carl J. Balibar,y Christopher T. Walsh,y Neil L. Kelleher,* and Nathan J

  15. Qualitative and quantitative analysis of proteolytically digested glycoproteins by mass spectrometry

    E-Print Network [OSTI]

    Rebecchi, Kathryn

    2011-05-31

    of glycoproteins, and it is particularly useful in the detection of glycosylation present on proteins. Most glycoproteins are prepared for mass spectrometric analysis by performing a protease digestion, followed by either a separation by HPLC or some other...

  16. Organic aerosol components observed in Northern Hemispheric datasets from Aerosol Mass Spectrometry

    E-Print Network [OSTI]

    Kroll, Jesse

    In this study we compile and present results from the factor analysis of 43 Aerosol Mass Spectrometer (AMS) datasets (27 of the datasets are reanalyzed in this work). The components from all sites, when taken together, ...

  17. Determination of particulate lead using aerosol mass spectrometry: MILAGRO/MCMA-2006 observations

    E-Print Network [OSTI]

    Salcedo, D.

    We report the first measurements of particulate lead (Pb) from Aerodyne Aerosol Mass Spectrometers, which were deployed in and around Mexico City during the Megacity Initiative: Local and Global Research Observations ...

  18. Identification of volatile butyl rubber thermal-oxidative degradation products by cryofocusing gas chromatography/mass spectrometry (cryo-GC/MS).

    SciTech Connect (OSTI)

    Smith, Jonell Nicole; White, Michael Irvin; Bernstein, Robert; Hochrein, James Michael

    2013-02-01

    Chemical structure and physical properties of materials, such as polymers, can be altered as aging progresses, which may result in a material that is ineffective for its envisioned intent. Butyl rubber formulations, starting material, and additives were aged under thermal-oxidative conditions for up to 413 total days at up to 124 %C2%B0C. Samples included: two formulations developed at Kansas City Plant (KCP) (%236 and %2310), one commercially available formulation (%2321), Laxness bromobutyl 2030 starting material, and two additives (polyethylene AC-617 and Vanax MBM). The low-molecular weight volatile thermal-oxidative degradation products that collected in the headspace over the samples were preconcentrated, separated, and detected using cryofocusing gas chromatography mass spectrometry (cryo-GC/MS). The majority of identified degradation species were alkanes, alkenes, alcohols, ketones, and aldehydes. Observations for Butyl %2310 aged in an oxygen-18 enriched atmosphere (18O2) were used to verify when the source of oxygen in the applicable degradation products was from the gaseous environment rather than the polymeric mixture. For comparison purposes, Butyl %2310 was also aged under non-oxidative thermal conditions using an argon atmosphere.

  19. New mass spectrometry techniques for studying physical chemistry of atmospheric heterogeneous processes

    E-Print Network [OSTI]

    Nizkorodov, Sergey

    and chemical proper- ties of airborne particles, such as their ability to absorb and scatter solar radiation with the US Department of Energy. The US Government retains and the publisher, by accepting this article and outlook 162 Acknowledgements 163 References 164 1. Introduction Ambient particles are complex mixtures

  20. Stir bar sorptive extraction coupled to liquid chromatography-tandem mass spectrometry for the2 determination of pesticides in water samples: method validation and measurement uncertainty3

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    carry-over between consecutive extractions with the same stir21 bar. Pesticide quantification in water1 Title :1 Stir bar sorptive extraction coupled to liquid chromatography-tandem mass spectrometry for the2 determination of pesticides in water samples: method validation and measurement uncertainty3

  1. In-situ Sensing Using Mass Spectrometry and its Use for Run-To-Run Control on a W-CVD Cluster Tool

    E-Print Network [OSTI]

    Rubloff, Gary W.

    In-situ Sensing Using Mass Spectrometry and its Use for Run-To-Run Control on a W-CVD Cluster Tool , and E. Zafiriou2 1 Institute for Systems Research and Department of Materials and Nuclear Engineering 2 gases directly from the reactor of an ULVAC ERA-1000 cluster tool has been used for real time process

  2. Interface for the rapid analysis of liquid samples by accelerator mass spectrometry

    DOE Patents [OSTI]

    Turteltaub, Kenneth; Ognibene, Ted; Thomas, Avi; Daley, Paul F; Salazar Quintero, Gary A; Bench, Graham

    2014-02-04

    An interface for the analysis of liquid sample having carbon content by an accelerator mass spectrometer including a wire, defects on the wire, a system for moving the wire, a droplet maker for producing droplets of the liquid sample and placing the droplets of the liquid sample on the wire in the defects, a system that converts the carbon content of the droplets of the liquid sample to carbon dioxide gas in a helium stream, and a gas-accepting ion source connected to the accelerator mass spectrometer that receives the carbon dioxide gas of the sample in a helium stream and introduces the carbon dioxide gas of the sample into the accelerator mass spectrometer.

  3. Hydrothermal Liquefaction Oil and Hydrotreated Product from Pine Feedstock Characterized by Heteronuclear Two-Dimensional NMR Spectroscopy and FT-ICR Mass Spectrometry

    SciTech Connect (OSTI)

    Sudasinghe, Nilusha; Cort, John R.; Hallen, Richard T.; Olarte, Mariefel V.; Schmidt, Andrew J.; Schaub, Tanner

    2014-12-01

    Hydrothermal liquefaction (HTL) crude oil and hydrotreated product from pine tree farm waste (forest product residual, FPR) have been analyzed by direct infusion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) in both positive- and negative-ionization modes and high-resolution twodimensional heteronuclear 1H-13C NMR spectroscopy. FT-ICR MS resolves thousands of compounds in complex oils and provides unparalleled compositional details for individual molecules for identification of compound class (heteroatom content), type (number of rings plus double bonds to carbon or double bond equivalents (DBE) and carbon number (degree of alkylation). Heteronuclear 1H-13C NMR spectroscopy provides one-bond and multiple-bond correlations between pairs of 1H and 13C chemical shifts that are characteristic of different organic functional groups. Taken together this information provides a picture of the chemical composition of these oils. Pyrolysis crude oil product from pine wood was characterized for comparison. Generally, pyrolysis oil is comprised of a more diverse distribution of heteroatom classes with higher oxygen number relative to HTL oil as shown by both positive- and negative-ion ESI FT-ICR MS. A total of 300 N1, 594 O1 and 267 O2 compounds were observed as products of hydrotreatment. The relative abundance of N1O1, N1O2, N1O3, N2, N2O1, N2O2 and O3 compounds are reduced to different degrees after hydrotreatment and other higher heteroatom containing species (O4-O10, N1O4, N1O5 and N2O3) are completely removed by hydrotreatment.

  4. Toward Single-Cell Analysis by Plume Collimation in Laser Ablation Electrospray Ionization Mass Spectrometry

    E-Print Network [OSTI]

    Vertes, Akos

    is used to deliver laser energy to a sample in laser ablation electrospray ionization (LAESI) mass with the electrospray plume resulting in increased ionization efficiency, reduced limit of detection (by a factor of 13-cell level.4 New cell isolation methods, such as laser capture microdissection, are being developed

  5. Investigation on Gas-phase Structures of Biomolecules Using Ion Mobility-mass Spectrometry 

    E-Print Network [OSTI]

    Tao, Lei

    2011-08-08

    IM-MS is a 2-D technique which provides separations based on ion shape (ion-neutral collision cross-section, ?) and mass (m/z ratio). Ion structures can be deduced from the measured collision cross-section (?meas) by calculating the collision cross...

  6. Laser vaporization/ionization interface for coupling microscale separation techniques with mass spectrometry

    DOE Patents [OSTI]

    Yeung, E.S.; Chang, Y.C.

    1999-06-29

    The present invention provides a laser-induced vaporization and ionization interface for directly coupling microscale separation processes to a mass spectrometer. Vaporization and ionization of the separated analytes are facilitated by the addition of a light-absorbing component to the separation buffer or solvent. 8 figs.

  7. Principal ComponentAnalysisof Optical EmissionSpectroscopy and MassSpectrometry:Applicationto Reactive Ion Etch

    E-Print Network [OSTI]

    Shadmehr, Reza

    , Yorktown Heights, New York 10598 ABSTRACT We report on a simple technique that characterizes the effect of CHFJO2 plasma. This technique is sensitive to changes in chamber contamination levels (e.g., formation of each sensor. Projection of the mass spectrum on its principal components suggests a strong linear

  8. Chemical Analysis of Soot Using Thermal Desorption/Pyrolysis Gas Chromatography/Mass Spectrometry

    Broader source: Energy.gov [DOE]

    A new method of soot analysis using thermal/pyrolysis GS-MS has provided a faster, more efficient analytical method to understand the surface chemistry of the soot.

  9. Chemical Sensing and Sensor-based Metrology Using Mass Spectrometry in Multi-Component

    E-Print Network [OSTI]

    Rubloff, Gary W.

    6 BP Reactor exhaust Turbo pump 50 l/s QMS Ion gauge to drag stage 60µ orifice 30µ orifice300µ at low flow rates: · Industry standard ­ NOVELLUS, AMAT blanket W CVD ­ Blanket process at pressure

  10. Mass spectrometry-based methods for detection and differentiation of botulinum neurotoxins

    DOE Patents [OSTI]

    Schmidt, Jurgen G. (Los Alamos, NM); Boyer, Anne E. (Atlanta, GA); Kalb, Suzanne R. (Atlanta, GA); Moura, Hercules (Tucker, GA); Barr, John R. (Suwannee, GA); Woolfitt, Adrian R. (Atlanta, GA)

    2009-11-03

    The present invention is directed to a method for detecting the presence of clostridial neurotoxins in a sample by mixing a sample with a peptide that can serve as a substrate for proteolytic activity of a clostridial neurotoxin; and measuring for proteolytic activity of a clostridial neurotoxin by a mass spectroscopy technique. In one embodiment, the peptide can have an affinity tag attached at two or more sites.

  11. Characterization of Plasma Membrane Proteins from Ovarian Cancer Cells Using Mass Spectrometry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Springer, David L.; Auberry, Deanna L.; Ahram, Mamoun; Adkins, Joshua N.; Feldhaus, Jane M.; Wahl, Jon H.; Wunschel, David S.; Rodland, Karin D.

    2004-01-01

    To determine how the repertoire of plasma membrane proteins change with disease state, specifically related to cancer, several methods for preparation of plasma membrane proteins were evaluated. Cultured cells derived from stage IV ovarian tumors were grown to 90% confluence and harvested in buffer containing CHAPS detergent. This preparation was centrifuged at low speed to remove insoluble cellular debris resulting in a crude homogenate. Glycosylated proteins in the crude homogenate were selectively enriched using lectin affinity chromatography. The crude homogenate and the lectin purified sample were prepared for mass spectrometric evaluation. The general procedure for protein identification began with trypsinmore »digestion of protein fractions followed by separation by reversed phase liquid chromatography that was coupled directly to a conventional tandem mass spectrometer (i.e. LCQ ion trap). Mass and fragmentation data for the peptides were searched against a human proteome data base using the informatics program SEQUEST. Using this procedure 398 proteins were identified with high confidence, including receptors, membrane-associated ligands, proteases, phosphatases, as well as structural and adhesion proteins. Results indicate that lectin chromatography provides a select subset of proteins and that the number and quality of the identifications improve as does the confidence of the protein identifications for this subset. These results represent the first step in development of methods to separate and successfully identify plasma membrane proteins from advanced ovarian cancer cells. Further characterization of plasma membrane proteins will contribute to our understanding of the mechanisms underlying progression of this deadly disease and may lead to new targeted interventions as well as new biomarkers for diagnosis.« less

  12. Characterization of Plasma Membrane Proteins from Ovarian Cancer Cells Using Mass Spectrometry

    SciTech Connect (OSTI)

    Springer, David L.; Auberry, Deanna L.; Ahram, Mamoun; Adkins, Joshua N.; Feldhaus, Jane M.; Wahl, Jon H.; Wunsch, David M.; Rodland, Karin D.

    2003-01-01

    To determine how the repertoire of plasma membrane proteins change with disease state, specifically related to cancer, several methods for preparation of plasma membrane proteins were evaluated. Cultured cells derived from stage IV ovarian tumors were grown to 90% confluence and harvested in buffer containing CHAPS detergent. This preparation was centrifuged at low speed to remove insoluble cellular debris resulting in a crude homogenate. Glycosylated proteins in the crude homogenate were selectively enriched using lectin affinity chromatography. The crude homogenate and the lectin purified sample were prepared for mass spectrometric evaluation. The general procedure for protein identification began with trypsin digestion of protein fractions followed by separation by reversed phase liquid chromatography that was coupled directly to a conventional tandem mass spectrometer (i.e. LCQ ion trap). Mass and fragmentation data for the peptides were searched against a human proteome data base using the informatics program SEQUEST. Using this procedure 398 proteins were identified with high confidence, including receptors, membrane-associated ligands, proteases, phosphatases, as well as structural and adhesion proteins. Results indicate that lectin chromatography provides a select subset of proteins and that the number and quality of the identifications improve as does the confidence of the protein identifications for this subset. These results represent the first step in development of methods to separate and successfully identify plasma membrane proteins from advanced ovarian cancer cells. Further characterization of plasma membrane proteins will contribute to our understanding of the mechanisms underlying progression of this deadly disease and may lead to new targeted interventions as well as new biomarkers for diagnosis.

  13. Accelerator Mass Spectrometry | U.S. DOE Office of Science (SC)

    Office of Science (SC) Website

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorkingLosThe 26thIWalter H.4Office ofViable2 LaboratoryAccelerator Mass

  14. Kinetics of laser-pulse vaporization of uranium carbide by mass spectrometry. [LMFBR

    SciTech Connect (OSTI)

    Tehranian, F.

    1983-06-01

    The kinetics of uranium carbide vaporization in the temperature range 3000 K to 5200 K was studied using a Nd-glass laser with peak power densities from 1.6 x 10/sup 5/ to 4.0 x 10/sup 5/ watts/cm/sup 2/. The vapor species U, UC/sub 2/, C/sub 1/ and C/sub 3/ were detected and analyzed by a quadrupole mass spectrometer. From the mass spectrometer signals number densities of the various species in the ionizer were obtained as functions of time. The surface of the irradiated uranium carbide was examined by scanning electron microscope and the depth profile of the crater was obtained. In order to aid analysis of the data, the heat conduction and species diffusion equations for the solid (or liquid) were solved numerically by a computer code to obtain the temperature and composition transients during laser heating. A sensitivity analysis was used to study the effect of uncertainties in the input parameters on the computed surface temperatures.

  15. Extending the Capabilities of Single Particle Mass Spectrometry: II. Measurements of Aerosol Particle Density without DMA

    SciTech Connect (OSTI)

    Vaden, Timothy D.; Imre, D.; Beranek, Josef; Zelenyuk, Alla

    2011-01-04

    Particle density is an important and useful property that is difficult to measure because it usually 5 requires separate instruments to measure two particle attributes. As density measurements are 6 often performed on size-classified particles, they are hampered by low particle numbers, and 7 hence poor temporal resolution. We present here a new method for measuring particle densities 8 using our single particle mass spectrometer, SPLAT. This method takes advantage of the fact 9 that the detection efficiency in our single particle mass spectrometer drops off very rapidly as the 10 particle size decreases below ~125 nm creating a distinct sharp feature on the small particle side 11 of the vacuum aerodynamic size distribution. Thus, the two quantities needed to determine 12 particle density, the particle diameter and vacuum aerodynamic diameter, are known. We first 13 test this method on particles of known composition and find that the densities it yields are 14 sufficiently accurate. We then apply the method to obtain the densities of particles that were 15 characterized during an airborne field campaign. In addition, we show that the distinctive 16 features of the vacuum aerodynamic size distribution can be used to characterize the instrument 17 detection efficiency as a function of particle size. In general, the method presented here reduces 18 complexity and yields information with high temporal resolution while the instrument is 19 collecting routine data on particle size and composition.

  16. Laser-ablation sampling for inductively coupled plasma distance-of-flight mass spectrometry

    SciTech Connect (OSTI)

    Gundlach-Graham, Alexander W.; Dennis, Elise; Ray, Steven J.; Enke, Christie G.; Barinaga, Charles J.; Koppenaal, David W.; Hieftje, Gary M.

    2015-01-01

    An inductively coupled plasma distance-of-flight mass spectrometer (ICP-DOFMS) has been coupled with laser-ablation (LA) sample introduction for the elemental analysis of solids. ICP-DOFMS is well suited for the analysis of laser-generated aerosols because it offers both high-speed mass analysis and simultaneous multi-elemental detection. Here, we evaluate the analytical performance of the LA-ICP-DOFMS instrument, equipped with a microchannel plate-based imaging detector, for the measurement of steady-state LA signals, as well as transient signals produced from single LA events. Steady-state detection limits are 1 mg g1, and absolute single-pulse LA detection limits are 200 fg for uranium; the system is shown capable of performing time-resolved single-pulse LA analysis. By leveraging the benefits of simultaneous multi-elemental detection, we also attain a good shot-to-shot reproducibility of 6% relative standard deviation (RSD) and isotope-ratio precision of 0.3% RSD with a 10 s integration time.

  17. Dilution-Free Analysis from Picoliter Droplets by Nano-Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Kelly, Ryan T.; Page, Jason S.; Marginean, Ioan; Tang, Keqi; Smith, Richard D.

    2009-09-01

    The expanding role of microfluidics for chemical and biochemical analysis is due to factors including the favorable scaling of separation performance with reduced channel dimensions,[1] flexibility afforded by computer-aided device design, and the ability to integrate multiple sample handling and analysis steps into a single platform.[2] Such devices enable smaller liquid volumes and sample sizes to be handled than can be achieved on the benchtop, where sub-microliter volumes are difficult to work with and where sample losses to the surfaces of multiple reaction vessels become prohibitive. A particularly attractive microfluidic platform for sample-limited analyses employs aqueous droplets or plugs encapsulated by an immiscible oil.[3,4] Each droplet serves as a discrete compartment or reaction chamber enabling, e.g., high throughput screening[5,6] and kinetic studies[7-9] of femto- to nanoliter samples, as well as the encapsulation[10-12] and lysis[10] of individual cells with limited dilution of the cellular contents

  18. Determination of total chlorine and bromine in solid wastes by sintering and inductively coupled plasma-sector field mass spectrometry

    SciTech Connect (OSTI)

    Osterlund, Helene Rodushkin, Ilia; Ylinenjaervi, Karin; Baxter, Douglas C.

    2009-04-15

    A sample preparation method based on sintering, followed by analysis by inductively coupled plasma-sector field mass spectrometry (ICP-SFMS) for the simultaneous determination of chloride and bromide in diverse and mixed solid wastes, has been evaluated. Samples and reference materials of known composition were mixed with a sintering agent containing Na{sub 2}CO{sub 3} and ZnO and placed in an oven at 560 deg. C for 1 h. After cooling, the residues were leached with water prior to a cation-exchange assisted clean-up. Alternatively, a simple microwave-assisted digestion using only nitric acid was applied for comparison. Thereafter the samples were prepared for quantitative analysis by ICP-SFMS. The sintering method was evaluated by analysis of certified reference materials (CRMs) and by comparison with US EPA Method 5050 and ion chromatography with good agreement. Median RSDs for the sintering method were determined to 10% for both chlorine and bromine, and median recovery to 96% and 97%, respectively. Limits of detection (LODs) were 200 mg/kg for chlorine and 20 mg/kg for bromine. It was concluded that the sintering method is suitable for chlorine and bromine determination in several matrices like sewage sludge, plastics, and edible waste, as well as for waste mixtures. The sintering method was also applied for determination of other elements present in anionic forms, such as sulfur, arsenic, selenium and iodine.

  19. Standard test method for determination of impurities in nuclear grade uranium compounds by inductively coupled plasma mass spectrometry

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 This test method covers the determination of 67 elements in uranium dioxide samples and nuclear grade uranium compounds and solutions without matrix separation by inductively coupled plasma mass spectrometry (ICP-MS). The elements are listed in Table 1. These elements can also be determined in uranyl nitrate hexahydrate (UNH), uranium hexafluoride (UF6), triuranium octoxide (U3O8) and uranium trioxide (UO3) if these compounds are treated and converted to the same uranium concentration solution. 1.2 The elements boron, sodium, silicon, phosphorus, potassium, calcium and iron can be determined using different techniques. The analyst's instrumentation will determine which procedure is chosen for the analysis. 1.3 The test method for technetium-99 is given in Annex A1. 1.4 The values stated in SI units are to be regarded as standard. 1.5 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish ...

  20. A Rational Approach for Discovering and Validating Cancer Markers in Very Small Samples Using Mass Spectrometry and ELISA Microarrays

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zangar, Richard C.; Varnum, Susan M.; Covington, Chandice Y.; Smith, Richard D.

    2004-01-01

    Identifying useful markers of cancer can be problematic due to limited amounts of sample. Some samples such as nipple aspirate fluid (NAF) or early-stage tumors are inherently small. Other samples such as serum are collected in larger volumes but archives of these samples are very valuable and only small amounts of each sample may be available for a single study. Also, given the diverse nature of cancer and the inherent variability in individual protein levels, it seems likely that the best approach to screen for cancer will be to determine the profile of a battery of proteins. As a result,more »a major challenge in identifying protein markers of disease is the ability to screen many proteins using very small amounts of sample. In this review, we outline some technological advances in proteomics that greatly advance this capability. Specifically, we propose a strategy for identifying markers of breast cancer in NAF that utilizes mass spectrometry (MS) to simultaneously screen hundreds or thousands of proteins in each sample. The best potential markers identified by the MS analysis can then be extensively characterized using an ELISA microarray assay. Because the microarray analysis is quantitative and large numbers of samples can be efficiently analyzed, this approach offers the ability to rapidly assess a battery of selected proteins in a manner that is directly relevant to traditional clinical assays.« less

  1. Recommendations for mass spectrometry data quality metrics for open access data(corollary to the Amsterdam principles)

    SciTech Connect (OSTI)

    Kingsinger, Christopher R.; Apffel, James; Baker, Mark S.; Bian, Xiaopeng; Borchers, Christoph H.; Bradshaw, Ralph A.; Brusniak, Mi-Youn; Chan, Daniel W.; Deutsch, Eric W.; Domon, Bruno; Gorman, Jeff; Grimm, Rudolf; Hancock, William S.; Hermjakob, Henning; Horn, David; Hunter, Christie; Kolar, Patrik; Kraus, Hans-Joachim; Langen, Hanno; Linding, Rune; Moritz, Robert L.; Omenn, Gilbert S.; Orlando, Ron; Pandey, Akhilesh; Ping, Peipei; Rahbar, Amir; Rivers, Robert; Seymour, Sean L.; Simpson, Richard J.; Slotta, Douglas; Smith, Richard D.; Stein, Stephen E.; Tabb, David L.; Tagle, Danilo; Yates, John R.; Rodriguez, Henry

    2011-12-01

    Policies supporting the rapid and open sharing of proteomic data are being implemented by the leading journals in the field. The proteomics community is taking steps to ensure that data are made publicly accessible and are of high quality, a challenging task that requires the development and deployment of methods for measuring and documenting data quality metrics. On September 18, 2010, the U.S. National Cancer Institute (NCI) convened the 'International Workshop on Proteomic Data Quality Metrics' in Sydney, Australia, to identify and address issues facing the development and use of such methods for open access proteomics data. The stakeholders at the workshop enumerated the key principles underlying a framework for data quality assessment in mass spectrometry data that will meet the needs of the search community, journals, funding agencies, and data repositories. Attendees discussed and agreed upon two primary needs for the wide use of quality metrics: (i)an evolving list of comprehensive quality metrics and (ii)standards accompanied by software analytics. Attendees stressed the importance of increased education and training programs to promote reliable protocols in proteomics. This workshop report explores the historic precedents, key discussions, and necessary next steps to enhance the quality of open access data. By agreement, this article is published simultaneously in Proteomics, Proteomics Clinical Applications, Journal of Proteome Research, and Molecular and Cellular Proteomics, as a public service to the research community.The peer review process was a coordinated effort conducted by a panel of referees selected by the journals.

  2. Detection of high molecular weight organic tracers in vegetation smoke samples by high-temperature gas chromatography-mass spectrometry

    SciTech Connect (OSTI)

    Elias, V.O.; Simoneit, B.R.T. ); Pereira, A.S.; Cardoso, J.N. ); Cabral, J.A. )

    1999-07-15

    High-temperature high-resolution gas chromatography (HTGC) is an established technique for the separation of complex mixtures of high molecular weight (HMW) compounds which do not elute when analyzed on conventional GC columns. The combination of this technique with mass spectrometry is not so common and application to aerosols is novel. The HTGC and HTGC-MS analyses of smoke samples taken by particle filtration from combustion of different species of plants provided the characterization of various classes of HMW compounds reported to occur for the first time in emissions from biomass burning. Among these components are a series of wax esters with up to 58 carbon numbers, aliphatic hydrocarbons, triglycerides, long chain methyl ketones, alkanols and a series of triterpenyl fatty acid esters which have been characterized as novel natural products. Long chain fatty acids with more than 32 carbon numbers are not present in the smoke samples analyzed. The HMW compounds in smoke samples from the burning of plants from Amazonia indicate the input of directly volatilized natural products in the original plants during their combustion. However, the major organic compounds extracted from smoke consist of a series of lower molecular weight polar components, which are not natural products but the result of the thermal breakdown of cellulose and lignin. In contrast, the HMW natural products may be suitable tracers for specific sources of vegetation combustion because they are emitted as particles without thermal alternation in the smoke and can thus be related directly to the original plant material.

  3. Comparison of the effects in the rock mass of large-scale chemical...

    Office of Scientific and Technical Information (OSTI)

    Comparison of the effects in the rock mass of large-scale chemical and nuclear explosions. Final technical report, June 9, 1994--October 9, 1994 Citation Details In-Document Search...

  4. "MS-Patch-Clamp" or the Possibility of Mass Spectrometry Hybridization with Patch-Clamp Setups for Single Cell Metabolomics and Channelomics

    E-Print Network [OSTI]

    O. V. Gradov; M. A. Gradova

    2015-11-22

    In this projecting work we propose a mass spectrometric patch-clamp equipment with the capillary performing both a local potential registration at the cell membrane and the analyte suction simultaneously. This paper provides a current literature analysis comparing the possibilities of the novel approach proposed with the known methods, such as scanning patch-clamp, scanning ion conductance microscopy, patch clamp based on scanning probe microscopy technology, quantitative subcellular secondary ion mass spectrometry or "ion microscopy", live single-cell mass spectrometry, in situ cell-by-cell imaging, single-cell video-mass spectrometry, etc. We also consider the ways to improve the informativeness of these methods and particularly emphasize the trend at the increasing of the analysis complexity. We propose here the way to improve the efficiency of the cell trapping to the capillary during MS-path-clamp, as well as to provide laser surface ionization using laser trapping and tweezing of cells with the laser beam transmitted through the capillary as a waveguide. It is also possible to combine the above system with the microcolumn separation system or capillary electrophoresis as an optional direction of further development of the complex of analytical techniques emerging from the MS variation of patch-clamp.

  5. Investigations into the origins of polyatomic ions in inductively coupled plasma-mass spectrometry

    SciTech Connect (OSTI)

    McIntyre, Sally M.

    2010-05-16

    An inductively coupled plasma-mass spectrometer (ICP-MS) is an elemental analytical instrument capable of determining nearly all elements in the periodic table at limits of detection in the parts per quadrillion and with a linear analytical range over 8-10 orders of magnitude. Three concentric quartz tubes make up the plasma torch. Argon gas is spiraled through the outer tube and generates the plasma powered by a looped load coil operating at 27.1 or 40.6 MHz. The argon flow of the middle channel is used to keep the plasma above the innermost tube through which solid or aqueous sample is carried in a third argon stream. A sample is progressively desolvated, atomized and ionized. The torch is operated at atmospheric pressure. To reach the reduced pressures of mass spectrometers, ions are extracted through a series of two, approximately one millimeter wide, circular apertures set in water cooled metal cones. The space between the cones is evacuated to approximately one torr. The space behind the second cone is pumped down to, or near to, the pressure needed for the mass spectrometer (MS). The first cone, called the sampler, is placed directly in the plasma plume and its position is adjusted to the point where atomic ions are most abundant. The hot plasma gas expands through the sampler orifice and in this expansion is placed the second cone, called the skimmer. After the skimmer traditional MS designs are employed, i.e. quadrupoles, magnetic sectors, time-of-flight. ICP-MS is the leading trace element analysis technique. One of its weaknesses are polyatomic ions. This dissertation has added to the fundamental understanding of some of these polyatomic ions, their origins and behavior. Although mainly continuing the work of others, certain novel approaches have been introduced here. Chapter 2 includes the first reported efforts to include high temperature corrections to the partition functions of the polyatomic ions in ICP-MS. This and other objections to preceeding papers in this area were addressed. Errors in the measured T{sub gas} values were found for given errors in the experimental and spectroscopic values. The ionization energy of the neutral polyatomic ion was included in calculations to prove the validity of ignoring more complicated equilibria. Work was begun on the question of agreement between kinetics of the plasma and interface and the increase and depletion seen in certain polyatomic ions. This dissertation was also the first to report day to day ranges for T{sub gas} values and to use a statistical test to compare different operating conditions. This will help guide comparisons of previous and future work. Chapter 4 was the first attempt to include the excited electronic state 2 in the partition function of ArO{sup +} as well as the first to address the different dissociation products of the ground and first electronic levels of ArO{sup +}. Chapter 5 reports an interesting source of memory in ICP-MS that could affect mathematical corrections for polyatomic ions. For future work on these topics I suggest the following experiments and investigations. Clearly not an extensive list, they are instead the first topics curiosity brings to mind. (1) Measurement of T{sub gas} values when using the flow injection technique of Appendix B. It was believed that there was a fundamental difference in the plasma when the auto-sampler was used versus a continuous injection. Is this reflected in T{sub gas} values? (2) The work of Chapter 3 can be expanded and supplemented with more trials, new cone materials (i.e. copper, stainless steel) and more cone geometries. Some of this equipment is already present in the laboratory, others could be purchased or made. (3) T{sub gas} values from Chapter 3 could be correlated with instrument pressures during the experiment. Pressures after the skimmer cone were recorded for many days but have yet to be collated with the measured T{sub gas} values. (4) The work in Chapter 5 could be expanded to include more metals. Does the curious correlation between measured T{sub gas} and element boili

  6. Rapid and sensitive gas chromatography ion-trap mass spectrometry method for the determination of tobacco specific N-nitrosamines in secondhand smoke

    SciTech Connect (OSTI)

    SLEIMAN, Mohamad; MADDALENA, Randy L.; GUNDEL, Lara A.; DESTAILLATS, Hugo

    2009-07-01

    Tobacco-specific nitrosamines (TSNAs) are some of the most potent carcinogens in tobacco and cigarette smoke. Accurate quantification of these chemicals is needed to help assess public health risks. We developed and validated a specific and sensitive method to measure four TSNAs in both the gas- and particle-phase of secondhand smoke (SHS) using gas chromatography and ion-trap tandem mass spectrometry,. A smoking machine in an 18-m3 room-sized chamber generated relevant concentrations of SHS that were actively sampled on Teflon coated fiber glass (TCFG) filters, and passively sampled on cellulose substrates. A simple solid-liquid extraction protocol using methanol as solvent was successfully applied to both filters with high recoveries ranging from 85 to 115percent. Tandem MS parameters were optimized to obtain the best sensitivity in terms of signal to-noise ratio (S/N) for the target compounds. For each TSNA, the major fragmentation pathways as well as ion structures were elucidated and compared with previously published data. The method showed excellent performances with a linear dynamic range between 2 and 1000 ng mL-1, low detection limits (S/N> 3) of 30-300 pg.ml-1 and precision with experimental errors below 10percent for all compounds. Moreover, no interfering peaks were observed indicating a high selectivity of MS/MS without the need for a sample clean up step. The sampling and analysis method provides a sensitive and accurate tool to detect and quantify traces of TSNA in SHS polluted indoor environments.

  7. Standard test method for isotopic analysis of hydrolyzed uranium hexafluoride and uranyl nitrate solutions by thermal ionization mass spectrometry

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2005-01-01

    1.1 This method applies to the determination of isotopic composition in hydrolyzed nuclear grade uranium hexafluoride. It covers isotopic abundance of 235U between 0.1 and 5.0 % mass fraction, abundance of 234U between 0.0055 and 0.05 % mass fraction, and abundance of 236U between 0.0003 and 0.5 % mass fraction. This test method may be applicable to other isotopic abundance providing that corresponding standards are available. 1.2 This test method can apply to uranyl nitrate solutions. This can be achieved either by transforming the uranyl nitrate solution to a uranyl fluoride solution prior to the deposition on the filaments or directly by depositing the uranyl nitrate solution on the filaments. In the latter case, a calibration with uranyl nitrate standards must be performed. 1.3 This test method can also apply to other nuclear grade matrices (for example, uranium oxides) by providing a chemical transformation to uranyl fluoride or uranyl nitrate solution. 1.4 This standard does not purport to address al...

  8. Investigating the Synthesis of Ligated Metal Clusters in Solution Using a Flow Reactor and Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Olivares, Astrid M.; Laskin, Julia; Johnson, Grant E.

    2014-09-18

    The scalable synthesis of subnanometer metal clusters containing an exact number of atoms is of interest due to the highly size-dependent catalytic, electronic and optical properties of these species. While significant research has been conducted on the batch preparation of clusters through reduction synthesis in solution, the processes of metal complex reduction as well as cluster nucleation, growth and post-reduction etching are still not well understood. Herein, we demonstrate a temperature-controlled flow reactor for studying cluster formation in solution at well-defined conditions. Employing this technique methanol solutions of a chloro(triphenylphosphine)gold precursor, 1,4-bis(diphenylphosphino)butane capping ligand and borane-tert-butylamine reducing agent were combined in a mixing tee and introduced into a heated capillary with an adjustable length. In this manner, the temperature dependence of the relative abundance of different ionic reactants, intermediates and products synthesized in real time was characterized using online mass spectrometry. A wide distribution of doubly and triply charged cationic gold clusters was observed as well as smaller singly charged metal-ligand complexes. The results demonstrate that temperature plays a crucial role in determining the relative population of cationic gold clusters and, in general, that higher temperature promotes the formation of doubly charged clusters and singly charged metal-ligand complexes while hindering the growth of triply charged clusters. Moreover, the distribution of clusters observed at elevated temperatures is found to be consistent with that obtained at longer reaction times at room temperature, thereby demonstrating that heating may be used to access cluster distributions characteristic of different stages of reduction synthesis in solution.

  9. Gas-phase and Solution-phase Peptide Conformations Studied by Ion Mobility-mass Spectrometry and Molecular Dynamics Simulations 

    E-Print Network [OSTI]

    Chen, Liuxi

    2012-10-19

    Ion mobility spectrometry (IMS) separates ions on the basis of ion-neutral collision cross-sections (CCS, [omega]), which are determined by the geometry or conformation of the ions. The size-based IM separation can be ...

  10. Standard test methods for chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade aluminum oxide and aluminum oxide-boron carbide composite pellets

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    1994-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade aluminum oxide and aluminum oxide-boron carbide composite pellets to determine compliance with specifications. 1.2 The analytical procedures appear in the following order: Sections Boron by Titrimetry 7 to 13 Separation of Boron for Mass Spectrometry 14 to 19 Isotopic Composition by Mass Spectrometry 20 to 23 Separation of Halides by Pyrohydrolysis 24 to 27 Fluoride by Ion-Selective Electrode 28 to 30 Chloride, Bromide, and Iodide by Amperometric Microtitrimetry 31 to 33 Trace Elements by Emission Spectroscopy 34 to 46 1.3 The values stated in SI units are to be regarded as the standard. 1.4 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use. (F...

  11. Investigation of the effect of intra-molecular interactions on the gas-phase conformation of peptides as probed by ion mobility-mass spectrometry, gas-phase hydrogen/deuterium exchange, and molecular mechanics 

    E-Print Network [OSTI]

    Sawyer, Holly Ann

    2006-04-12

    Ion mobility-mass spectrometry (IM-MS), gas-phase hydrogen/deuterium (H/D) exchange ion molecule reactions and molecular modeling provide complimentary information and are used here for the characterization of peptide ion structure, including fine...

  12. BIOLOGICAL ANALYSIS Mass Spectrometry

    E-Print Network [OSTI]

    Painter, Kevin

    Transmission Suite Vertical Transmission Suite Materials Testing Lab Materials Research Lab Wet Lab Concrete and switching surges 800kV DC insulation and breakdown tests 300kV AC testing 300 kV Partial discharge detector, 4", 8" & 16" Photometer Ultra Pure water processor Deposition e-beam evaporator Nickel DC plating

  13. Characterization of human expired breath by solid phase microextraction and analysis using gas chromatography-mass spectrometry and differential mobility spectrometry

    E-Print Network [OSTI]

    Merrick, William (William F. W.)

    2005-01-01

    Breath analysis has potential to become a new medical diagnostic modality. In this thesis, a method for the analysis of human expired breath was developed using gas chromatography-mass spectroscopy. It was subsequently ...

  14. Accelerator mass spectrometry facility at the University of Washington: current status, and an application to the /sup 14/C profile of a tree ring

    SciTech Connect (OSTI)

    Farwell, G.W.; Grootes, P.M.; Leach, D.D.; Schmidt, F.H.

    1984-01-01

    The University of Washington Model FN Tandem accelerator (1) is used for Accelerator Mass Spectrometry (AMS) of /sup 10/Be and /sup 14/C. This paper describes our basic system, our methods for rare-isotope normalization, final ion detection, and sample preparation, and the general problem of adapting an existing accelerator to meet the stringent stability requirements of precision AMS measurements while retaining human and technical compatibility with other users and uses of the accelerator. Recent preliminary data obtained on /sup 14/C in thin sequential sections of a single Sitka spruce tree ring (1963) are presented.

  15. Phase Diagram of Dynamical Twisted Mass Wilson Fermions at Finite Isospin Chemical Potential

    E-Print Network [OSTI]

    Janssen, Oliver; Splittorff, K; Verbaarschot, Jacobus J M; Zafeiropoulos, Savvas

    2015-01-01

    We consider the phase diagram of twisted mass Wilson fermions of two-flavor QCD in the parameter space of the quark mass, the isospin chemical potential, the twist angle and the lattice spacing. This work extends earlier studies in the continuum and those at zero chemical potential. We evaluate the phase diagram as well as the spectrum of the (pseudo-)Goldstone bosons using the chiral Lagrangian for twisted mass Wilson fermions at non-zero isospin chemical potential. The phases are obtained from a mean field analysis. At zero twist angle we find that already an infinitesimal isospin chemical potential destroys the Aoki phase. The reason is that in this phase we have massless Goldstone bosons with a non-zero isospin charge. At finite twist angle only two different phases are present, one phase which is continuously connected to the Bose condensed phase at non-zero chemical potential and another phase which is continuously connected to the normal phase. For either zero or maximal twist the phase diagram is more...

  16. Electron impact and chemical ionization mass spectral analysis of a volatile uranyl derivative

    SciTech Connect (OSTI)

    Reutter, D.J.; Hardy, D.R.

    1981-01-01

    Quadrupole mass spectral analysis of the volatile uranium ligand complex bis (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato) dioxouranium-di-n-butyl sulfoxide is described utilizing electron impact (EI) and methane chemical ionization (CI) ion sources. All major ions are tentatively identified and the potential usefulness of this complex for determining uranium isotope /sup 235/U//sup 238/U abundance is demonstrated.

  17. Improvement in Thermal-Ionization Mass Spectrometry (TIMS) using Total Flash Evaporation (TFE) method for lanthanides isotope ratio measurements in transmutation targets

    SciTech Connect (OSTI)

    Mialle, S.; Gourgiotis, A.; Aubert, M.; Stadelmann, G.; Gautier, C.; Isnard, H.

    2011-07-01

    The experiments involved in the PHENIX french nuclear reactor to obtain precise and accurate data on the total capture cross sections of the heavy isotopes and fission products require isotopic ratios measurements with uncertainty of a few per mil. These accurate isotopic ratio measurements are performed with mass spectrometer equipped with multi-collector system. The major difficulty for the analyses of these actinides and fission products is the low quantity of the initial powder enclosed in steel container (3 to 5 mg) and the very low quantities of products formed (several {mu}g) after irradiation. Specific analytical developments are performed by Thermal Ionization Mass Spectrometry (TIMS) to be able to analyse several nanograms of elements with this technique. A specific method of acquisition named Total Flash Evaporation was adapted in this study in the case of lanthanide measurements for quantity deposited on the filament in the order of 2 ng and applied on irradiated fuel. To validate the analytical approach and discuss about the accuracy of the data, the isotopic ratios obtained by TIMS are compared with other mass spectrometric techniques such as Multiple-Collector Inductively Coupled Plasma Mass Spectrometer (MC-ICPMS). (authors)

  18. Laser ablation-inductively coupled plasma-mass spectrometry: Examinations of the origins of polyatomic ions and advances in the sampling of particulates

    SciTech Connect (OSTI)

    Witte, Travis

    2011-11-30

    This dissertation provides a general introduction to Inductively coupled plasma-mass spectrometry (ICP-MS) and laser ablation (LA) sampling, with an examination of analytical challenges in the employment of this technique. It discusses the origin of metal oxide ions (MO+) in LA-ICP-MS, as well as the effect of introducing helium and nitrogen to the aerosol gas flow on the formation of these polyatomic interferences. It extends the study of polyatomic ions in LA-ICP-MS to metal argide (MAr+) species, an additional source of possible significant interferences in the spectrum. It describes the application of fs-LA-ICP-MS to the determination of uranium isotope ratios in particulate samples.

  19. Determination of parts-per-billion concentrations of dioxane in water and soil by purge and trap gas chromatography/mass spectrometry or charcoal tube enrichment gas chromatography

    SciTech Connect (OSTI)

    Epstein, P.S.; Mauer, T.; Wagner, M.; Chase, S.; Giles, B.

    1987-08-01

    Two methods for the determination of 1,4-dioxane in water have been studied. The first method is a heated purge and trap gas chromatography/mass spectrometry system following salting out with sodium sulfate. The second method is an adsorption on coconut-shell charcoal and solvent desorption with carbon disulfide/methanol followed by analysis of the desorbate by gas chromatography with flame ionization detection. The first method is also successful for the determination of 1,4-dioxane in solids and sediments. The second method is shown to be successful for 2-butanone, 4-methyl-2-pentanone, and butoxyethanol in water. The two methods are compared by analyzing 15 samples by both methods and achieving similar results.

  20. Ion mass spectrometry investigations of the discharge during reactive high power pulsed and direct current magnetron sputtering of carbon in Ar and Ar/N{sub 2}

    SciTech Connect (OSTI)

    Schmidt, S.; Greczynski, G.; Jensen, J.; Hultman, L.; Czigany, Zs.

    2012-07-01

    Ion mass spectrometry was used to investigate discharges formed during high power impulse magnetron sputtering (HiPIMS) and direct current magnetron sputtering (DCMS) of a graphite target in Ar and Ar/N{sub 2} ambient. Ion energy distribution functions (IEDFs) were recorded in time-averaged and time-resolved mode for Ar{sup +}, C{sup +}, N{sub 2}{sup +}, N{sup +}, and C{sub x}N{sub y}{sup +} ions. An increase of N{sub 2} in the sputter gas (keeping the deposition pressure, pulse width, pulse frequency, and pulse energy constant) results for the HiPIMS discharge in a significant increase in C{sup +}, N{sup +}, and CN{sup +} ion energies. Ar{sup +}, N{sub 2}{sup +}, and C{sub 2}N{sup +} ion energies, in turn, did not considerably vary with the changes in working gas composition. The HiPIMS process showed higher ion energies and fluxes, particularly for C{sup +} ions, compared to DCMS. The time evolution of the plasma species was analyzed for HiPIMS and revealed the sequential arrival of working gas ions, ions ejected from the target, and later during the pulse-on time molecular ions, in particular CN{sup +} and C{sub 2}N{sup +}. The formation of fullerene-like structured CN{sub x} thin films for both modes of magnetron sputtering is explained by ion mass-spectrometry results and demonstrated by transmission electron microscopy as well as diffraction.

  1. Enzymatic Digestion in Aqueous-Organic Solvents: A Mass Spectrometry-Based Approach in Monitoring Protein Conformation Changes 

    E-Print Network [OSTI]

    Tuvilla, Mavreen Rose

    2013-05-08

    -organic solvent systems. The technique involved trypsin digestion and generation of peptide mass maps. For cytochrome c, the experiments were done with ethanol, methanol and acetonitrile to gain insights on naturation and denaturation. An apparent solvent effect...

  2. Standard test methods for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade plutonium metal

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2004-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade plutonium metal to determine compliance with specifications.

  3. Standard test methods for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of uranium hexafluoride

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2011-01-01

    1.1 These test methods cover procedures for subsampling and for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of uranium hexafluoride UF6. Most of these test methods are in routine use to determine conformance to UF6 specifications in the Enrichment and Conversion Facilities. 1.2 The analytical procedures in this document appear in the following order: Note 1—Subcommittee C26.05 will confer with C26.02 concerning the renumbered section in Test Methods C761 to determine how concerns with renumbering these sections, as analytical methods are replaced with stand-alone analytical methods, are best addressed in subsequent publications. Sections Subsampling of Uranium Hexafluoride 7 - 10 Gravimetric Determination of Uranium 11 - 19 Titrimetric Determination of Uranium 20 Preparation of High-Purity U3O 8 21 Isotopic Analysis 22 Isotopic Analysis by Double-Standard Mass-Spectrometer Method 23 - 29 Determination of Hydrocarbons, Chlorocarbons, and Partially Substitut...

  4. Laser ablation and ionisation by laser plasma radiation in the atmospheric-pressure mass spectrometry of organic compounds

    SciTech Connect (OSTI)

    Pento, A V; Nikiforov, S M; Simanovsky, Ya O; Grechnikov, A A; Alimpiev, S S

    2013-01-31

    A new method was developed for the mass spectrometric analysis of organic and bioorganic compounds, which involves laser ablation with the ionisation of its products by laser-plasma radiation and enables analysing gaseous, liquid, and solid substances at atmospheric pressure without sample preparation. The capabilities of this method were demonstrated by the examples of fast pharmaceutical composition screening, real-time atmosphere composition analysis, and construction of the mass spectrometric images of organic compound distributions in biological materials. (interaction of laser radiation with matter)

  5. Analysis on the Go: Quantitation of Drugs of Abuse in Dried Urine with Digital Microfluidics and Miniature Mass Spectrometry

    E-Print Network [OSTI]

    Zandstra, Peter W.

    Analysis on the Go: Quantitation of Drugs of Abuse in Dried Urine with Digital Microfluidics the development of a method coupling microfluidics and a miniature mass spectrometer, applied to quantitation of drugs of abuse in urine. A custom digital microfluidic system was designed to deliver droplets

  6. Intracellular Water Exchange for Measuring the Dry Mass, Water Mass and Changes in Chemical Composition of Living Cells

    E-Print Network [OSTI]

    Cermak, Nathan

    We present a method for direct non-optical quantification of dry mass, dry density and water mass of single living cells in suspension. Dry mass and dry density are obtained simultaneously by measuring a cell’s buoyant ...

  7. Molecular Characterization of Organosulfates in Organic Aerosols from Shanghai and Los Angeles Urban Areas by Nanospray-Desorption Electrospray Ionization High-Resolution Mass Spectrometry

    SciTech Connect (OSTI)

    Tao, Shikang; Lu, Xiaohui; Levac, Nicole A.; Bateman, Adam P.; Nguyen, Tran B.; Bones, David L.; Nizkorodov, Sergey; Laskin, Julia; Laskin, Alexander; Yang, Xin

    2014-08-21

    Aerosol samples collected in the urban areas of Shanghai and Los Angeles were analyzed by nanospray-desorption electrospray ionization mass spectrometry (nano-DESI MS) with high mass resolution (m/?m=100,000). Solvent mixtures of acetonitrile/water and acetonitrile/toluene were used to extract and ionize polar and non-polar compounds, respectively. A diverse mixture of oxygenated hydrocarbons, organosulfates, organonitrates, and organics with reduced nitrogen were detected in the Los Angeles sample. Majority of the organics in the Shanghai sample were detected as organosulfates. The dominant organosulfates in the two samples have distinctly different molecular characteristics. Specifically, organosulfates in the Los Angeles sample were dominated by isoprene- or monoterpene-derived products, while organosulfates of yet unknown origin in the Shanghai sample had distinctive characteristics of long aliphatic carbon chains and low degree of oxidation and unsaturation. The use of acetonitrile/toluene solvent facilitated identification of this type of organosulfates, suggesting they could be missed in previous studies relying on sample extraction using common polar solvents. The high molecular weight and low degree of unsaturation and oxidization of the organosulfates detected in the Shanghai sample suggest that they may act as surfactants, and plausibly affect the surface tension and hygroscopicity of the atmospheric particulate matter. We propose that direct esterification of carbonyl or hydroxyl compounds by sulfates or sulfuric acid in liquid phase could be the formation pathway of these special organosulfates. Long-chain alkanes from vehicle emissions might be their precursors.

  8. Applications of ICP magnetic sector multicollector mass spectrometry to basic energy research. Final report for period December 1st, 1993 - May 31st, 2000

    SciTech Connect (OSTI)

    Halliday, A.N.

    2002-05-01

    The primary aims of this research were threefold: to develop and utilize the new technique of multiple collector inductively coupled plasma mass spectrometry and apply it to problems in the earth, ocean, and environmental sciences; to develop new chronometers and improve existing chronometers to allow the accurate determination of the ages of geological features and processes; and to study natural fluid-mediated mass transfer processes and source of components in the crust and the oceans. This technique has now become the preferred method for the determination of the isotopic compositions of a variety of elements in the periodic table. The prototype instrument was used to explore a vast array of isotopic systems and demonstrate applicability to problems as different as the origin of the solar system and smelting methods in the Bronze Age. Highlights of the program are briefly summarized under the following topics: tungsten isotopes and the early solar system; trace siderophile and chalcophile element geochemistry; hafnium isotopes and the early development of the continents; evolution of lead isotopic compositions of the oceans; the isotopic composition and residence time of Hf in seawater; the isotopic compositions of Sr, Hf, Pb, and Nd in dust; U-Th disequilibrium dating of carbonates and soils; in situ U-Th disequilibrium dating of opal.

  9. Parallel Configuration For Fast Superconducting Strip Line Detectors With Very Large Area In Time Of Flight Mass Spectrometry

    SciTech Connect (OSTI)

    Casaburi, A.; Zen, N.; Suzuki, K.; Ohkubo, M.; Ejrnaes, M.; Cristiano, R.; Pagano, S.

    2009-12-16

    We realized a very fast and large Superconducting Strip Line Detector based on a parallel configuration of nanowires. The detector with size 200x200 {mu}m{sup 2} recorded a sub-nanosecond pulse width of 700 ps in FWHM (400 ps rise time and 530 ps relaxation time) for lysozyme monomers/multimers molecules accelerated at 175 keV in a Time of Flight Mass Spectrometer. This record is the best in the class of superconducting detectors and comparable with the fastest NbN superconducting single photon detector of 10x10 {mu}m{sup 2}. We succeeded in acquiring mass spectra as the first step for a scale-up to {approx}mm pixel size for high throughput MS analysis, while keeping a fast response.

  10. Determination of the Relative Amount of Fluorine in Uranium Oxyfluoride Particles using Secondary Ion Mass Spectrometry and Optical Spectroscopy

    SciTech Connect (OSTI)

    Kips, R; Kristo, M J; Hutcheon, I D; Amonette, J; Wang, Z; Johnson, T; Gerlach, D; Olsen, K B

    2009-05-29

    Both nuclear forensics and environmental sampling depend upon laboratory analysis of nuclear material that has often been exposed to the environment after it has been produced. It is therefore important to understand how those environmental conditions might have changed the chemical composition of the material over time, particularly for chemically sensitive compounds. In the specific case of uranium enrichment facilities, uranium-bearing particles stem from small releases of uranium hexafluoride, a highly reactive gas that hydrolyzes upon contact with moisture from the air to form uranium oxyfluoride (UO{sub 2}F{sub 2}) particles. The uranium isotopic composition of those particles is used by the International Atomic Energy Agency (IAEA) to verify whether a facility is compliant with its declarations. The present study, however, aims to demonstrate how knowledge of time-dependent changes in chemical composition, particle morphology and molecular structure can contribute to an even more reliable interpretation of the analytical results. We prepared a set of uranium oxyfluoride particles at the Institute for Reference Materials and Measurements (IRMM, European Commission, Belgium) and followed changes in their composition, morphology and structure with time to see if we could use these properties to place boundaries on the particle exposure time in the environment. Because the rate of change is affected by exposure to UV-light, humidity levels and elevated temperatures, the samples were subjected to varying conditions of those three parameters. The NanoSIMS at LLNL was found to be the optimal tool to measure the relative amount of fluorine in individual uranium oxyfluoride particles. At PNNL, cryogenic laser-induced time-resolved U(VI) fluorescence microspectroscopy (CLIFS) was used to monitor changes in the molecular structure.

  11. Orthogonal Injection Ion Funnel Interface Providing Enhanced Performance for Selected Reaction Monitoring-Triple Quadruple Mass Spectrometry

    SciTech Connect (OSTI)

    Chen, Tsung-Chi; Fillmore, Thomas L.; Prost, Spencer A.; Moore, Ronald J.; Ibrahim, Yehia M.; Smith, Richard D.

    2015-07-21

    The electrodynamic ion funnel facilitates efficient focusing and transfer of charged particles in the higher pressure regions (e.g. ion source interfaces) of mass spectrometers, and thus providing increased sensitivity. An “off-axis” ion funnel design has been developed to reduce the source contamination and interferences from, e.g. ESI droplet residue and other poorly focused neutral or charged particles with very high mass-to charge ratios. In this study a dual ion funnel interface consisting of an orthogonal higher pressure electrodynamic ion funnel (HPIF) and an ion funnel trap combined with a triple quadruple mass spectrometer was developed and characterized. An orthogonal ion injection inlet and a repeller plate electrode was used to direct ions to an ion funnel HPIF at 9-10 Torr pressure. Several critical factors for the HPIF were characterized, including the effects of RF amplitude, DC gradient and operating pressure. Compared to the triple quadrupole standard interface more than 4-fold improvement in the limit of detection for the direct quantitative MS analysis of low abundance peptides was observed. The sensitivity enhancement in liquid chromatography selected reaction monitoring (SRM) analyses of low abundance peptides spiked into a highly complex mixture was also compared with that obtained using a both commercial s-lens interface and a in-line dual ion funnel interface.

  12. In situ mass spectrometry in a 10 Torr W chemical vapor deposition process for film thickness metrology

    E-Print Network [OSTI]

    Rubloff, Gary W.

    component of fault management provides substantial value to manufacturing productivity, and it has been is employed, as in high-volume manufacturing; and 2 when more substantial changes in process recipe.1116/1.1695332 I. INTRODUCTION Advanced process control APC has become a critical enabling technology

  13. Characterization of Diesel Fuel by Chemical Separation Combined with Capillary Gas Chromatography (GC) Isotope Ratio Mass Spectrometry (IRMS)

    SciTech Connect (OSTI)

    Harvey, Scott D.; Jarman, Kristin H.; Moran, James J.; Sorensen, Christina M.; Wright, Bob W.

    2011-09-15

    The purpose of this study was to perform a preliminary investigation of compound-specific isotope analysis (CSIA) of diesel fuels to evaluate whether the technique could distinguish between the diesel samples from different sources/locations. The ability to differentiate or correlate diesel samples could be valuable for detecting fuel tax evasion schemes. Two fractionation techniques were used to isolate the n-alkanes from the fuel. Both ?13C and ?D values for the n-alkanes were then determined by CSIA in each sample. Plots of ?D versus ?13C with sample n-alkane points connected in order of increasing carbon number gave well separated clusters with characteristic shapes for each sample. Principal components analysis (PCA) with ?13C, ?D, or combined ?13C and ?D data on the yielded scores plots that could clearly differentiate the samples, thereby demonstrating the potential of this approach for fingerprinting fuel samples using the ?13C and ?D values.

  14. Thermal Decomposition of Molecules Relevant to Combustion and Chemical Vapor Deposition by Flash Pyrolysis Time-of-Flight Mass Spectrometry

    E-Print Network [OSTI]

    Lemieux, Jessy Mario

    2013-01-01

    6 III. PYROLYSIS OF BENZYL RADICAL . . . . . . . .16 IV. PYROLYSIS OF ALKYL RADICALS . . . . . . . . . . . .75 V. PYROLYSIS OF LINEAR

  15. New approaches for the chemical and physical characterization of aerosols using a single particle mass spectrometry based technique

    E-Print Network [OSTI]

    Spencer, Matthew Todd

    2007-01-01

    Elemental composition of fly ash from a coal-fired thermalsea salt (SS), aged sea salt, fly ash, and EC mixed with seasulfate, K-biomass, and fly ash were the dominant submicron

  16. Charge and frequency resolved isochronous mass spectrometry in storage rings: First direct mass measurement of the short-lived neutron-deficient $^{51}$Co nuclide

    E-Print Network [OSTI]

    P. Shuai; H. S. Xu; X. L. Tu; Y. H. Zhang; B. H. Sun; Yu. A. Litvinov; X. L. Yan; K. Blaum; M. Wang; X. H. Zhou; J. J. He; Y. Sun; K. Kaneko; Y. J. Yuan; J. W. Xia; J. C. Yang; G. Audi; X. C. Chen; G. B. Jia; Z. G. Hu; X. W. Ma; R. S. Mao; B. Mei; Z. Y. Sun; S. T. Wang; G. Q. Xiao; X. Xu; T. Yamaguchi; Y. Yamaguchi; Y. D. Zang; H. W. Zhao; T. C. Zhao; W. Zhang; W. L. Zhan

    2014-04-08

    Revolution frequency measurements of individual ions in storage rings require sophisticated timing detectors. One of common approaches for such detectors is the detection of secondary electrons released from a thin foil due to penetration of the stored ions. A new method based on the analysis of intensities of secondary electrons was developed which enables determination of the charge of each ion simultaneously with the measurement of its revolution frequency. Although the mass-over-charge ratios of $^{51}$Co$^{27+}$ and $^{34}$Ar$^{18+}$ ions are almost identical, and therefore, the ions can not be resolved in a storage ring, by applying the new method the mass excess of the short-lived $^{51}$Co is determined for the first time to be ME($^{51}$Co)=-27342(48) keV. Shell-model calculations in the $fp$-shell nuclei compared to the new data indicate the need to include isospin-nonconserving forces.

  17. Charge and frequency resolved isochronous mass spectrometry in storage rings: First direct mass measurement of the short-lived neutron-deficient $^{51}$Co nuclide

    E-Print Network [OSTI]

    Shuai, P; Tu, X L; Zhang, Y H; Sun, B H; Litvinov, Yu A; Yan, X L; Blaum, K; Wang, M; Zhou, X H; He, J J; Sun, Y; Kaneko, K; Yuan, Y J; Xia, J W; Yang, J C; Audi, G; Chen, X C; Jia, G B; Hu, Z G; Ma, X W; Mao, R S; Mei, B; Sun, Z Y; Wang, S T; Xiao, G Q; Xu, X; Yamaguchi, T; Yamaguchi, Y; Zang, Y D; Zhao, H W; Zhao, T C; Zhang, W; Zhan, W L

    2014-01-01

    Revolution frequency measurements of individual ions in storage rings require sophisticated timing detectors. One of common approaches for such detectors is the detection of secondary electrons released from a thin foil due to penetration of the stored ions. A new method based on the analysis of intensities of secondary electrons was developed which enables determination of the charge of each ion simultaneously with the measurement of its revolution frequency. Although the mass-over-charge ratios of $^{51}$Co$^{27+}$ and $^{34}$Ar$^{18+}$ ions are almost identical, and therefore, the ions can not be resolved in a storage ring, by applying the new method the mass excess of the short-lived $^{51}$Co is determined for the first time to be ME($^{51}$Co)=-27342(48) keV. Shell-model calculations in the $fp$-shell nuclei compared to the new data indicate the need to include isospin-nonconserving forces.

  18. Method for ultra-trace cesium isotope ratio measurements from environmental samples using thermal ionization mass spectrometry

    SciTech Connect (OSTI)

    Snow, Mathew S.; Snyder, Darin C.; Mann, Nick R.; White, Byron M.

    2015-05-01

    135Cs/137Cs isotope ratios can provide the age, origin and history of environmental Cs contamination. Relatively high precision 135Cs/137Cs isotope ratio measurements from samples containing femtogram quantities of 137Cs are needed to accurately track contamination resuspension and redistribution following environmental 137Cs releases; however, mass spectrometric analyses of environmental samples are limited by the large quantities of ionization inhibitors and isobaric interferences which are present at relatively high concentrations in the environment. We report a new approach for Cs purification from environmental samples. An initial ammonium molybdophosphate-polyacrylonitrile (AMP-PAN) column provides a robust method for extracting Cs under a wide variety of sample matrices and mass loads. Cation exchange separations using a second AMP-PAN column result in more than two orders of magnitude greater Cs/Rb separation factors than commercially available strong cation exchangers. Coupling an AMP-PAN cation exchanging step to a microcation column (AG50W resin) enables consistent 2-4% (2?) measurement errors for samples containing 3-6,000 fg 137Cs, representing the highest precision 135Cs/137Cs ratio measurements currently reported for soil samples at the femtogram level.

  19. Devices for collecting chemical compounds

    SciTech Connect (OSTI)

    Scott, Jill R; Groenewold, Gary S

    2013-12-24

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from a fixed surface so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  20. Airborne measurements of sulfur dioxide, dimethyl sulfide, carbon disulfide, and carbonyl sulfide by isotope dilution gas chromatography/mass spectrometry

    SciTech Connect (OSTI)

    Bandy, A.R.; Thornton, D.C.; Driedger, A.R. III [Drexel Univ., Philadelphia, PA (United States)

    1993-12-01

    A gas chromatograph/mass spectrometer is described for determining atmospheric sulfur dioxide, carbon disulfide, dimethyl sulfide, and carbonyl sulfide from aircraft and ship platforms. Isotopically labelled variants of each analyte were used as internal standards to achieve high precision. The lower limit of detection for each species for an integration time of 3 min was 1 pptv for sulfur dioxide and dimethyl sulfide and 0.2 pptv for carbon disulfide and carbonyl sulfide. All four species were simultaneously determined with a sample frequency of one sample per 6 min or greater. When only one or two species were determined, a frequency of one sample per 4 min was achieved. Because a calibration is included in each sample, no separate calibration sequence was needed. Instrument warmup was only a few minutes. The instrument was very robust in field deployments, requiring little maintenance.

  1. Analysis of Nitro-Polycyclic Aromatic Hydrocarbons in Conventional Diesel and Fischer--Tropsch Diesel Fuel Emissions Using Electron Monochromator-Mass Spectrometry

    SciTech Connect (OSTI)

    Havey, C. D.; McCormick, R. L.; Hayes, R. R.; Dane, A. J.; Voorhees, K. J.

    2006-01-01

    The presence of nitro-polycyclic aromatic hydrocarbons (NPAHs) in diesel fuel emissions has been studied for a number of years predominantly because of their contribution to the overall health and environmental risks associated with these emissions. Electron monochromator-mass spectrometry (EM-MS) is a highly selective and sensitive method for detection of NPAHs in complex matrixes, such as diesel emissions. Here, EM-MS was used to compare the levels of NPAHs in fuel emissions from conventional (petroleum) diesel, ultra-low sulfur/low-aromatic content diesel, Fischer-Tropsch synthetic diesel, and conventional diesel/synthetic diesel blend. The largest quantities of NPAHs were detected in the conventional diesel fuel emissions, while the ultra-low sulfur diesel and synthetic diesel fuel demonstrated a more than 50% reduction of NPAH quantities when compared to the conventional diesel fuel emissions. The emissions from the blend of conventional diesel with 30% synthetic diesel fuel also demonstrated a more than 30% reduction of the NPAH content when compared to the conventional diesel fuel emissions. In addition, a correlation was made between the aromatic content of the different fuel types and NPAH quantities and between the nitrogen oxides emissions from the different fuel types and NPAH quantities. The EM-MS system demonstrated high selectivity and sensitivity for detection of the NPAHs in the emissions with minimal sample cleanup required.

  2. Effusive molecular beam-sampled Knudsen flow reactor coupled to vacuum ultraviolet single photon ionization mass spectrometry using an external free radical source

    SciTech Connect (OSTI)

    Leplat, N.; Rossi, M. J.

    2013-11-15

    A new apparatus using vacuum ultraviolet single photon ionization mass spectrometry (VUV SPIMS) of an effusive molecular beam emanating from a Knudsen flow reactor is described. It was designed to study free radical-molecule kinetics over a significant temperature range (300–630 K). Its salient features are: (1) external free radical source, (2) counterpropagating molecular beam and diffuse VUV photon beam meeting in a crossed-beam ion source of a quadrupole mass spectrometer with perpendicular ion extraction, (3) analog detection of the photocurrent of the free radical molecular cation, and (4) possibility of detecting both free radicals and closed shell species in the same apparatus and under identical reaction conditions owing to the presence of photoelectrons generated by the photoelectric effect of the used VUV-photons. The measured thermal molecular beam-to-background ratio was 6.35 ± 0.39 for Ar and 10.86 ± 1.59 for i-C{sub 4}H{sub 10} at 300 K, a factor of 2.52 and 1.50 smaller, respectively, than predicted from basic gas-dynamic considerations. Operating parameters as well as the performance of key elements of the instrument are presented and discussed. Coupled to an external free radical source a steady-state specific exit flow of 1.6 × 10{sup 11} and 5.0 × 10{sup 11} molecule s{sup ?1} cm{sup ?3} of C{sub 2}H{sub 5}{sup •} (ethyl) and t-C{sub 4}H{sub 9}{sup •} (t-butyl) free radicals have been detected using VUV SPIMS at their molecular ion m/z 29 and 57, respectively, at 300 K.

  3. Preserving chemical signatures of primordial star formation in the first low-mass stars

    E-Print Network [OSTI]

    Ji, Alexander P; Bromm, Volker

    2015-01-01

    We model early star forming regions and their chemical enrichment by Population III (Pop III) supernovae with nucleosynthetic yields featuring high [C/Fe] ratios and pair-instability supernova (PISN) signatures. We aim to test how well these chemical abundance signatures are preserved in the gas prior to forming the first long-lived low-mass stars (or second-generation stars). Our results show that second-generation stars can retain the nucleosynthetic signature of their Pop III progenitors, even in the presence of nucleosynthetically normal Pop III core-collapse supernovae. We find that carbon-enhanced metal-poor stars are likely second-generation stars that form in minihaloes. Furthermore, it is likely that the majority of Pop III supernovae produce high [C/Fe] yields. In contrast, metals ejected by a PISN are not concentrated in the first star forming haloes, which may explain the absence of observed PISN signatures in metal-poor stars. We also find that unique Pop III abundance signatures in the gas are q...

  4. Structure and Dynamics of NBD1 from CFTR Characterized Using Crystallography and Hydrogen/Deuterium Exchange Mass Spectrometry

    SciTech Connect (OSTI)

    Lewis, H.A.; Wang, C.; Zhao, X.; Hamuro, Y.; Conners, K.; Kearins, M.C.; Lu, F.; Sauder, J.M.; Molnar, K.S.; Coales, S.J.; Maloney, P.C.; Guggino, W.B.; Wetmore, D.R.; Weber, P.C.; Hunt, J.F. (SGX); (ExSAR); (Cystic); (JHU-MED); (Columbia)

    2012-04-30

    The {Delta}F508 mutation in nucleotide-binding domain 1 (NBD1) of the cystic fibrosis transmembrane conductance regulator (CFTR) is the predominant cause of cystic fibrosis. Previous biophysical studies on human F508 and {Delta}F508 domains showed only local structural changes restricted to residues 509-511 and only minor differences in folding rate and stability. These results were remarkable because {Delta}F508 was widely assumed to perturb domain folding based on the fact that it prevents trafficking of CFTR out of the endoplasmic reticulum. However, the previously reported crystal structures did not come from matched F508 and {Delta}F508 constructs, and the {Delta}F508 structure contained additional mutations that were required to obtain sufficient protein solubility. In this article, we present additional biophysical studies of NBD1 designed to address these ambiguities. Mass spectral measurements of backbone amide {sup 1}H/{sup 2}H exchange rates in matched F508 and {Delta}F508 constructs reveal that {Delta}F508 increases backbone dynamics at residues 509-511 and the adjacent protein segments but not elsewhere in NBD1. These measurements also confirm a high level of flexibility in the protein segments exhibiting variable conformations in the crystal structures. We additionally present crystal structures of a broader set of human NBD1 constructs, including one harboring the native F508 residue and others harboring the {Delta}F508 mutation in the presence of fewer and different solubilizing mutations. The only consistent conformational difference is observed at residues 509-511. The side chain of residue V510 in this loop is mostly buried in all non-{Delta}F508 structures but completely solvent exposed in all {Delta}F508 structures. These results reinforce the importance of the perturbation {Delta}F508 causes in the surface topography of NBD1 in a region likely to mediate contact with the transmembrane domains of CFTR. However, they also suggest that increased exposure of the 509-511 loop and increased dynamics in its vicinity could promote aggregation in vitro and aberrant intermolecular interactions that impede trafficking in vivo.

  5. Polysialylated N-Glycans Identified in Human Serum Through Combined Developments in Sample Preparation, Separations and Electrospray ionization-mass spectrometry

    SciTech Connect (OSTI)

    Kronewitter, Scott R.; Marginean, Ioan; Cox, Jonathan T.; Zhao, Rui; Hagler, Clay D.; Shukla, Anil K.; Carlson, Timothy S.; Adkins, Joshua N.; Camp, David G.; Moore, Ronald J.; Rodland, Karin D.; Smith, Richard D.

    2014-09-02

    The N-glycan diversity of human serum glycoproteins, i.e. the human blood serum N-glycome, is complex due to the range of glycan structures potentially synthesizable by human glycosylation enzymes. The reported glycome, however, is limited by methods of sample preparation, available analytical platforms, e.g., based upon electrospray ionization-mass spectrometry (ESI-MS), and software tools for data analysis. In this report, several improvements have been implemented in sample preparation and analysis to extend ESI-MS glycan characterization and to provide an improved view of glycan diversity. Sample preparation improvements include acidified, microwave-accelerated, PNGase F N-glycan release, and sodium borohydride reduction were optimized to improve quantitative yields and conserve the number of glycoforms detected. Two-stage desalting (during solid phase extraction and on the analytical column) increased the sensitivity by reducing analyte signal division between multiple reducing-end-forms or cation adducts. On-line separations were improved by using extended length graphitized carbon columns and adding TFA as an acid modifier to a formic acid/reversed phase gradient which provides additional resolving power and significantly improved desorption of both large and heavily sialylated glycans. To improve MS sensitivity and provide gentler ionization conditions at the source-MS interface, subambient pressure ionization with nanoelectrospray (SPIN) has been utilized. When method improvements are combined together with the Glycomics Quintavariate Informed Quantification (GlyQ-IQ) recently described1 these technologies demonstrate the ability to significantly extend glycan detection sensitivity and provide expanded glycan coverage. We demonstrate application of these advances in the context of the human serum glycome, and for which our initial observations include detection of a new class of heavily sialylated N-glycans, including polysialylated N-glycans.

  6. Rapid characterization of lignocellulosic feedstocks for fuels and chemicals: Molecular beam mass spectrometric approach

    SciTech Connect (OSTI)

    Agblevor, F.A.; Davis, M.F. [National Renewable Energy Lab., Golden, CO (United States)

    1996-12-31

    Rapid characterization of biomass feedstocks has a pivotal role in the development of biomass energy because of the large number of samples that must be analyzed due to the diversity of biomass feedstocks and the significant differences in the chemical and physical properties of these feedstocks. Several biomass feedstocks (herbaceous, woody, and agricultural residues) were screened for the effects of storage, season of harvest, geographic location, clonal, and species variation on the pyrolysis products of the feed stocks. For herbaceous species such as sericea lespedeza, the season of harvest had a significant effect on the pyrolysis products. Effects of clonal variation on the composition of hybrid poplar feedstocks was easily discerned with the molecular beam mass spectrometric analysis. The effect of geographic location on the poplar clones pyrolysis products was minimal. However in the case of switchgrass, varietal influence on the pyrolysis products was minimal, but where the plant was grown had a strong influence on the pyrolysis products of the feedstock. Significant differences because of species variation could also be shown from the pyrolysis products of various biomass feedstocks. The influence of storage time on biomass samples stored outside in the open could also be discerned from the pyrolysis products of the feedstocks. The differences noted in the pyrolysis products of the feedstocks were noted for samples which were significantly degraded during storage either through the action of microflora or weathering.

  7. Quantification of absorption, retention and elimination of two different oral doses of vitamin A in Zambian boys using accelerator mass spectrometry

    SciTech Connect (OSTI)

    Aklamati, E K; Mulenga, M; Dueker, S R; Buchholz, B A; Peerson, J M; Kafwembe, E; Brown, K H; Haskell, M J

    2009-10-12

    A recent survey indicated that high-dose vitamin A supplements (HD-VAS) had no apparent effect on vitamin A (VA) status of Zambian children <5 y of age. To explore possible reasons for the lack of response to HD-VAS among Zambian children, we quantified the absorption, retention, and urinary elimination of either a single HDVAS (60 mg) or a smaller dose of stable isotope (SI)-labeled VA (5 mg), which was used to estimate VA pool size, in 3-4 y old Zambian boys (n = 4 for each VA dose). A 25 nCi tracer dose of [{sup 14}C{sub 2}]-labeled VA was co-administered with the HD-VAS or SI-labeled VA, and 24-hr stool and urine samples were collected for 3 and 7 consecutive days, respectively, and 24-hr urine samples at 4 later time points. Accelerator Mass Spectrometry (AMS) was used to measure the cumulative excretion of {sup 14}C in stool and urine 3d after dosing to estimate, respectively, absorption and retention of the VAS and SI-labeled VA. The urinary elimination rate (UER) was estimated by plotting {sup 14}C in urine vs. time, and fitting an exponential equation to the data. Estimates of mean absorption, retention and the UER were 83.8 {+-} 7.1%, 76.3 {+-} 6.7%, and 1.9 {+-} 0.6%/d, respectively, for the HD-VAS and 76.5 {+-} 9.5%, 71.1 {+-} 9.4%, and 1.8 {+-} 1.2%/d, respectively for the smaller dose of SI-labeled VA. Estimates of absorption, retention and the UER did not differ by size of the VA dose administered (P=0.26, 0.40, 0.88, respectively). Estimated absorption and retention were negatively associated with reported fever (P=0.011) and malaria (P =0.010). HD-VAS and SI-labeled VA were adequately absorbed, retained and utilized in apparently healthy Zambian preschool-age boys, although absorption and retention may be affected by recent infections.

  8. Chemical process optimization and pollution prevention via mass and property integration 

    E-Print Network [OSTI]

    Hortua, Ana Carolina

    2009-05-15

    The process industries such as petrochemicals, chemicals and pharmaceuticals, among others, consume large amounts of material and energy resources. These industries are also characterized by generating enormous amounts of waste that significantly...

  9. APOGEE chemical tagging constraint on the maximum star cluster mass in the $\\alpha$-enhanced Galactic disk

    E-Print Network [OSTI]

    Ting, Yuan-Sen; Rix, Hans-Walter

    2015-01-01

    Stars born from the same molecular cloud should be nearly homogeneous in their element abundances. The concept of chemical tagging is to identify members of disrupted clusters by their clustering in element abundance space. Chemical tagging requires large samples of stars with precise abundances for many individual elements. With uncertainties of $\\sigma_{[X/{\\rm Fe}]}$ and $\\sigma_{\\rm [Fe/H]} \\simeq 0.05$ for 10 elements measured for $> 10^4$ stars, the APOGEE DR12 spectra may be the first well-suited data set to put this idea into practice. We find that even APOGEE data offer only $\\sim 500$ independent volume elements in the 10-dimensional abundance space, when we focus on the $\\alpha$-enhanced Galactic disk. We develop and apply a new algorithm to search for chemically homogeneous sets of stars against a dominant background. By injecting star clusters into the APOGEE data set we show that chemically homogeneous clusters with masses $\\gtrsim 3 \\times 10^7 \\, {\\rm M}_\\odot$ would be easily detectable and y...

  10. QCD equation of state at nonzero chemical potential: continuum results with physical quark masses at order mu^2

    E-Print Network [OSTI]

    Sz. Borsanyi; G. Endrodi; Z. Fodor; S. D. Katz; S. Krieg; C. Ratti; K. K. Szabo

    2012-08-08

    We determine the equation of state of QCD for nonzero chemical potentials via a Taylor expansion of the pressure. The results are obtained for N_f=2+1 flavors of quarks with physical masses, on various lattice spacings. We present results for the pressure, interaction measure, energy density, entropy density, and the speed of sound for small chemical potentials. At low temperatures we compare our results with the Hadron Resonance Gas model. We also express our observables along trajectories of constant entropy over particle number. A simple parameterization is given (the Matlab/Octave script parameterization.m, submitted to the arXiv along with the paper), which can be used to reconstruct the observables as functions of T and mu, or as functions of T and S/N.

  11. Standard test methods for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade plutonium nitrate solutions

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade plutonium nitrate solutions to determine compliance with specifications. 1.2 The analytical procedures appear in the following order: Sections Plutonium by Controlled-Potential Coulometry Plutonium by Amperometric Titration with Iron(II) Plutonium by Diode Array Spectrophotometry Free Acid by Titration in an Oxalate Solution 8 to 15 Free Acid by Iodate Precipitation-Potentiometric Titration Test Method 16 to 22 Uranium by Arsenazo I Spectrophotometric Test Method 23 to 33 Thorium by Thorin Spectrophotometric Test Method 34 to 42 Iron by 1,10-Phenanthroline Spectrophotometric Test Method 43 to 50 Impurities by ICP-AES Chloride by Thiocyanate Spectrophotometric Test Method 51 to 58 Fluoride by Distillation-Spectrophotometric Test Method 59 to 66 Sulfate by Barium Sulfate Turbidimetric Test Method 67 to 74 Isotopic Composition by Mass Spectrom...

  12. Aging of secondary organic aerosol from small aromatic VOCs. Changes in chemical composition, mass yield, volatility and hygroscopicity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hildebrandt Ruiz, L.; Paciga, A. L.; Cerully, K.; Nenes, A.; Donahue, N. M.; Pandis, S. N.

    2014-12-12

    Secondary organic aerosol (SOA) is transformed after its initial formation, but this chemical aging of SOA is poorly understood. Experiments were conducted in the Carnegie Mellon environmental chamber to form and transform SOA from the photo-oxidation of toluene and other small aromatic volatile organic compounds (VOCs) in the presence of NOx. The effects of chemical aging on organic aerosol (OA) composition, mass yield, volatility and hygroscopicity were explored. Higher exposure to the hydroxyl radical resulted in different OA composition, average carbon oxidation state OSC) and mass yield. The OA oxidation state generally increased duringmore »photo-oxidation, and the final OA OS C ranged from -0.29 to 0.45 in the performed experiments. The volatility of OA formed in these different experiments varied by as much as a factor of 30, demonstrating that the OA formed under different oxidizing conditions can have significantly different saturation concentration. There was no clear correlation between hygroscopicity and oxidation state for this relatively hygroscopic SOA.« less

  13. Portable gas chromatograph mass spectrometer for on-site chemical analyses

    DOE Patents [OSTI]

    Haas, Jeffrey S. (San Ramon, CA); Bushman, John F. (Oakley, CA); Howard, Douglas E. (Livermore, CA); Wong, James L. (Livermore, CA); Eckels, Joel D. (Livermore, CA)

    2002-01-01

    A portable, lightweight (approximately 25 kg) gas chromatograph mass spectrometer, including the entire vacuum system, can perform qualitative and quantitative analyses of all sample types in the field. The GC/MS has a conveniently configured layout of components for ease of serviceability and maintenance. The GC/MS system can be transported under operating or near-operating conditions (i.e., under vacuum and at elevated temperature) to reduce the downtime before samples can be analyzed on-site.

  14. Use of Electrodeposition for Sample Preparation and Rejection Rate Prediction for Assay of Electroformed Ultra High Purity Copper for 232Th and 238U Prior to Inductively Coupled Plasma Mass Spectrometry (ICP/MS)

    SciTech Connect (OSTI)

    Hoppe, Eric W.; Aalseth, Craig E.; Brodzinski, Ronald L.; Day, Anthony R.; Farmer, Orville T.; Hossbach, Todd W.; McIntyre, Justin I.; Miley, Harry S.; Mintzer, Esther E.; Seifert, Allen; Smart, John E.; Warren, Glen A.

    2008-07-01

    The search for neutrinoless double beta decay in 76Ge has driven the need for ultra-low background Ge detectors shielded by electroformed copper of ultra-high radiopurity (<0.1µBq/kg). Although electrodeposition processes are almost sophisticated enough to produce copper of this purity, to date there are no methods sensitive enough to assay it. Inductively-coupled plasma mass spectrometry (ICP/MS) can detect thorium and uranium at femtogram levels, but in the past, this assay has been hindered by high copper concentrations in the sample. Electrodeposition of copper samples removes copper from the solution while selectively concentrating thorium and uranium contaminants to be assayed by ICP/MS. Spiking 232Th and 238U into the plating bath simulates low purity copper and allows for the calculation of the electrochemical rejection rate of thorium and uranium in the electroplating system. This rejection value will help to model plating bath chemistry.

  15. Device for collecting chemical compounds and related methods

    DOE Patents [OSTI]

    Scott, Jill R.; Groenewold, Gary S.; Rae, Catherine

    2013-01-01

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from the fixed surfaces so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  16. Research article The role of cuticular hydrocarbons as chemical cues for nestmate recognition in

    E-Print Network [OSTI]

    Tsutsui, Neil Durie

    Research article The role of cuticular hydrocarbons as chemical cues for nestmate recognition of cuticular hydrocarbons (CHCs) in nestmate recognition of this highly damaging invasive ant using three super of hydrocarbons trans- ferred to individual ants and performed gas chromatogra- phy-mass spectrometry (GC

  17. Mexico City Aerosol Analysis During Milagro Using High Resolution Aerosol Mass Spectrometry at the Urban Supersite (T0) - Part 1: Fine Particle Composition and Organic Source Apportionment.

    E-Print Network [OSTI]

    Aiken, A. C.

    Submicron aerosol was analyzed during the MILAGRO field campaign in March 2006 at the T0 urban supersite in Mexico City with a High-Resolution Aerosol Mass Spectrometer (AMS) and complementary instrumentation. Positive ...

  18. Penning-trap mass spectrometry of highly charged, neutron-rich Rb and Sr isotopes in the vicinity of $A\\approx100$

    E-Print Network [OSTI]

    V. V. Simon; T. Brunner; U. Chowdhury; B. Eberhardt; S. Ettenauer; A. T. Gallant; E. Mané; M. C. Simon; P. Delheij; M. R. Pearson; G. Audi; G. Gwinner; D. Lunney; H. Schatz; J. Dilling

    2012-05-29

    The neutron-rich mass region around $A\\approx100$ presents challenges for modeling the astrophysical $r$-process because of rapid shape transitions. We report on mass measurements using the TITAN Penning trap at TRIUMF-ISAC to attain more reliable theoretical predictions of $r$-process nucleosynthesis paths in this region. A new approach using highly charged ($q=15+$) ions has been applied which considerably saves measurement time and preserves accuracy. New mass measurements of neutron-rich $^{94,97,98}$Rb and $^{94,97-99}$Sr have uncertainties of less than 4 keV and show deviations of up to 11$\\sigma$ to previous measurements. An analysis using a parameterized $r$-process model is performed and shows that mass uncertainties for the A=90 abundance region are eliminated.

  19. Ion Mobility Spectrometer / Mass Spectrometer (IMS-MS).

    SciTech Connect (OSTI)

    Hunka, Deborah E; Austin, Daniel

    2005-10-01

    The use of Ion Mobility Spectrometry (IMS)in the Detection of Contraband Sandia researchers use ion mobility spectrometers for trace chemical detection and analysis in a variety of projects and applications. Products developed in recent years based on IMS-technology include explosives detection personnel portals, the Material Area Access (MAA) checkpoint of the future, an explosives detection vehicle portal, hand-held detection systems such as the Hound and Hound II (all 6400), micro-IMS sensors (1700), ordnance detection (2500), and Fourier Transform IMS technology (8700). The emphasis to date has been on explosives detection, but the detection of chemical agents has also been pursued (8100 and 6400).Combining Ion Mobility Spectrometry (IMS) with Mass Spectrometry (MS)The IMS-MS combination overcomes several limitations present in simple IMS systems. Ion mobility alone is insufficient to identify an unknown chemical agent. Collision cross section, upon which mobility is based, is not sufficiently unique or predictable a priori to be able to make a confident peak assignment unless the compounds present are already identified. Molecular mass, on the other hand, is much more readily interpreted and related to compounds. For a given compound, the molecular mass can be determined using a pocket calculator (or in one's head) while a reasonable value of the cross-section might require hours of computation time. Thus a mass spectrum provides chemical specificity and identity not accessible in the mobility spectrum alone. In addition, several advanced mass spectrometric methods, such as tandem MS, have been extensively developed for the purpose of molecular identification. With an appropriate mass spectrometer connected to an ion mobility spectrometer, these advanced identification methods become available, providing greater characterization capability.3 AcronymsIMSion mobility spectrometryMAAMaterial Access AreaMSmass spectrometryoaTOForthogonal acceleration time-of-flightTOFtime-of-flight4

  20. Standard test methods for chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade uranyl nitrate solutions

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    1999-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, spectrochemical, nuclear, and radiochemical analysis of nuclear-grade uranyl nitrate solution to determine compliance with specifications. 1.2 The analytical procedures appear in the following order: Sections Determination of Uranium 7 Specific Gravity by Pycnometry 15-20 Free Acid by Oxalate Complexation 21-27 Determination of Thorium 28 Determination of Chromium 29 Determination of Molybdenum 30 Halogens Separation by Steam Distillation 31-35 Fluoride by Specific Ion Electrode 36-42 Halogen Distillate Analysis: Chloride, Bromide, and Iodide by Amperometric Microtitrimetry 43 Determination of Chloride and Bromide 44 Determination of Sulfur by X-Ray Fluorescence 45 Sulfate Sulfur by (Photometric) Turbidimetry 46 Phosphorus by the Molybdenum Blue (Photometric) Method 54-61 Silicon by the Molybdenum Blue (Photometric) Method 62-69 Carbon by Persulfate Oxidation-Acid Titrimetry 70 Conversion to U3O8 71-74 Boron by ...

  1. Characterization of Ambient Aerosols in Mexico City during the MCMA-2003 Campaign with Aerosol Mass Spectrometry. Results from the CENICA Supersite

    SciTech Connect (OSTI)

    Salcedo, D.; Onasch, Timothy B.; Dzepina, K.; Canagaratna, M. R.; Zhang, Q.; Huffman, A. J.; DeCarlo, Peter; Jayne, J. T.; Mortimer, P.; Worsnop, Douglas R.; Kolb, C. E.; Johnson, Kirsten S.; Zuberi, Bilal M.; Marr, L.; Volkamer, Rainer M.; Molina, Luisa; Molina, Mario J.; Cardenas, B.; Bernabe, R.; Marquez, C.; Gaffney, Jeffrey S.; Marley, Nancy A.; Laskin, Alexander; Shutthanandan, V.; Xie, YuLong; Brune, W. H.; Lesher, R.; Shirley, T.; Jiminez, J. L.

    2006-03-24

    An Aerodyne Aerosol Mass Spectrometer (AMS) was deployed at the CENICA Supersite, while another was deployed in the Aerodyne Mobile Laboratory (AML) during the Mexico City Metropolitan Area field study (MCMA-2003) from March 29-May 4, 2003 to investigate particle concentrations, sources, and processes. This is the first of a series of papers reporting the AMS results from this campaign. The AMS provides real time information on mass concentration and composition of the non-refractory species in particulate matter less than 1 ?m (NR PM1) with high time and size resolution. For the first time, we report field results from a beam width probe, which was used to study the shape and mixing state of the particles and to quantify potential losses of irregular particles due to beam broadening inside the AMS. Data from this probe show that no significant amount of irregular particles was lost due to excessive beam broadening. A comparison of the CENICA and AML AMSs measurements is presented, being the first published intercomparison between two quadrupole AMSs. The speciation, and mass concentrations reported by the two AMSs compared well. In order to account for the refractory material in the aerosol, we also present measurements of Black Carbon (BC) using an aethalometer and an estimate of the aerosol soil component obtained from PIXE analysis of filters. Comparisons of (AMS + BC + soil) mass concentration with other collocated particle instruments (a LASAIR Optical Particle Counter, a Tapered Element Oscillating Microbalance (TEOM) and a DustTrack Aerosol Monitor) are also presented. The comparisons show that the (AMS + BC + soil) mass concentration during MCMC-2003 is a good approximation to the total PM??? mass concentration.

  2. Blend Down Monitoring System Fissile Mass Flow Monitor Implementation at the ElectroChemical Plant, Zelenogorsk, Russia

    SciTech Connect (OSTI)

    Uckan, T.

    2005-11-11

    The implementation plans and preparations for installation of the Fissile Mass Flow Monitor (FMFM) equipment at the ElectroChemical Plant (ECP), Zelenogorsk, Russia, are presented in this report. The FMFM, developed at Oak Ridge National Laboratory, is part of the Blend Down Monitoring System (BDMS), developed for the U.S. Department of Energy Highly Enriched Uranium (HEU) Transparency Implementation Program. The BDMS provides confidence to the United States that the Russian nuclear facilities supplying the lower-assay ({approx}4%) product low enriched uranium (P-LEU) to the United States from down-blended weapons-grade HEU are meeting the nonproliferation goals of the government-to-government HEU Purchase Agreement, signed between the Russian Federation and the United States in 1993. The first BDMS has been operational at Ural Electrochemical Integrated Plant, Novouralsk, since February 1999 and is successfully providing HEU transparency data to the United States. The second BDMS was installed at ECP in February 2003. The FMFM makes use of a set of thermalized californium-252 ({sup 252}Cf) spontaneous neutron sources for a modulated fission activation of the UF{sub 6} gas stream for measuring the {sup 235}U fissile mass flow rate. To do this, the FMFM measures the transport time of the fission fragments created from the fission activation process under the modulated source to the downstream detectors by detecting the delayed gamma rays from the fission fragments. The FMFM provides unattended, nonintrusive measurements of the {sup 235}U mass flow in the HEU, LEU blend stock, and P-LEU process legs. The FMFM also provides the traceability of the HEU flow to the product process leg. This report documents the technical installation requirements and the expected operational characteristics of the ECP FMFM.

  3. Blend Down Monitoring System Fissile Mass Flow Monitor and its Implementation at the Siberian Chemical Enterprise, Seversk, Russia

    SciTech Connect (OSTI)

    Uckan, T

    2005-07-28

    In this paper the implementation plans and preparations for installation of the Fissile Mass Flow Monitor (FMFM) equipment at the Siberian Chemical Enterprise (SChE), Seversk, Russia, are presented. The FMFM, developed by Oak Ridge National Laboratory, is part of the Blend Down Monitoring System (BDMS) for the U.S. Department of Energy Highly Enriched Uranium (HEU) Transparency Implementation Program. The BDMS provides confidence to the United States that the Russian nuclear facilities supplying the lower assay ({approx}4%) product low enriched uranium (PLEU) to the United States from down-blended weapon-grade HEU are meeting the nonproliferation goals of the government-to-government HEU purchase agreement signed between the Russian Federation and the United States in 1993. The first BDMS has been operational at Ural Electrochemical Integrated Plant, Novouralsk, since February 1999. The second BDMS has been operational at Electro Chemical Plant, Zelenogorsk, since March 2003. These systems are successfully providing HEU transparency data to the United States. The third BDMS was successfully installed on the HEU down-blending tee in the SChE Enrichment Plant in October 2004. The FMFM makes use of a set of thermalized {sup 252}Cf spontaneous neutron sources for modulated fission activation of the UF{sub 6} gas stream for measuring the {sup 235}U fissile mass flow rate. To do this, the FMFM measures the transport time of the fission fragments created from the fission activation process under the modulated source to the downstream detectors by detecting the delayed gamma rays from the fission fragments retained in the flow. The FMFM provides unattended nonintrusive measurements of the {sup 235}U mass flow of the UF{sub 6} gas in the blending tee legs of HEU, the LEU blend stock, and the resulting P-LEU. The FMFM also confirms that highly enriched UF{sub 6} gas identified in the HEU leg flows through the blending tee into the P-LEU leg. This report contains details of the SChE FMFM equipment characteristics as well as the technical installation requirements and the latest measurement results.

  4. Characterization of submicron particles influenced by mixed biogenic and anthropogenic emissions using high-resolution aerosol mass spectrometry: results from CARES

    SciTech Connect (OSTI)

    Setyan, Ari; Zhang, Qi; Merkel, M.; Knighton, Walter B.; Sun, Y.; Song, Chen; Shilling, John E.; Onasch, Timothy B.; Herndon, Scott C.; Worsnop, Douglas R.; Fast, Jerome D.; Zaveri, Rahul A.; Berg, Larry K.; Wiedensohler, A.; Flowers, B. A.; Dubey, Manvendra K.; Subramanian, R.

    2012-09-11

    The Carbonaceous Aerosols and Radiative Effects Study (CARES) took place in the Sacramento Valley of California in summer 2010. We present results obtained at Cool, CA, the T1 site of the project ({approx}40 km downwind of urban emissions from Sacramento), where we deployed an Aerodyne high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) in parallel with complementary instrumentation to characterize the sources and processes of submicron particles (PM1). Cool is located at the foothill of the Sierra Nevada Mountains, where intense biogenic emissions are periodically mixed with urban outflow transported by daytime southwesterly winds from the Sacramento metropolitan area. The particle mass loading was low (3.0 {micro}gm{sup -3} on average) and dominated by organics (80% of the PM1 mass) followed by sulfate (9.9 %). Organics and sulfate appeared to be externally mixed, as suggested by their different time series (r2 = 0.13) and size distributions. Sulfate showed a bimodal distribution with a droplet mode peaking at {approx}400nm in vacuum aerodynamic diameter (Dva), and a condensation mode at {approx}150 nm, while organics generally displayed a broad distribution in 60-600nm (Dva). New particle formation and growth events were observed almost every day, emphasizing the roles of organics and sulfate in new particle growth, especially that of organics. The organic aerosol (OA) had a nominal formula of C{sub 1}H{sub 1.38}N{sub 0.004}O{sub 0.44}, thus an average organic mass-to-carbon (OM/OC) ratio of 1.70. Two different oxygenated OA (OOA, 90% of total OA mass) and a hydrocarbon-like OA (HOA, 10 %) were identified by Positive matrix factorization (PMF) of the high resolution mass spectra. The more oxidized MO-OOA (O/C = 0.54) corresponded to secondary OA (SOA) primarily influenced by biogenic emissions, while the less oxidized LO-OOA (O/C = 0.42) corresponded to SOA associated with urban transport. The HOA factor corresponded to primary emissions mainly due to local traffic. Twenty three periods of urban plumes from T0 (Sacramento) to T1 (Cool) were identified using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem). The average PM1 mass loading was much higher in urban plumes (3.9 {micro}gm{sup -3}) than in air masses dominated by biogenic SOA (1.8 {micro}gm{sup -3}). The change in OA mass relative to CO ({Delta}OA/{Delta}CO) varied in the range of 5-196 {micro}gm{sup -3} ppm{sup -1}, reflecting large variability in SOA production. The highest {Delta}OA/{Delta}CO were reached when urban plumes arrived at Cool in the presence of a high concentration of biogenic volatile organic compounds (BVOCs=isoprene+monoterpenes+2-methyl-3-buten-2- ol [MBO]+methyl chavicol). This ratio, which was 77 {micro}gm{sup -3} ppm{sup -1} on average when BVOCs > 2 ppb, is much higher than when urban plumes arrived in a low biogenic VOCs environment (28 {micro}gm{sup -3} ppm{sup -1} when BVOCs < 0.7 ppb) or during other periods dominated by biogenic SOA (40 {micro}gm{sup -3} ppm{sup -1}). The results from this study demon10 strate that SOA formation is enhanced when anthropogenic emissions interact with biogenic precursors.

  5. Mass-production of CambroOrdovician quartz-rich sandstone as a consequence of chemical weathering of Pan-African terranes

    E-Print Network [OSTI]

    Stern, Robert J.

    Mass-production of Cambro­Ordovician quartz-rich sandstone as a consequence of chemical weathering­Pb geochronology of a representative section of Cambrian sandstone in southern Israel shows that these sediments indicates that, despite their significant mineralogical maturity, the voluminous quartz-rich sandstones

  6. Standard test methods for chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade uranium dioxide powders and pellets

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    1999-01-01

    1.1 These test methods cover procedures for the chemical, mass spectrometric, and spectrochemical analysis of nuclear-grade uranium dioxide powders and pellets to determine compliance with specifications. 1.2 This test method covers the determination of uranium and the oxygen to uranium atomic ratio in nuclear-grade uranium dioxide powder and pellets. 1.4 This test method covers the determination of chlorine and fluorine in nuclear-grade uranium dioxide. With a 1 to 10-g sample, concentrations of 5 to 200 g/g of chlorine and 1 to 200 ?g/g of fluorine are determined without interference. 1.5 This test method covers the determination of moisture in uranium dioxide samples. Detection limits are as low as 10 ?g. 1.6 This test method covers the determination of nitride nitrogen in uranium dioxide in the range from 10 to 250 ?g. 1.7 This test method covers the spectrographic analysis of nuclear-grade UO2 for the 26 elements in the ranges indicated in Table 2. 1.8 For simultaneous determination of trace ele...

  7. Ion mobility spectrometer / mass spectrometer (IMS-MS).

    SciTech Connect (OSTI)

    Hunka Deborah Elaine; Austin, Daniel E.

    2005-07-01

    The use of Ion Mobility Spectrometry (IMS) in the Detection of Contraband Sandia researchers use ion mobility spectrometers for trace chemical detection and analysis in a variety of projects and applications. Products developed in recent years based on IMS-technology include explosives detection personnel portals, the Material Area Access (MAA) checkpoint of the future, an explosives detection vehicle portal, hand-held detection systems such as the Hound and Hound II (all 6400), micro-IMS sensors (1700), ordnance detection (2500), and Fourier Transform IMS technology (8700). The emphasis to date has been on explosives detection, but the detection of chemical agents has also been pursued (8100 and 6400). Combining Ion Mobility Spectrometry (IMS) with Mass Spectrometry (MS) is described. The IMS-MS combination overcomes several limitations present in simple IMS systems. Ion mobility alone is insufficient to identify an unknown chemical agent. Collision cross section, upon which mobility is based, is not sufficiently unique or predictable a priori to be able to make a confident peak assignment unless the compounds present are already identified. Molecular mass, on the other hand, is much more readily interpreted and related to compounds. For a given compound, the molecular mass can be determined using a pocket calculator (or in one's head) while a reasonable value of the cross-section might require hours of computation time. Thus a mass spectrum provides chemical specificity and identity not accessible in the mobility spectrum alone. In addition, several advanced mass spectrometric methods, such as tandem MS, have been extensively developed for the purpose of molecular identification. With an appropriate mass spectrometer connected to an ion mobility spectrometer, these advanced identification methods become available, providing greater characterization capability.

  8. Method for quantitative determination and separation of trace amounts of chemical elements in the presence of large quantities of other elements having the same atomic mass

    DOE Patents [OSTI]

    Miller, C.M.; Nogar, N.S.

    1982-09-02

    Photoionization via autoionizing atomic levels combined with conventional mass spectroscopy provides a technique for quantitative analysis of trace quantities of chemical elements in the presence of much larger amounts of other elements with substantially the same atomic mass. Ytterbium samples smaller than 10 ng have been detected using an ArF* excimer laser which provides the atomic ions for a time-of-flight mass spectrometer. Elemental selectivity of greater than 5:1 with respect to lutetium impurity has been obtained. Autoionization via a single photon process permits greater photon utilization efficiency because of its greater absorption cross section than bound-free transitions, while maintaining sufficient spectroscopic structure to allow significant photoionization selectivity between different atomic species. Separation of atomic species from others of substantially the same atomic mass is also described.

  9. Improvements to Laser Ablation-Inductively Coupled Plasma-Mass...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to Laser Ablation-Inductively Coupled Plasma-Mass Spectrometry for Quantitative Analysis using Short Pulse UV Laser DESCRIPTION: Laser ablation inductively coupled plasma-mass...

  10. Universal collisional activation ion trap mass spectrometry

    DOE Patents [OSTI]

    McLuckey, Scott A. (Oak Ridge, TN); Goeringer, Douglas E. (Oak Ridge, TN); Glish, Gary L. (Oak Ridge, TN)

    1993-01-01

    A universal collisional activation ion trap comprises an ion trapping means containing a bath gas and having connected thereto a noise signal generator. A method of operating a universal collisional activation ion trap comprises the steps of: providing an ion trapping means; introducing into the ion trapping means a bath gas; and, generating a noise signal within the ion trapping means; introducing into the ion trapping means a substance that, when acted upon by the noise signal, undergoes collisional activation to form product ions.

  11. Signatures for Mass Spectrometry Data Quality

    SciTech Connect (OSTI)

    Amidan, Brett G.; Orton, Daniel J.; Lamarche, Brian L.; Monroe, Matthew E.; Moore, Ronald J.; Venzin, Alexander M.; Smith, Richard D.; Sego, Landon H.; Tardiff, Mark F.; Payne, Samuel H.

    2014-03-10

    Ensuring data quality and proper instrument functionality is a prerequisite for scientific investigation. Manual validation for quality assurance is time consuming, expensive and subjective. Metrics for describing various features of LC-MS data have been developed to assist operators in discriminating poor (out of control) and good (in control) datasets. However, the wide variety of instrument specifications and LC-MS configurations precludes applying a simple range of acceptable values or cutoffs for such metrics. We explored a variety of statistical modeling approaches to predict the quality of LC-MS data. Using 1164 manually classified quality control (QC) LC-MS datasets, we fit logistic regression classification models to the QC data to predict whether a dataset is in or out of control. Model parameters were optimized by minimizing a loss function that accounts for the tradeoff between false positive and false negative errors. The optimal logistic regression classifier models detected bad data sets with high sensitivity (i.e. low false negative rate) while maintaining high specificity (i.e. controlling the false positive rate). As an example, predictions for Velos-Orbitrap instrumentation data had a sensitivity of 93.7% in detecting out of control datasets with a false positive rate of 8.3%. In comparison, we investigated the performance of several single metrics in predicting dataset quality. While maintaining a sensitivity of 93.7%, the corresponding false positive rates for these single-metric models unacceptably ranged from 32% to 97.7%. Finally, we evaluated the performance of the

  12. Universal collisional activation ion trap mass spectrometry

    DOE Patents [OSTI]

    McLuckey, S.A.; Goeringer, D.E.; Glish, G.L.

    1993-04-27

    A universal collisional activation ion trap comprises an ion trapping means containing a bath gas and having connected thereto a noise signal generator. A method of operating a universal collisional activation ion trap comprises the steps of: providing an ion trapping means; introducing into the ion trapping means a bath gas; and, generating a noise signal within the ion trapping means; introducing into the ion trapping means a substance that, when acted upon by the noise signal, undergoes collisional activation to form product ions.

  13. Aerosol mass spectrometry systems and methods

    DOE Patents [OSTI]

    Fergenson, David P.; Gard, Eric E.

    2013-08-20

    A system according to one embodiment includes a particle accelerator that directs a succession of polydisperse aerosol particles along a predetermined particle path; multiple tracking lasers for generating beams of light across the particle path; an optical detector positioned adjacent the particle path for detecting impingement of the beams of light on individual particles; a desorption laser for generating a beam of desorbing light across the particle path about coaxial with a beam of light produced by one of the tracking lasers; and a controller, responsive to detection of a signal produced by the optical detector, that controls the desorption laser to generate the beam of desorbing light. Additional systems and methods are also disclosed.

  14. Multinozzle Emitter Arrays for Nanoelectrospray Mass Spectrometry

    E-Print Network [OSTI]

    Mao, Pan

    2012-01-01

    polytetrafluoroethylene (PTFE) tubing whose outer diameter (directed through a connecting PTFE tubing (i.d. ~ 75 ?m,silica capillaries via the PTFE tubing. (c), (d) SEM images

  15. Mapping Molecular Space with Mass Spectrometry /

    E-Print Network [OSTI]

    Nguyen, Don Duy

    2013-01-01

    L & Oliveira AC (2009) Microalgae as a raw material forP (2010) Biofuels from microalgae—A review of technologiesThe tide turns towards microalgae. Current research aims to

  16. High performance ²?²Cf plasma desorption mass spectrometry 

    E-Print Network [OSTI]

    McIntire, Thomas Shane

    1991-01-01

    spectmmeter that was designed around the central idea of an increased acceptance angle for fission fragments emitted by the 'Cf source. Use of the oblique angle fission fragments increased the flux of primary ions through the sample. More importantly... detector eliminated the need for a separate conversion foil and made use of the conversion electrons created as fission fragments passed through the cover foil of the ~'Cf source. This essentially eliminated the effect of the velocity distribution...

  17. MASS SPECTROMETRY WITH A VERY SMALL CYCLOTRON

    E-Print Network [OSTI]

    Muller, R.A.

    2010-01-01

    1977). 3. J.A. Hippie, H. Sommer, and H.A. Thomas, Phys.resolution. "Omegatron" of Sommer, Thomas, and Hippie Smith

  18. Author's personal copy Ambient mass spectrometry

    E-Print Network [OSTI]

    Vertes, Akos

    vacuum- based and atmospheric pressure (AP) ion sources to the forefront of MS bioanalysis, and propelled translated sampling and ion generation from vacuum to AP while eliminating or Peter Nemes* Division of Chemistry and Materials Science, Office of Science and Engineering Laboratories, Food and Drug

  19. CAMS Center for Accelerator Mass Spectrometry

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of rare Kaonforsupernovae modelsearch this siteSearchA Nanoscale Look

  20. Nuclear Masses in Astrophysics

    E-Print Network [OSTI]

    Christine Weber; Klaus Blaum; Hendrik Schatz

    2008-12-09

    Among all nuclear ground-state properties, atomic masses are highly specific for each particular combination of N and Z and the data obtained apply to a variety of physics topics. One of the most crucial questions to be addressed in mass spectrometry of unstable radionuclides is the one of understanding the processes of element formation in the Universe. To this end, accurate atomic mass values of a large number of exotic nuclei participating in nucleosynthesis are among the key input data in large-scale reaction network calculations. In this paper, a review on the latest achievements in mass spectrometry for nuclear astrophysics is given.

  1. Chemical Reactivity and Tendency of Fe, Co and Ni Clusters with Ethanol by Using FT-ICR Mass Spectrometer

    E-Print Network [OSTI]

    Maruyama, Shigeo

    chemisorptions and the reaction of nickel clusters show dehydrogenated chemisorptions. However cobalt clusters-ICR, Chemical Reaction, Catalytic Metal, Alcohol, Cluster 1. 1991 (1) 6 5 (SWNT: single-walled carbon nanotube)(2) (MWNT: multi-walled carbon nanotube)(1) 2 (3) (4, 5) (6, 7) (8, 9) (10-12) (13) (9) (14, 15

  2. JOURNAL OF MASS SPECTROMETRY J. Mass Spectrom. 2008; 43: 10531062

    E-Print Network [OSTI]

    Hammock, Bruce D.

    of dioxin analogs contain- ing a rigid propenoic acid side chain were synthesized for coupling the hapten-(3,7,8-trichlorodibenzo-p- dioxin-2-yl)propenoate, giving a fragment of m/z 349. A literature search showed that this type

  3. In Silico Identification Software (ISIS): A Machine Learning Approach to Tandem Mass Spectral Identification of Lipids

    SciTech Connect (OSTI)

    Kangas, Lars J.; Metz, Thomas O.; Isaac, Georgis; Schrom, Brian T.; Ginovska-Pangovska, Bojana; Wang, Luning; Tan, Li; Lewis, Robert R.; Miller, John H.

    2012-05-15

    Liquid chromatography-mass spectrometry-based metabolomics has gained importance in the life sciences, yet it is not supported by software tools for high throughput identification of metabolites based on their fragmentation spectra. An algorithm (ISIS: in silico identification software) and its implementation are presented and show great promise in generating in silico spectra of lipids for the purpose of structural identification. Instead of using chemical reaction rate equations or rules-based fragmentation libraries, the algorithm uses machine learning to find accurate bond cleavage rates in a mass spectrometer employing collision-induced dissocia-tion tandem mass spectrometry. A preliminary test of the algorithm with 45 lipids from a subset of lipid classes shows both high sensitivity and specificity.

  4. 12.141 Electron Microprobe Analysis by Wavelength Dispersive X-ray Spectrometry, January IAP 2010

    E-Print Network [OSTI]

    Chatterjee, Nilanjan

    2010-01-01

    This lab-oriented course introduces the student to the subject of X-ray spectrometry and micro-scale chemical quantitative analysis of solid samples through an intensive series of hands-on laboratory exercises that use the ...

  5. Monitoring the Critical Zone using Time-Lapse Digital Photography. Within the critical zone, important interconnected physical, chemical, and biological processes influence the mass and energy exchange that governs everything from biomass

    E-Print Network [OSTI]

    Papuga, Shirley A.

    , important interconnected physical, chemical, and biological processes influence the mass and energy exchange Focal length: 0.2m to Resolution: 3 MP Power: Solar Panel/Marine Battery Orientation: into main wind; the cost of a traditional snow sensor is about $700 which does not include the price of the datalogger

  6. Mexico city aerosol analysis during MILAGRO using high resolution aerosol mass spectrometry at the urban supersite (T0) - Part 2: Analysis of the biomass burning contribution and the non-fossil carbon fraction

    SciTech Connect (OSTI)

    Aiken, A.C.; Wang, J.; de Foy, B.; Wiedinmyer, C.; DeCarlo, P. F.; Ulbrich, I. M.; Wehrli, M. N.; Szidat, S.; Prevot, A. S. H.; Noda, J.; Wacker, L.; Volkamer, R.; Fortner, E.; Laskin, A.; Shutthanandan, V.; Zheng, J.; Zhang, R.; Paredes-Miranda, G.; Arnott, W. P.; Molina, L. T.; Sosa, G.; Querol, X.; Jimenez, J. L.

    2010-06-16

    Submicron aerosol was analyzed during the MILAGRO field campaign in March 2006 at the T0 urban supersite in Mexico City with a High-Resolution Aerosol Mass Spectrometer (AMS) and complementary instrumentation. Positive Matrix Factorization (PMF) of high resolution AMS spectra identified a biomass burning organic aerosol (BBOA) component, which includes several large plumes that appear to be from forest fires within the region. Here, we show that the AMS BBOA concentration at T0 correlates with fire counts in the vicinity of Mexico City and that most of the BBOA variability is captured when the FLEXPART model is used for the dispersion of fire emissions as estimated from satellite fire counts. The resulting FLEXPART fire impact factor (FIF) correlates well with the observed BBOA, acetonitrile (CH3CN), levoglucosan, and potassium, indicating that wildfires in the region surrounding Mexico City are the dominant source of BBOA at T0 during MILAGRO. The impact of distant BB sources such as the Yucatan is small during this period. All fire tracers are correlated, with BBOA and levoglucosan showing little background, acetonitrile having a well-known tropospheric background of {approx}100-150 pptv, and PM2.5 potassium having a background of {approx}160 ng m3 (two-thirds of its average concentration), which does not appear to be related to BB sources. We define two high fire periods based on satellite fire counts and FLEXPART-predicted FIFs. We then compare these periods with a low fire period when the impact of regional fires is about a factor of 5 smaller. Fire tracers are very elevated in the high fire periods whereas tracers of urban pollution do not change between these periods. Dust is also elevated during the high BB period but this appears to be coincidental due to the drier conditions and not driven by direct dust emission from the fires. The AMS oxygenated organic aerosol (OA) factor (OOA, mostly secondary OA or SOA) does not show an increase during the fire periods or a correlation with fire counts, FLEXPART-predicted FIFs or fire tracers, indicating that it is dominated by urban and/or regional sources and not by the fires near the MCMA. A new 14C aerosol dataset is presented. Both this new and a previously published dataset of 14C analysis suggest a similar BBOA contribution as the AMS and chemical mass balance (CMB), resulting in 13% higher non-fossil carbon during the high vs. low regional fire periods. The new dataset has {approx}15% more fossil carbon on average than the previously published one, and possible reasons for this discrepancy are discussed. During the low regional fire period, 38% of organic carbon (OC) and 28% total carbon (TC) are from non-fossil sources, suggesting the importance of urban and regional non-fossil carbon sources other than the fires, such as food cooking and regional biogenic SOA. The ambient BBOA/CH3CN ratio is much higher in the afternoon when the wildfires are most intense than during the rest of the day. Also, there are large differences in the contributions of the different OA components to the surface concentrations vs. the integrated column amounts. Both facts may explain some apparent disagreements between BB impacts estimated from afternoon aircraft flights vs. those from 24-h ground measurements. We show that by properly accounting for the non-BB sources of K, all of the BB PM estimates from MILAGRO can be reconciled. Overall, the fires from the region near the MCMA are estimated to contribute 15-23% of the OA and 7-9% of the fine PM at T0 during MILAGRO, and 2-3% of the fine PM as an annual average. The 2006 MCMA emissions inventory contains a substantially lower impact of the forest fire emissions, although a fraction of these emissions occur just outside of the MCMA inventory area.

  7. Laser Desorption Single-Photon Ionization of Asphaltenes: Mass Range, Compound Sensitivity, and Matrix Effects

    E-Print Network [OSTI]

    Zare, Richard N.

    Laser Desorption Single-Photon Ionization of Asphaltenes: Mass Range, Compound Sensitivity and flow assurance. Laser desorption single-photon ionization mass spectrometry (LDSPI-MS) has emerged, such as their molecular mass distribution and dominant molecular architecture.1,6-11 Laser mass spectrometry, including

  8. Chemical compounds and toxicological assessments of drinking water stored in polyethylene terephthalate (PET)

    E-Print Network [OSTI]

    Short, Daniel

    Chemical compounds and toxicological assessments of drinking water stored in polyethyleneMS, gas chromatographyemass spectrometry; HDPE, high density polyethylene; HULYs, human blood lymphocytes

  9. Chemical distribution in high-solids paint overspray aerosols

    SciTech Connect (OSTI)

    D'Arcy, J.B.; Chan, T.L. )

    1990-03-01

    The chemical composition of high-solids basecoat paint overspray aerosols was determined as a function of particle size. Detailed information on the chemical composition of the overspray aerosols is important in health hazard evaluation since the composition and distribution within the airborne particles may differ significantly from the bulk paint material. This study was conducted in a typical down-draft paint booth equipped with air-atomized spray painting equipment. A fixed paint target was used to simulate typical overspray generation conditions and the aerosols were collected isokinetically with a seven-stage cascade impactor for size-fractionated analysis. The overspray aerosol from six paints consisted of organic paint binders with varying amounts of inorganic species as pigments or luster enhancers. These overspray aerosols had mass median aerodynamic diameters (MMAD) ranging from 2.9 to 9.7 microns. The size-fractionated paint samples collected on the impaction stages were analyzed by energy dispersive X-ray spectrometry on a scanning electron microscope (SEM-EDXRS) to identify the metallic elements. Atomic absorption spectrometry was used to determine the mass distribution of aluminum and iron as indicators of nonuniform distribution. Three of the aerosols containing aluminum were found to have bimodal distributions with most aluminum distributions having cumulative MMADs larger than the total aerosol. Iron in the aerosols was bimodal for three of the paints with all samples having an overall iron MMAD less than or equal to the overspray aerosol MMAD. Analysis using ultraviolet spectrometry revealed that the organic compounds present in the size-fractionated particulate samples consisted of a single, polydispersed mode with an MMAD similar to that of the total overspray aerosol.

  10. X-ray spectrometry

    SciTech Connect (OSTI)

    Markowicz, A.A.; Van Grieken, R.E.

    1986-04-01

    In the period under review, i.e, through 1984 and 1985, some 600 articles on XRS (X-ray spectrometry) were published; most of these have been scanned and the most fundamental ones are discussed. All references will refer to English-language articles, unless states otherwise. Also general books have appeared on quantitative EPXMA (electron-probe X-ray microanalysis) and analytical electron microscopy (AEM) as well as an extensive review on the application of XRS to trace analysis of environmental samples. In the period under review no radically new developments have been seen in XRS. However, significant improvements have been made. Gain in intensities has been achieved by more efficient excitation, higher reflectivity of dispersing media, and better geometry. Better understanding of the physical process of photon- and electron-specimen interactions led to complex but more accurate equations for correction of various interelement effects. Extensive use of micro- and minicomputers now enables fully automatic operation, including qualitative analysis. However, sample preparation and presentation still put a limit to further progress. Although some authors find XRS in the phase of stabilization or even stagnation, further gradual developments are expected, particularly toward more dedicated equipment, advanced automation, and image analysis systems. Ways are outlined in which XRS has been improved in the 2 last years by excitation, detection, instrumental, methodological, and theoretical advances. 340 references.

  11. Standard practices for dissolving glass containing radioactive and mixed waste for chemical and radiochemical analysis

    E-Print Network [OSTI]

    American Society for Testing and Materials. Philadelphia

    2000-01-01

    1.1 These practices cover techniques suitable for dissolving glass samples that may contain nuclear wastes. These techniques used together or independently will produce solutions that can be analyzed by inductively coupled plasma atomic emission spectroscopy (ICP-AES), inductively coupled plasma mass spectrometry (ICP-MS), atomic absorption spectrometry (AAS), radiochemical methods and wet chemical techniques for major components, minor components and radionuclides. 1.2 One of the fusion practices and the microwave practice can be used in hot cells and shielded hoods after modification to meet local operational requirements. 1.3 The user of these practices must follow radiation protection guidelines in place for their specific laboratories. 1.4 Additional information relating to safety is included in the text. 1.5 The dissolution techniques described in these practices can be used for quality control of the feed materials and the product of plants vitrifying nuclear waste materials in glass. 1.6 These pr...

  12. Chemical leukoderma

    E-Print Network [OSTI]

    O'Reilly, Kathryn E; Patel, Utpal; Chu, Julie; Patel, Rishi; Machler, Brian C

    2011-01-01

    the first report, to date, of chemical leukoderma that wasreview on biological, chemical and clinical aspects. Pigment4. Briganti S, et al. Chemical and instrumental approaches

  13. Mass Spectrometry and Density Functional Theory Characterizations of DNA Modifications

    E-Print Network [OSTI]

    Williams, Renee Therese

    2012-01-01

    intrinsic reaction coordinate (IRC) methods. Energy maximafound, optimization QST IRC R P LST Figure 1.3 Illustrationreaction coordinate (IRC) methods, where R represents the

  14. Mass Spectrometry and Density Functional Theory Characterizations of DNA Modifications

    E-Print Network [OSTI]

    Williams, Renee Therese

    2012-01-01

    Containing 1,2-GpG, 1,2-ApG, and 1,3-GpXpG CisplatinODNs) containing a 1,2-GpG, 1,2-ApG, or 1,3-GpXpG cisplatinODNs containing a 1,2-GpG, 1,2-ApG or 1,3-GpXpG intrastrand

  15. Computational tools for analysis of mass spectrometry imaging data

    E-Print Network [OSTI]

    Bruand, Jocelyne

    2012-01-01

    Proteome Res. , vol. 10, pp. 4734– 4743, Oct 2011. [83] E.J Proteome Res 10(10):4734-43. Deblasio D, Bruand J, ZhangV. J Proteome Res 10(10): 4734-43. 2011. The dissertation

  16. Algorithms for tandem mass spectrometry-based proteomics

    E-Print Network [OSTI]

    Frank, Ari Michael

    2008-01-01

    4. MS-Clustering Algorithm . . . . . . . . . . C.De Novo Sequencing Algorithm . . . . . . C. Experimental2. The RankBoost Algorithm (Freund et al. , 2003) B.

  17. Deuterium exchange mass spectrometry studies of the phospholipase A? superfamily

    E-Print Network [OSTI]

    Burke, John Edmund

    2008-01-01

    Huang, M. R. Taheri, E. O'Leary, E. Li, M. A. Moskowitz, andHuang, M. R. Taheri, E. O'Leary, E. Li, M. A. Moskowitz, andHuang, M. R. Taheri, E. O'Leary, E. Li, M. A. Moskowitz, and

  18. Isoelectric Trapping and Mass Spectrometry: Tools for Proteomics 

    E-Print Network [OSTI]

    Cologna, Stephanie Marie

    2012-02-14

    Electrolyzer viii IPG Immobilized pH Gradient CID Collision Induced Dissociation ix TABLE OF CONTENTS Page ABSTRACT... ......................................................................................................................... 198 xi LIST OF FIGURES Page Figure 1. General schematic of a typical multicompartment electrolyzer...

  19. Department and Waters Corporation Host Symposium on Biological Mass Spectrometry

    E-Print Network [OSTI]

    Simons, Jack

    are grateful to the ongoing support of Ron and Eileen Ragsdale, as well as so many other friends as a flagship department at the University of Utah. Cynthia J. Burrows Distinguished Professor and Chair ThatcherPresidentialEndowedChairofBiologicalChemistry Dear Chemistry Friends and Families, Support

  20. Plasma desorption mass spectrometry of organics at low temperatures 

    E-Print Network [OSTI]

    Shirey, Eldon Lynn

    1993-01-01

    The desorption/ionization of volatile hydrocarbons by Plasma Desorption (PD) produces a series of molecular ions. Among these are deprotonated molecular ions, which are not usually observed in PD. The H-loss phenomenon was examined as a function...

  1. Investigation of Metalloproteins Utilizing High Resolution Mass Spectrometry 

    E-Print Network [OSTI]

    Wu, Zhaoxiang

    2011-08-08

    Copper ions (Cu?, Cu²?) play important roles in many biological processes (i.e., oxidation, dioxygen transport, and electron transfer); many of the functions in these processes result from copper ions interacting with proteins and peptides. Previous...

  2. Investigating Microbial Metabolites with Novel Mass Spectrometry Tools /

    E-Print Network [OSTI]

    Yang, Jane Youngmi

    2013-01-01

    process of a Bacillus probiotics. Abstracts of the GeneralBacillus has been used as probiotics, 10, 11 in agriculture,

  3. Evaluation of Hypervelocity Gold Nanoparticles for Nanovolume Surface Mass Spectrometry 

    E-Print Network [OSTI]

    DeBord, John 1986-

    2012-08-16

    Impacts of high kinetic energy massive gold clusters (~ 500 keV Au400+4) exhibit significantly enhanced secondary ion yields relative to traditional atomic or polyatomic primary ions (e.g. Au3 and C60). The one-of-a-kind instrument used to generate...

  4. Automated Surface Sampling Probe for Mass Spectrometry - Energy Innovation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 OutreachProductswsicloudwsiclouddenDVA N C E D B L O O DBiomass andAtoms forPARAMETERPortal Advanced Materials

  5. SAMDI Mass Spectrometry for High Throughput Discovery of Enzyme Function |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust, High-Throughput Analysis of Protein StructuresMaintenance /

  6. Giga-Dalton Mass Spectrometry - Energy Innovation Portal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (Journalvivo Low-Dose Low LETUseful Links UsefulPhosphor fortokamaks

  7. Open MSI : a Mass Spectrometry Imaging Science Gateway

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJesseworkSURVEY UNIVERSEHowScientificOmbuds OfficeOneFasterdataOpen MSI Open MSI

  8. Mass Spectrometry imaging of plant metabolites | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would

  9. Safeguards Verification Measurements using Laser Ablation, Absorbance Ratio Spectrometry in Gaseous Centrifuge Enrichment Plants

    SciTech Connect (OSTI)

    Anheier, Norman C.; Cannon, Bret D.; Qiao, Hong; Phillips, Jon R.

    2012-07-01

    Laser Ablation Absorbance Ratio Spectrometry (LAARS) is a new verification measurement technology under development at the US Department of Energy’s (DOE) Pacific Northwest National Laboratory (PNNL). LAARS uses three lasers to ablate and then measure the relative isotopic abundance of uranium compounds. An ablation laser is tightly focused on uranium-bearing solids producing a small plume containing uranium atoms. Two collinear wavelength-tuned spectrometry lasers transit through the plume and the absorbance of U-235 and U-238 isotopes are measured to determine U-235 enrichment. The measurement has high relative precision and detection limits approaching the femtogram range for uranium. It is independent of chemical form and degree of dilution with nuisance dust and other materials. High speed sample scanning and pinpoint characterization allow measurements on millions of particles/hour to detect and analyze the enrichment of trace uranium in samples. The spectrometer is assembled using commercially available components at comparatively low cost, and features a compact and low power design. Future designs can be engineered for reliable, autonomous deployment within an industrial plant environment. Two specific applications of the spectrometer are under development: 1) automated unattended aerosol sampling and analysis and 2) on-site small sample destructive assay measurement. The two applications propose game-changing technological advances in gaseous centrifuge enrichment plant (GCEP) safeguards verification. The aerosol measurement instrument, LAARS-environmental sampling (ES), collects aerosol particles from the plant environment in a purpose-built rotating drum impactor and then uses LAARS-ES to quickly scan the surface of the impactor to measure the enrichments of the captured particles. The current approach to plant misuse detection involves swipe sampling and offsite analysis. Though this approach is very robust it generally requires several months to obtain results from a given sample collection. The destructive assay instrument, LAARS-destructive assay (DA), uses a simple purpose-built fixture with a sampling planchet to collect adsorbed UF6 gas from a cylinder valve or from a process line tap or pigtail. A portable LAARS-DA instrument scans the microgram quantity of uranium collected on the planchet and the assay of the uranium is measured to ~0.15% relative precision. Currently, destructive assay samples for bias defect measurements are collected in small sample cylinders for offsite mass spectrometry measurement.

  10. International Journal of Mass Spectrometry 226 (2003) 135 Matrix-assisted laser desorption/ionization mass spectrometry

    E-Print Network [OSTI]

    2003-01-01

    , electrospray ionization; FAB, fast atom bom- bardment; Frc, fructose; FT, Fourier transform; Fuc, fucose; FWHM-assisted laser desorption/ ionization; Man, mannose; PAGE, polyacrylamide gel electropho- resis; PD, plasma

  11. The History of Nuclidic Masses and of their Evaluation

    E-Print Network [OSTI]

    G. Audi

    2006-02-08

    This paper is centered on some historical aspects of nuclear masses, and their relations to major discoveries. Besides nuclear reactions and decays, the heart of mass measurements lies in mass spectrometry, the early history of which will be reviewed first. I shall then give a short history of the mass unit which has not always been defined as one twelfth of the carbon-12 mass. When combining inertial masses from mass spectrometry with energy differences obtained in reactions and decays, the conversion factor between the two is essential. The history of the evaluation of the nuclear masses (actually atomic masses) is only slightly younger than that of the mass measurements themselves. In their modern form, mass evaluations can be traced back to 1955. Prior to 1955, several tables were established, the oldest one in 1935.

  12. Neutron spectrometry for UF6 enrichment verification in storage cylinders

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mengesha, Wondwosen; Kiff, Scott D.

    2015-01-29

    Verification of declared UF6 enrichment and mass in storage cylinders is of great interest in nuclear material nonproliferation. Nondestructive assay (NDA) techniques are commonly used for safeguards inspections to ensure accountancy of declared nuclear materials. Common NDA techniques used include gamma-ray spectrometry and both passive and active neutron measurements. In the present study, neutron spectrometry was investigated for verification of UF6 enrichment in 30B storage cylinders based on an unattended and passive measurement approach. MCNP5 and Geant4 simulated neutron spectra, for selected UF6 enrichments and filling profiles, were used in the investigation. The simulated neutron spectra were analyzed using principalmore »component analysis (PCA). The PCA technique is a well-established technique and has a wide area of application including feature analysis, outlier detection, and gamma-ray spectral analysis. Results obtained demonstrate that neutron spectrometry supported by spectral feature analysis has potential for assaying UF6 enrichment in storage cylinders. The results from the present study also showed that difficulties associated with the UF6 filling profile and observed in other unattended passive neutron measurements can possibly be overcome using the approach presented.« less

  13. Improving Alpha Spectrometry Energy Resolution by Ion Implantation with ICP-MS

    SciTech Connect (OSTI)

    Dion, Michael P.; Liezers, Martin; Farmer, Orville T.; Miller, Brian W.; Morley, Shannon M.; Barinaga, Charles J.; Eiden, Gregory C.

    2015-01-01

    We report results of a novel technique using an Inductively Coupled Plasma Mass Spectrometer (ICP-MS) as a method of source preparation for alpha spectrometry. This method produced thin, contaminant free 241Am samples which yielded extraordinary energy resolution which appear to be at the lower limit of the detection technology used in this research.

  14. Lead Slowing-Down Spectrometry Analysis of Data from Measurements on Nuclear Fuel

    E-Print Network [OSTI]

    Danon, Yaron

    PR EPR IN T Lead Slowing-Down Spectrometry Analysis of Data from Measurements on Nuclear Fuel Glen://dx.doi.org/10.13182/NSE13-71 Abstract ­ Improved nondestructive assay of isotopic masses in used nuclear fuel, and reprocessing of used nuclear fuel. Our collaboration is examining the feasibility of using lead slowing

  15. Lead Slowing Down Spectrometry Analysis of Data from Measurements...

    Office of Scientific and Technical Information (OSTI)

    Lead Slowing Down Spectrometry Analysis of Data from Measurements on Nuclear Fuel Citation Details In-Document Search Title: Lead Slowing Down Spectrometry Analysis of Data from...

  16. Thermal, chemical, and mass-transport processes induced in abyssal sediments by the emplacement of nuclear waste: experimental and modeling results

    SciTech Connect (OSTI)

    McVey, D.F.; Erickson, K.L.; Seyfried, W.

    1980-01-01

    This paper discusses heat and mass transport studies of marine red clay sediments being considered as a nuclear waste isolation medium. Numerical models indicate that for a maximum allowable sediment/canister interface temperature of 200 to 250/sup 0/C, the sediment can absorb about 1.5 kW initial power from waste in a 3 m long by 0.3 m dia canister buried 30 m in the sediment. Fluid displacement due to convection is found to be less than 1 m. Laboratory studies of the geochemical effects induced by heating sediment/seawater mixtures indicate that the canister and waste form must be designed to resist a hot, acid (pH 3 to 4) oxidizing environment. Since the thermally altered sediment volume of about 5.5 m/sup 3/ is small relative to the sediment volume overlying the canister, the acid and oxidizing conditions are not anticipated to effect the properties of the far field. Using sorption coefficient correlations, the migration of four nuclides /sup 239/Pu, /sup 137/Cs, /sup 129/I, and /sup 99/Tc were computer for a canister buried 30 m deep in a 60 m thick red clay sediment layer. It was found that the /sup 239/Pu and /sup 137/Cs are essentially completely contained in the sediments, while /sup 129/I and /sup 99/Tc broke through the 30 m of sediment in about 5000 years. The resultant peak injection rates of 4.6 x 10/sup -5/ ..mu..Ci/year-m/sup 2/ for /sup 129/I and 1.6 x 10/sup -2/ ..mu..Ci/year-m/sup 2/ for /sup 99/Tc were less than the natural radioactive flux of /sup 226/Ra (3.5 to 8.8 x 10/sup -4/ ..mu..Ci/year-m/sup 2/) and /sup 222/Rn (0.26 to 0.88 ..mu..Ci/year-m/sup 2/).

  17. SIEMENS ADVANCED QUANTRA FTICR MASS SPECTROMETER FOR ULTRA HIGH RESOLUTION AT LOW MASS

    SciTech Connect (OSTI)

    Spencer, W; Laura Tovo, L

    2008-07-08

    The Siemens Advanced Quantra Fourier Transform Ion Cyclotron Resonance (FTICR) mass spectrometer was evaluated as an alternative instrument to large double focusing mass spectrometers for gas analysis. High resolution mass spectrometers capable of resolving the common mass isomers of the hydrogen isotopes are used to provide data for accurate loading of reservoirs and to monitor separation of tritium, deuterium, and helium. Conventional double focusing magnetic sector instruments have a resolution that is limited to about 5000. The Siemens FTICR instrument achieves resolution beyond 400,000 and could possibly resolve the tritium ion from the helium-3 ion, which differ by the weight of an electron, 0.00549 amu. Working with Y-12 and LANL, SRNL requested Siemens to modify their commercial Quantra system for low mass analysis. To achieve the required performance, Siemens had to increase the available waveform operating frequency from 5 MHz to 40 MHz and completely redesign the control electronics and software. However, they were able to use the previous ion trap, magnet, passive pump, and piezo-electric pulsed inlet valve design. NNSA invested $1M in this project and acquired four systems, two for Y-12 and one each for SRNL and LANL. Siemens claimed a $10M investment in the Quantra systems. The new Siemens Advanced Quantra demonstrated phenomenal resolution in the low mass range. Resolution greater than 400,000 was achieved for mass 2. The new spectrometer had a useful working mass range to 500 Daltons. However, experiments found that a continuous single scan from low mass to high was not possible. Two useful working ranges were established covering masses 1 to 6 and masses 12 to 500 for our studies. A compromise performance condition enabled masses 1 to 45 to be surveyed. The instrument was found to have a dynamic range of about three orders of magnitude and quantitative analysis is expected to be limited to around 5 percent without using complex fitting algorithms. Analysis of low concentration ions, at the ppm level, required a separate analysis using ion ejection techniques. Chemical ionization due to the formation of the MH{sup +} ion or MD{sup +} increased the complexity of the spectra compared to magnetic sector mass spectra and formation of the protonated or deuterated complex was a dynamic function of the trap ion concentration. This made quantitative measurement more of a challenge. However, the resolution of the instrument was far superior to any other mass spectrometry technique that has been applied to the analysis of the hydrogen isotopes. The piezo-electric picoliter injection device offers a new way of submitting small quantities of atmospheric pressure sample gas for analysis. The new software had many improvements over the previous version but significant flaws in the beta codes remain that make the prototype units less than ideal. The instrument is a promising new technology that experience will likely improve. Unfortunately, Siemens has concluded that the technology will not be a commercial success and has decided to stop producing this product.

  18. Advanced Mass Spectrometric Methods for the Rapid and Quantitative Characterization of Proteomes

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Smith, Richard D.

    2002-01-01

    Progress is reviewed towards the development of a global strategy that aims to extend the sensitivity, dynamic range, comprehensiveness and throughput of proteomic measurements based upon the use of high performance separations and mass spectrometry. The approach uses high accuracy mass measurements from Fourier transform ion cyclotron resonance mass spectrometry (FTICR) to validate peptide ‘accurate mass tags’ (AMTs) produced by global protein enzymatic digestions for a specific organism, tissue or cell type from ‘potential mass tags’ tentatively identified using conventional tandem mass spectrometry (MS/MS). This provides the basis for subsequent measurements without the need for MS/ MS. High resolutionmore »capillary liquid chromatography separations combined with high sensitivity, and high resolution accurate FTICR measurements are shown to be capable of characterizing peptide mixtures of more than 10 5 components. The strategy has been initially demonstrated using the microorganisms Saccharomyces cerevisiae and Deinococcus radiodurans. Advantages of the approach include the high confidence of protein identification, its broad proteome coverage, high sensitivity, and the capability for stableisotope labeling methods for precise relative protein abundance measurements. Abbreviations : LC, liquid chromatography; FTICR, Fourier transform ion cyclotron resonance; AMT, accurate mass tag; PMT, potential mass tag; MMA, mass measurement accuracy; MS, mass spectrometry; MS/MS, tandem mass spectrometry; ppm, parts per million. « less

  19. Z .Chemical Geology 145 1998 325394 The chemical composition of subducting sediment and its

    E-Print Network [OSTI]

    Langmuir, Charles H.

    Z .Chemical Geology 145 1998 325­394 The chemical composition of subducting sediment and its heterogeneity all require a better understanding of the mass and chemical fluxes associated with subducting sediments. We have evaluated subducting sediments on a global basis in order to better define their chemical

  20. Using chemical tracers in hillslope soils to estimate the importance of chemical denudation under

    E-Print Network [OSTI]

    Mudd, Simon Marius

    Using chemical tracers in hillslope soils to estimate the importance of chemical denudation under mass. The model includes both sediment transport and chemical denudation. A simplified two-phase model is developed; the two phases are a chemically immobile phase, which has far lower solubility than the bulk soil

  1. RAPID COMMUNICATIONS IN MASS SPECTROMETRY Rapid Commun. Mass Spectrom. 2005; 19: 287288

    E-Print Network [OSTI]

    strong acidic cation ligand exchanger: sulfonic Sartobind S acid (R-CH2-SO3 -) Minimum binding capacities

  2. Chemical Physics Letters 631632 (2015) 5965 Contents lists available at ScienceDirect

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    2015-01-01

    . The isotopically mixed reaction products were probed in situ via reflectron time-of-flight mass spectrometry a molecular elimination pathway forming formaldehyde (H2CO) plus nitrosylhydride (HNO) [reaction (3b)]. CH3NO2

  3. Human Plasma Proteome Analysis by Multidimensional Chromatography Prefractionation and Linear Ion Trap Mass

    E-Print Network [OSTI]

    Tian, Weidong

    to facilitate human plasma proteome research. Keywords: proteomics · human plasma · mass spectrometry · two the past decades of plasma proteome research works based on 2-DE:2,14-20 the highest quantity of identified

  4. CHEMICAL ENGINEERING AND MANUFACTURING CHEMICAL ENGINEERING

    E-Print Network [OSTI]

    Provancher, William

    CHEMICAL ENGINEERING AND MANUFACTURING CHEMICAL ENGINEERING Objective Chemical Engineers of chemicals. This lesson introduces students to one component of chemical engineering: food processing, and a chemical engineer 2. How chemical engineers are involved in food production 3. That chemical engineers need

  5. Chemical sensors

    DOE Patents [OSTI]

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1991-07-02

    Sensors responsive to small changes in the concentration of chemical species are disclosed. The sensors comprise a mechanochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment. They are operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical response. 9 figures.

  6. Micromachined chemical jet dispenser

    DOE Patents [OSTI]

    Swierkowski, S.P.

    1999-03-02

    A dispenser is disclosed for chemical fluid samples that need to be precisely ejected in size, location, and time. The dispenser is a micro-electro-mechanical systems (MEMS) device fabricated in a bonded silicon wafer and a substrate, such as glass or silicon, using integrated circuit-like fabrication technology which is amenable to mass production. The dispensing is actuated by ultrasonic transducers that efficiently produce a pressure wave in capillaries that contain the chemicals. The 10-200 {micro}m diameter capillaries can be arranged to focus in one spot or may be arranged in a larger dense linear array (ca. 200 capillaries). The dispenser is analogous to some ink jet print heads for computer printers but the fluid is not heated, thus not damaging certain samples. Major applications are in biological sample handling and in analytical chemical procedures such as environmental sample analysis, medical lab analysis, or molecular biology chemistry experiments. 4 figs.

  7. Micromachined chemical jet dispenser

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA)

    1999-03-02

    A dispenser for chemical fluid samples that need to be precisely ejected in size, location, and time. The dispenser is a micro-electro-mechanical systems (MEMS) device fabricated in a bonded silicon wafer and a substrate, such as glass or silicon, using integrated circuit-like fabrication technology which is amenable to mass production. The dispensing is actuated by ultrasonic transducers that efficiently produce a pressure wave in capillaries that contain the chemicals. The 10-200 .mu.m diameter capillaries can be arranged to focus in one spot or may be arranged in a larger dense linear array (.about.200 capillaries). The dispenser is analogous to some ink jet print heads for computer printers but the fluid is not heated, thus not damaging certain samples. Major applications are in biological sample handling and in analytical chemical procedures such as environmental sample analysis, medical lab analysis, or molecular biology chemistry experiments.

  8. Solvent Extraction of Chemical Attribution Signature Compounds from Painted Wall Board: Final Report

    SciTech Connect (OSTI)

    Wahl, Jon H.; Colburn, Heather A.

    2009-10-29

    This report summarizes work that developed a robust solvent extraction procedure for recovery of chemical attribution signature (CAS) compound dimethyl methyl phosphonate (DMMP) (as well as diethyl methyl phosphonate (DEMP), diethyl methyl phosphonothioate (DEMPT), and diisopropyl methyl phosphonate (DIMP)) from painted wall board (PWB), which was selected previously as the exposed media by the chemical attribution scientific working group (CASWG). An accelerated solvent extraction approach was examined to determine the most effective method of extraction from PWB. Three different solvent systems were examined, which varied in solvent strength and polarity (i.e., 1:1 dichloromethane : acetone,100% methanol, and 1% isopropanol in pentane) with a 1:1 methylene chloride : acetone mixture having the most robust and consistent extraction for four original target organophosphorus compounds. The optimum extraction solvent was determined based on the extraction efficiency of the target analytes from spiked painted wallboard as determined by gas chromatography x gas chromatography mass spectrometry (GCxGC-MS) analysis of the extract. An average extraction efficiency of approximately 60% was obtained for these four compounds. The extraction approach was further demonstrated by extracting and detecting the chemical impurities present in neat DMMP that was vapor-deposited onto painted wallboard tickets.

  9. Synthesis of multiferroic Er-Fe-O thin films by atomic layer and chemical vapor deposition

    SciTech Connect (OSTI)

    Mantovan, R., E-mail: roberto.mantovan@mdm.imm.cnr.it; Vangelista, S.; Wiemer, C.; Lamperti, A.; Tallarida, G. [Laboratorio MDM IMM-CNR, I-20864 Agrate Brianza (MB) (Italy); Chikoidze, E.; Dumont, Y. [GEMaC, Université de Versailles St. Quentin en Yvelines-CNRS, Versailles (France); Fanciulli, M. [Laboratorio MDM IMM-CNR, I-20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, Milano (Italy)

    2014-05-07

    R-Fe-O (R?=?rare earth) compounds have recently attracted high interest as potential new multiferroic materials. Here, we report a method based on the solid-state reaction between Er{sub 2}O{sub 3} and Fe layers, respectively grown by atomic layer deposition and chemical vapor deposition, to synthesize Er-Fe-O thin films. The reaction is induced by thermal annealing and evolution of the formed phases is followed by in situ grazing incidence X-ray diffraction. Dominant ErFeO{sub 3} and ErFe{sub 2}O{sub 4} phases develop following subsequent thermal annealing processes at 850?°C in air and N{sub 2}. Structural, chemical, and morphological characterization of the layers are conducted through X-ray diffraction and reflectivity, time-of-flight secondary ion-mass spectrometry, and atomic force microscopy. Magnetic properties are evaluated by magnetic force microscopy, conversion electron Mössbauer spectroscopy, and vibrating sample magnetometer, being consistent with the presence of the phases identified by X-ray diffraction. Our results constitute a first step toward the use of cost-effective chemical methods for the synthesis of this class of multiferroic thin films.

  10. Extending Penning trap mass measurements with SHIPTRAP to the heaviest elements

    SciTech Connect (OSTI)

    Block, M.; Ackermann, D.; Herfurth, F.; Hofmann, S.; Blaum, K.; Droese, C.; Marx, G.; Schweikhard, L.; Duellmann, Ch. E.; Eibach, M.; Eliseev, S.; Haettner, E.; Plass, W. R.; Scheidenberger, C.; Hessberger, F. P.; Ramirez, E. Minaya; Nesterenko, D.; and others

    2013-03-19

    Penning-trap mass spectrometry of radionuclides provides accurate mass values and absolute binding energies. Such mass measurements are sensitive indicators of the nuclear structure evolution far away from stability. Recently, direct mass measurements have been extended to the heavy elements nobelium (Z=102) and lawrencium (Z=103) with the Penning-trap mass spectrometer SHIPTRAP. The results probe nuclear shell effects at N=152. New developments will pave the way to access even heavier nuclides.

  11. Chemical sensors

    DOE Patents [OSTI]

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1992-06-09

    Sensors responsive to small changes in the concentration of chemical species are disclosed, comprising a mechanicochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment, either operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical or optical response, or adhered to a second inert polymeric strip, or doped with a conductive material. 12 figs.

  12. Development of a variable-temperature ion mobility/ time-of-flight mass spectrometer for separation of electronic isomers 

    E-Print Network [OSTI]

    Verbeck, Guido Fridolin

    2005-08-29

    The construction of a liquid nitrogen-cooled ion mobility spectrometer coupled with time-of-flight mass spectrometry was implemented to demonstrate the ability to discriminate between electronic isomers. Ion mobility allows for the separation...

  13. Chemical Occurrences

    Broader source: Energy.gov [DOE]

    Classification of Chemical Occurrence Reports into the following four classes: Occurrences characterized by serious energy release, injury or exposure requiring medical treatment, or severe environmental damage, Occurrences characterized by minor injury or exposure, or reportable environmental release, Occurrences that were near misses including notable safety violations and Minor occurrences.

  14. Chemical Evolution

    E-Print Network [OSTI]

    Francesca Matteucci

    2007-04-05

    In this series of lectures we first describe the basic ingredients of galactic chemical evolution and discuss both analytical and numerical models. Then we compare model results for the Milky Way, Dwarf Irregulars, Quasars and the Intra-Cluster- Medium with abundances derived from emission lines. These comparisons allow us to put strong constraints on the stellar nucleosynthesis and the mechanisms of galaxy formation.

  15. Application of Spatially Resolved High Resolution Crystal Spectrometry...

    Office of Scientific and Technical Information (OSTI)

    Crystal Spectrometry to ICF Plasmas Kenneth W. Hill, et. al. 70 PLASMA PHYSICS AND FUSION TECHNOLOGY High Temperature High Temperature High resolution (3; 10 000) 1D...

  16. The heat and mass transfer phenomena in micro-scale for drug diffusion to brain tissue, the simulation of oxygen/drug diffusion in a three dimensional capillary network, and a reduced chemical kinetic modeling of gas

    E-Print Network [OSTI]

    modeling of gas turbine combustion for Jet propellant-10 have been studied numerically. For the numerical, a computational fluid dynamics (CFD) model has been developed to simulate the blood flow and oxygen/drug diffusion agreement. Finally, a chemical kinetic mechanism of gas turbine combustion for Jet Propellant-10 has been

  17. Compact hydrogen/helium isotope mass spectrometer

    DOE Patents [OSTI]

    Funsten, Herbert O. (Los Alamos, NM); McComas, David J. (Los Alamos, NM); Scime, Earl E. (Morgantown, WV)

    1996-01-01

    The compact hydrogen and helium isotope mass spectrometer of the present invention combines low mass-resolution ion mass spectrometry and beam-foil interaction technology to unambiguously detect and quantify deuterium (D), tritium (T), hydrogen molecule (H.sub.2, HD, D.sub.2, HT, DT, and T.sub.2), .sup.3 He, and .sup.4 He concentrations and concentration variations. The spectrometer provides real-time, high sensitivity, and high accuracy measurements. Currently, no fieldable D or molecular speciation detectors exist. Furthermore, the present spectrometer has a significant advantage over traditional T detectors: no confusion of the measurements by other beta-emitters, and complete separation of atomic and molecular species of equivalent atomic mass (e.g., HD and .sup.3 He).

  18. Combined distance-of-flight and time-of-flight mass spectrometer

    DOE Patents [OSTI]

    Enke, Christie G; Ray, Steven J; Graham, Alexander W; Hieftje, Gary M; Barinaga, Charles J; Koppenaal, David W

    2014-02-11

    A combined distance-of-flight mass spectrometry (DOFMS) and time-of-flight mass spectrometry (TOFMS) instrument includes an ion source configured to produce ions having varying mass-to-charge ratios, a first detector configured to determine when each of the ions travels a predetermined distance, a second detector configured to determine how far each of the ions travels in a predetermined time, and a detector extraction region operable to direct portions of the ions either to the first detector or to the second detector.

  19. High-precision Penning trap mass measurements for tests of the Standard Model

    SciTech Connect (OSTI)

    Blaum, Klaus; Eliseev, Sergey; Nagy, Szilard

    2010-08-04

    With the nowadays achievable accuracy in Penning trap mass spectrometry on short-lived exotic nuclides as well as stable atoms, precision fundamental tests can be performed, among them a test of the Standard Model, in particular with regard to the weak interaction, the CPT symmetry conservation, and the unitarity of the Cabibbo-Kobayashi-Maskawa quark mixing matrix. In addition, accurate mass values of specific nuclides are important for neutrino physics. The presently best tests of the Standard Model with high-precision Penning trap mass spectrometry will be reviewed.

  20. Multifunctional ultra-high vacuum apparatus for studies of the interactions of chemical warfare agents on complex surfaces

    SciTech Connect (OSTI)

    Wilmsmeyer, Amanda R.; Morris, John R. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)] [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States); Gordon, Wesley O.; Mantooth, Brent A.; Lalain, Teri A. [Research and Technology Directorate, U.S. Army Edgewood Chemical Biological Center, Aberdeen Proving Ground, Maryland 21010 (United States)] [Research and Technology Directorate, U.S. Army Edgewood Chemical Biological Center, Aberdeen Proving Ground, Maryland 21010 (United States); Davis, Erin Durke [OptiMetrics, Inc., Abingdon, Maryland 21009 (United States)] [OptiMetrics, Inc., Abingdon, Maryland 21009 (United States)

    2014-01-15

    A fundamental understanding of the surface chemistry of chemical warfare agents is needed to fully predict the interaction of these toxic molecules with militarily relevant materials, catalysts, and environmental surfaces. For example, rules for predicting the surface chemistry of agents can be applied to the creation of next generation decontaminants, reactive coatings, and protective materials for the warfighter. Here, we describe a multifunctional ultra-high vacuum instrument for conducting comprehensive studies of the adsorption, desorption, and surface chemistry of chemical warfare agents on model and militarily relevant surfaces. The system applies reflection-absorption infrared spectroscopy, x-ray photoelectron spectroscopy, and mass spectrometry to study adsorption and surface reactions of chemical warfare agents. Several novel components have been developed to address the unique safety and sample exposure challenges that accompany the research of these toxic, often very low vapor pressure, compounds. While results of vacuum-based surface science techniques may not necessarily translate directly to environmental processes, learning about the fundamental chemistry will begin to inform scientists about the critical aspects that impact real-world applications.

  1. Nanometer scale elemental analysis in the helium ion microscope using time of flight spectrometry

    E-Print Network [OSTI]

    Klingner, Nico; Hlawacek, Gregor; von Borany, Johannes; Notte, John; Huang, Jason; Facsko, Stefan

    2015-01-01

    Time of flight Rutherford backscattering spectrometry (ToF-RBS) was successfully implemented in a helium ion microscope (HIM). Its integration introduces the ability to perform laterally resolved elemental analysis as well as elemental depth profiling on the nm scale. A lateral resolution of $\\leq$ 54 nm and an energy resolution of $\\Delta E \\leq$ 1.5 keV $(\\Delta E/E=5.4\\%)$ are achieved. By using the energy of the backscattered particles for contrast generation, we introduce a new imaging method to the HIM allowing direct elemental mapping as well as local spectrometry. In addition laterally resolved time of flight secondary ion mass spectrometry (ToF-SIMS) can be performed with the same setup. Time of flight is implemented by pulsing the primary ion beam. This is achieved in a cost effective and minimal invasive way that does not influence the high resolution capabilities of the microscope when operating in standard secondary electron (SE) imaging mode. This technique can thus be easily adapted to existing...

  2. Neutron spectrometry for ${\\rm UF}_6$ enrichment verification in storage cylinders

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mengesha, Wondwosen; Kiff, Scott D.

    2015-01-29

    Verification of declared UF6 enrichment and mass in storage cylinders is of great interest in nuclear material nonproliferation. Nondestructive assay (NDA) techniques are commonly used for safeguards inspections to ensure accountancy of declared nuclear materials. Common NDA techniques used include gamma-ray spectrometry and both passive and active neutron measurements. In the present study, neutron spectrometry was investigated for verification of UF6 enrichment in 30B storage cylinders based on an unattended and passive measurement approach. MCNP5 and Geant4 simulated neutron spectra, for selected UF6 enrichments and filling profiles, were used in the investigation. The simulated neutron spectra were analyzed using principalmore »component analysis (PCA). The PCA technique is a well-established technique and has a wide area of application including feature analysis, outlier detection, and gamma-ray spectral analysis. Results obtained demonstrate that neutron spectrometry supported by spectral feature analysis has potential for assaying UF6 enrichment in storage cylinders. The results from the present study also showed that difficulties associated with the UF6 filling profile and observed in other unattended passive neutron measurements can possibly be overcome using the approach presented.« less

  3. Laser mass spectrometric detection of extraterrestrial aromatic molecules: Mini-review and examination

    E-Print Network [OSTI]

    Zare, Richard N.

    Laser mass spectrometric detection of extraterrestrial aromatic molecules: MiniLafferty, Cornell University, Ithaca, NY, and approved May 20, 2008 (received for review February 28, 2008) Laser of organic compounds in extraterrestrial materials. Using microprobe two-step laser mass spectrometry ( L2MS

  4. Interpretation of snow properties from imaging spectrometry Jeff Dozier a,

    E-Print Network [OSTI]

    Kurapov, Alexander

    Interpretation of snow properties from imaging spectrometry Jeff Dozier a, , Robert O. Green b in revised form 11 June 2007 Accepted 27 July 2007 Available online xxxx Keywords: Snow Remote sensing Imaging spectrometry Snow is among the most "colorful" materials in nature, but most of the variability

  5. Pathway confirmation and flux analysis of central metabolicpathways in Desulfovibrio vulgaris Hildenborough using gaschromatography-mass spectrometry and fourier transform-ion cyclotronresonance mass spectrometry

    SciTech Connect (OSTI)

    Tang, Yinjie; Pingitore, Francesco; Mukhopadhyay, Aindrila; Phan,Richard; Hazen, Terry C.; Keasling, Jay D.

    2006-07-11

    It has been proposed that during growth under anaerobic oroxygen-limited conditions Shewanella oneidensis MR-1 uses theserine-isocitrate lyase pathway common to many methylotrophic anaerobes,in which formaldehyde produced from pyruvate is condensed with glycine toform serine. The serine is then transformed through hydroxypyruvate andglycerate to enter central metabolism at phosphoglycerate. To examine itsuse of the serine-isocitrate lyase pathway under anaerobic conditions, wegrew S. oneidensis MR-1 on [1-13C]lactate as the sole carbon source witheither trimethylamine N-oxide (TMAO) or fumarate as an electron acceptor.Analysis of cellular metabolites indicates that a large percentage(>75 percent) of lactate was partially oxidized to either acetate orpyruvate. The 13C isotope distributions in amino acids and other keymetabolites indicate that, under anaerobic conditions, a complete serinepathway is not present, and lactate is oxidized via a highly reversibleserine degradation pathway. The labeling data also suggest significantactivity in the anaplerotic (malic enzyme and phosphoenolpyruvatecarboxylase) and glyoxylate shunt (isocitrate lyase and malate synthase)reactions. Although the tricarboxylic acid (TCA) cycle is often observedto be incomplete in many other anaerobes (absence of 2-oxoglutaratedehydrogenase activity), isotopic labeling supports the existence of acomplete TCA cycle in S. oneidensis MR-1 under TMAO reductioncondition.

  6. Pathway confirmation and flux analysis of central metabolic pathways in Desulfovibrio vulgaris Hildenborough using gas chromatography-mass spectrometry and fourier transform-ion cyclotron resonance mass spectrometry

    E-Print Network [OSTI]

    Tang, Yinjie

    2010-01-01

    the second flow into gluconeogenesis and the PP pathway; andBiomass (Phe, Tyr, Trp) Gluconeogenesis Biomass (Ser, Gly,

  7. Application of Surface Analysis Methods to Nanomaterials: Summaryof ISO/TC 201 Technical Report: ISO 14187:2011 -Surface Chemical Analysis- Characterization of Nanomaterials

    SciTech Connect (OSTI)

    Baer, Donald R.

    2012-09-01

    ISO Technical Report (TR) 14187 provides an introduction to (and examples of) the information that can be obtained about nanostructured materials using surface-analysis tools. In addition, both general issues and challenges associated with characterising nanostructured materials and the specific opportunities and challenges associated with individual analytical methods are identified. As the size of objects or components of materials approaches a few nanometres, the distinctions among 'bulk', 'surface' and 'particle' analysis blur. This Technical Report focuses on issues specifically relevant to surface chemical analysis of nanostructured materials. The report considers a variety of analysis methods but focuses on techniques that are in the domain of ISO/TC 201 including Auger electron spectroscopy, X-ray photoelectron spectroscopy, secondary ion mass spectrometry, and scanning probe microscopy. Measurements of nanoparticle surface properties such as surface potential that are often made in a solution are not discussed.

  8. Study of impurity distribution in mechanically polished, chemically treated and ultra-high vacuum degassed pure Niobium samples using TOFSIMS technique

    E-Print Network [OSTI]

    Bose, A

    2015-01-01

    The performance of Superconducting radio frequency cavities (SCRF) are highly dependent on the surface treatment processes, which in turn is influenced by the chemistry within the penetration depth of Niobium (Nb). The present study analyses various impurities within the RF penetration depth (~50nm) of Nb samples treated by SCRF cavity processing techniques like colloidal silica polishing (simulating centrifugal barrel polishing), buffer chemical polishing (BCP), high pressure rinsing (HPR) and degassing under ultra high vacuum (UHV) condition at 600{\\deg}C for 10hrs. Various modes of Time of flight secondary ion mass spectrometry (TOFSIMS) technique was employed to study the effect of the above treatments on the vast spectrum of impurities that include interstitials, hydrocarbons, oxides, acidic residuals, reaction products and metallic impurities. UHV degassing treatment was the only treatment capable of reducing hydrogen contamination, but, it led to extensive oxygen, carbon and metallic impurities in the ...

  9. Quark Masses

    SciTech Connect (OSTI)

    Gasser, Juerg

    2005-10-26

    In my talk, I reviewed some basic aspects of quark masses: what do they mean, how can they be determined, what is our present knowledge on them. The talk was addressed to non specialists in the field, and so is this write up.

  10. Chemical Science

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecoveryplanning CareerNationalCNMSTHEmaterials |Chemical

  11. In Situ SIMS and IR Spectroscopy of Well-Defined Surfaces Prepared by Soft Landing of Mass-Selected Ions

    SciTech Connect (OSTI)

    Johnson, Grant E.; Gunaratne, Kalupathirannehelage Don D.; Laskin, Julia

    2014-06-16

    Soft landing of mass-selected ions onto surfaces is a powerful approach for the highly-controlled preparation of materials that are inaccessible using conventional synthesis techniques. Coupling soft landing with in situ characterization using secondary ion mass spectrometry (SIMS) and infrared reflection absorption spectroscopy (IRRAS) enables analysis of well-defined surfaces under clean vacuum conditions. The capabilities of three soft-landing instruments constructed in our laboratory are illustrated for the representative system of surface-bound organometallics prepared by soft landing of mass-selected ruthenium tris(bipyridine) dications, [Ru(bpy)3]2+, onto carboxylic acid terminated self-assembled monolayer surfaces on gold (COOH-SAMs). In situ time-of-flight (TOF)-SIMS provides insight into the reactivity of the soft-landed ions. In addition, the kinetics of charge reduction, neutralization and desorption occurring on the COOH-SAM both during and after ion soft landing are studied using in situ Fourier transform ion cyclotron resonance (FT-ICR)-SIMS measurements. In situ IRRAS experiments provide insight into how the structure of organic ligands surrounding metal centers is perturbed through immobilization of organometallic ions on COOH-SAM surfaces by soft landing. Collectively, the three instruments provide complementary information about the chemical composition, reactivity and structure of well-defined species supported on surfaces.

  12. GOMA 6.0 : a full-Newton finite element program for free and moving boundary problems with coupled fluid/solid momentum, energy, mass, and chemical species transport : user%3CU%2B2019%3Es guide.

    SciTech Connect (OSTI)

    Schunk, Peter Randall; Rao, Rekha Ranjana; Chen, Ken Shuang; Labreche, Duane A.; Sun, Amy Cha-Tien; Hopkins, Matthew Morgan; Moffat, Harry K.; Roach, Robert Allen; Hopkins, Polly L.; Notz, Patrick K.; Roberts, Scott Alan; Sackinger, Philip A.; Subia, Samuel Ramirez; Wilkes, Edward Dean; Baer, Thomas A.; Noble, David R.; Secor, Robert B.

    2013-07-01

    Goma 6.0 is a finite element program which excels in analyses of multiphysical processes, particularly those involving the major branches of mechanics (viz. fluid/solid mechanics, energy transport and chemical species transport). Goma is based on a full-Newton-coupled algorithm which allows for simultaneous solution of the governing principles, making the code ideally suited for problems involving closely coupled bulk mechanics and interfacial phenomena. Example applications include, but are not limited to, coating and polymer processing flows, super-alloy processing, welding/soldering, electrochemical processes, and solid-network or solution film drying. This document serves as a user's guide and reference.

  13. Method and apparatuses for ion cyclotron spectrometry

    DOE Patents [OSTI]

    Dahl, David A. (Idaho Falls, ID); Scott, Jill R. (Idaho Falls, ID); McJunkin, Timothy R. (Idaho Falls, ID)

    2012-03-06

    An ion cyclotron spectrometer may include a vacuum chamber that extends at least along a z-axis and means for producing a magnetic field within the vacuum chamber so that a magnetic field vector is generally parallel to the z-axis. The ion cyclotron spectrometer may also include means for producing a trapping electric field within the vacuum chamber. The trapping electric field may comprise a field potential that, when taken in cross-section along the z-axis, includes at least one section that is concave down and at least one section that is concave up so that ions traversing the field potential experience a net magnetron effect on a cyclotron frequency of the ions that is substantially equal to zero. Other apparatuses and a method for performing ion cyclotron spectrometry are also disclosed herein.

  14. Chemical Accelerators The phrase "chemical accelerators"

    E-Print Network [OSTI]

    Meetings Chemical Accelerators The phrase "chemical accelerators" is scarcely older than for one or two dozen people grew to include nearly a hundred. Chemical accelerators is a name sug- gested by one of us for devices that produce beams of chemically interesting species at relative kinetic

  15. Method of trivalent chromium concentration determination by atomic spectrometry

    DOE Patents [OSTI]

    Reheulishvili, Aleksandre N. (Tbilisi, 0183, GE); Tsibakhashvili, Neli Ya. (Tbilisi, 0101, GE)

    2006-12-12

    A method is disclosed for determining the concentration of trivalent chromium Cr(III) in a sample. The addition of perchloric acid has been found to increase the atomic chromium spectrometric signal due to Cr(III), while leaving the signal due to hexavalent chromium Cr(VI) unchanged. This enables determination of the Cr(III) concentration without pre-concentration or pre-separation from chromium of other valences. The Cr(III) concentration may be measured using atomic absorption spectrometry, atomic emission spectrometry or atomic fluorescence spectrometry.

  16. P MATRIX PROPERTIES, INJECTIVITY AND STABILITY IN CHEMICAL REACTION SYSTEMS

    E-Print Network [OSTI]

    Banaji,. Murad

    P MATRIX PROPERTIES, INJECTIVITY AND STABILITY IN CHEMICAL REACTION SYSTEMS MURAD BANAJI§, PETE. Chemical reactions; P matrices; Injectivity; Stability; Mass action AMS subject classifications. 80A30; 15A48; 34D30 1. Introduction. In this paper we will study chemical reaction systems, and systems derived

  17. Plasma Mass Filters For Nuclear Waste Reprocessing

    SciTech Connect (OSTI)

    Abraham J. Fetterman and Nathaniel J. Fisch

    2011-05-26

    Practical disposal of nuclear waste requires high-throughput separation techniques. The most dangerous part of nuclear waste is the fission product, which contains the most active and mobile radioisotopes and produces most of the heat. We suggest that the fission products could be separated as a group from nuclear waste using plasma mass filters. Plasmabased processes are well suited to separating nuclear waste, because mass rather than chemical properties are used for separation. A single plasma stage can replace several stages of chemical separation, producing separate streams of bulk elements, fission products, and actinoids. The plasma mass filters may have lower cost and produce less auxiliary waste than chemical processing plants. Three rotating plasma configurations are considered that act as mass filters: the plasma centrifuge, the Ohkawa filter, and the asymmetric centrifugal trap.

  18. Plasma Mass Filters For Nuclear Waste Reprocessing

    SciTech Connect (OSTI)

    Abraham J. Fetterman and Nathaniel J. Fisch

    2011-05-25

    Practical disposal of nuclear waste requires high-throughput separation techniques. The most dangerous part of nuclear waste is the fission product, which contains the most active and mobile radioisotopes and produces most of the heat. We suggest that the fission products could be separated as a group from nuclear waste using plasma mass filters. Plasmabased processes are well suited to separating nuclear waste, because mass rather than chemical properties are used for separation. A single plasma stage can replace several stages of chemical separation, producing separate streams of bulk elements, fission products, and actinoids. The plasma mass filters may have lower cost and produce less auxiliary waste than chemical processing plants. Three rotating plasma configurations are considered that act as mass filters: the plasma centrifuge, the Ohkawa filter, and the asymmetric centrifugal trap.

  19. Mass Transport within Soils

    SciTech Connect (OSTI)

    McKone, Thomas E.

    2009-03-01

    Contaminants in soil can impact human health and the environment through a complex web of interactions. Soils exist where the atmosphere, hydrosphere, geosphere, and biosphere converge. Soil is the thin outer zone of the earth's crust that supports rooted plants and is the product of climate and living organisms acting on rock. A true soil is a mixture of air, water, mineral, and organic components. The relative proportions of these components determine the value of the soil for agricultural and for other human uses. These proportions also determine, to a large extent, how a substance added to soil is transported and/or transformed within the soil (Spositio, 2004). In mass-balance models, soil compartments play a major role, functioning both as reservoirs and as the principal media for transport among air, vegetation, surface water, deeper soil, and ground water (Mackay, 2001). Quantifying the mass transport of chemicals within soil and between soil and atmosphere is important for understanding the role soil plays in controlling fate, transport, and exposure to multimedia pollutants. Soils are characteristically heterogeneous. A trench dug into soil typically reveals several horizontal layers having different colors and textures. As illustrated in Figure 1, these multiple layers are often divided into three major horizons: (1) the A horizon, which encompasses the root zone and contains a high concentration of organic matter; (2) the B horizon, which is unsaturated, lies below the roots of most plants, and contains a much lower organic carbon content; and (3) the C horizon, which is the unsaturated zone of weathered parent rock consisting of bedrock, alluvial material, glacial material, and/or soil of an earlier geological period. Below these three horizons lies the saturated zone - a zone that encompasses the area below ground surface in which all interconnected openings within the geologic media are completely filled with water. Similarly to the unsaturated zone with three major horizons, the saturated zone can be further divided into other zones based on hydraulic and geologic conditions. Wetland soils are a special and important class in which near-saturation conditions exist most of the time. When a contaminant is added to or formed in a soil column, there are several mechanisms by which it can be dispersed, transported out of the soil column to other parts of the environment, destroyed, or transformed into some other species. Thus, to evaluate or manage any contaminant introduced to the soil column, one must determine whether and how that substance will (1) remain or accumulate within the soil column, (2) be transported by dispersion or advection within the soil column, (3) be physically, chemically, or biologically transformed within the soil (i.e., by hydrolysis, oxidation, etc.), or (4) be transported out of the soil column to another part of the environment through a cross-media transfer (i.e., volatilization, runoff, ground water infiltration, etc.). These competing processes impact the fate of physical, chemical, or biological contaminants found in soils. In order to capture these mechanisms in mass transfer models, we must develop mass-transfer coefficients (MTCs) specific to soil layers. That is the goal of this chapter. The reader is referred to other chapters in this Handbook that address related transport processes, namely Chapter 13 on bioturbation, Chapter 15 on transport in near-surface geological formations, and Chapter 17 on soil resuspention. This chapter addresses the following issues: the nature of soil pollution, composition of soil, transport processes and transport parameters in soil, transformation processes in soil, mass-balance models, and MTCs in soils. We show that to address vertical heterogeneity in soils in is necessary to define a characteristic scaling depth and use this to establish process-based expressions for soil MTCs. The scaling depth in soil and the corresponding MTCs depend strongly on (1) the composition of the soil and physical state of the soil, (2) the chemical and physic

  20. Compact mass spectrometer for plasma discharge ion analysis

    DOE Patents [OSTI]

    Tuszewski, Michel G. (Los Alamos, NM)

    1997-01-01

    A mass spectrometer and methods for mass spectrometry which are useful in characterizing a plasma. This mass spectrometer for determining type and quantity of ions present in a plasma is simple, compact, and inexpensive. It accomplishes mass analysis in a single step, rather than the usual two-step process comprised of ion extraction followed by mass filtering. Ions are captured by a measuring element placed in a plasma and accelerated by a known applied voltage. Captured ions are bent into near-circular orbits by a magnetic field such that they strike a collector, producing an electric current. Ion orbits vary with applied voltage and proton mass ratio of the ions, so that ion species may be identified. Current flow provides an indication of quantity of ions striking the collector.

  1. Compact mass spectrometer for plasma discharge ion analysis

    DOE Patents [OSTI]

    Tuszewski, M.G.

    1997-07-22

    A mass spectrometer and methods are disclosed for mass spectrometry which are useful in characterizing a plasma. This mass spectrometer for determining type and quantity of ions present in a plasma is simple, compact, and inexpensive. It accomplishes mass analysis in a single step, rather than the usual two-step process comprised of ion extraction followed by mass filtering. Ions are captured by a measuring element placed in a plasma and accelerated by a known applied voltage. Captured ions are bent into near-circular orbits by a magnetic field such that they strike a collector, producing an electric current. Ion orbits vary with applied voltage and proton mass ratio of the ions, so that ion species may be identified. Current flow provides an indication of quantity of ions striking the collector. 7 figs.

  2. Higher-Order Mass Defect Analysis for Mass Spectra of Complex Organic Mixtures

    SciTech Connect (OSTI)

    Roach, Patrick J.; Laskin, Julia; Laskin, Alexander

    2011-06-15

    Higher-order mass defect analysis is introduced as a unique formula assignment and visualization method for the analysis of complex mass spectra. This approach is an extension of the concepts of Kendrick mass transformation widely used for identification of homologous compounds differing only by a number of base units (e.g., CH2, H2, O, CH2O, etc.) in complex mixtures. We present an iterative renormalization routine for defining higher order homologous series and multidimensional clustering of mass spectral features. This approach greatly simplifies visualization of complex mass spectra and increases the number of chemical formulae that can be confidently assigned for given mass accuracy. The potential for using higher-order mass defects for data reduction and visualization is shown. Higher-order mass defect analysis is described and demonstrated through third-order analysis of a de-isotoped high-resolution mass spectrum of crude oil containing nearly 13,000 peaks.

  3. Toward a Fieldable Atomic Mass Spectrometer for Safeguards Applications: Sample Preparation and Ionization

    SciTech Connect (OSTI)

    Barinaga, Charles J.; Hager, George J.; Hart, Garret L.; Koppenaal, David W.; Marcus, R. Kenneth; Jones, Sarah MH; Manard, Benjamin T.

    2014-10-31

    The International Atomic Energy Agency’s (IAEA’s) long-term research and development plan calls for the development of new methods to detect misuse at nuclear fuel cycle facilities such as reprocessing and enrichment plants. At enrichment plants, for example, the IAEA’s contemporary safeguards approaches are based on a combination of routine and random inspections that include collection of UF6 samples from in-process material and selected cylinders for subsequent analyses. These analyses include destructive analysis (DA) in a laboratory (typically by mass spectrometry [MS]) for isotopic characterization, and environmental sampling (ES) for subsequent laboratory elemental and isotopic analysis (also both typically by MS). One area of new method development includes moving this kind of isotope ratio analytical capability for DA and ES activities into the field. Some of the reasons for these developments include timeliness of results, avoidance of hazardous material shipments, and guidance for additional sample collecting. However, this capability does not already exist for several reasons, such as that most lab-based chemical and instrumental methods rely on laboratory infrastructure (highly trained staff, power, space, hazardous material handling, etc.) and require significant amounts of consumables (power, compressed gases, etc.). In addition, there are no currently available, fieldable instruments for atomic or isotope ratio analysis. To address these issues, Pacific Northwest National Laboratory (PNNL) and collaborator, Clemson University, are studying key areas that limit the fieldability of isotope ratio mass spectrometry for atomic ions: sample preparation and ionization, and reducing the physical size of a fieldable mass spectrometer. PNNL is seeking simple and robust techniques that could be effectively used by inspectors who may have no expertise in analytical MS. In this report, we present and describe the preliminary findings for three candidate techniques: matrix-assisted laser desorption/ionization (MALDI) MS, liquid sampling-atmospheric pressure glow discharge (LS-APGD), and laser ablation/ionization (LAI) MS at atmospheric pressure. Potential performance metrics for these techniques will be presented, including detectability, response, isotope ratio accuracy and precision, and ease of use.

  4. CHEMICAL ENGINEERING Curriculum Notes

    E-Print Network [OSTI]

    Mohan, Chilukuri K.

    CHEMICAL ENGINEERING Curriculum Notes 2013-2014 1. Chemical engineering students must complete not included in the required chemical engineering curriculum. All technical electives are subject to approval be in chemical engineering. 2. Chemical engineering students must complete a minimum of 18 credits in the Social

  5. Chemical Engineering Science 63 (2008) 856861 www.elsevier.com/locate/ces

    E-Print Network [OSTI]

    2008-01-01

    Chemical Engineering Science 63 (2008) 856­861 www.elsevier.com/locate/ces Determination of mass Department of Chemical and Environmental Engineering, University of California, Riverside, CA 92521, USA correlations have been used to predict gas and liquid mass transfer coefficients in chemical engineering

  6. Safeguards Verification Measurements using Laser Ablation, Absorbance Ratio Spectrometry in Gaseous Centrifuge Enrichment Plants

    SciTech Connect (OSTI)

    Anheier, Norman C.; Cannon, Bret D.; Kulkarni, Gourihar R.; Munley, John T.; Nelson, Danny A.; Qiao, Hong; Phillips, Jon R.

    2012-07-17

    Laser Ablation Absorbance Ratio Spectrometry (LAARS) is a new verification measurement technology under development at the US Department of Energy (DOE) Pacific Northwest National Laboratory (PNNL). LAARS uses three lasers to ablate and then measure the relative isotopic abundance of uranium compounds. An ablation laser is tightly focused on uranium-bearing solids, producing a small atomic uranium vapor plume. Two collinear wavelength-tuned spectrometry lasers transit through the plume and the absorbance of U-235 and U-238 isotopes are measured to determine U-235 enrichment. The measurement is independent of chemical form and degree of dilution with nuisance dust and other materials. LAARS has high relative precision and detection limits approaching the femtogram range for U-235. The sample is scanned and assayed point-by-point at rates reaching 1 million measurements/hour, enabling LAARS to detect and analyze uranium in trace samples. The spectrometer is assembled using primarily commercially available components and features a compact design and automated analysis.Two specific gaseous centrifuge enrichment plant (GCEP) applications of the spectrometer are currently under development: 1) LAARS-Environmental Sampling (ES), which collects and analyzes aerosol particles for GCEP misuse detection and 2) LAARS-Destructive Assay (DA), which enables onsite enrichment DA sample collection and analysis for protracted diversion detection. The two applications propose game-changing technological advances in GCEP safeguards verification.

  7. International Journal of Mass Spectrometry 267 (2007) 8997 One-photon mass-analyzed threshold ionization spectroscopy (MATI)

    E-Print Network [OSTI]

    Kim, Myung Soo

    2007-01-01

    ionization (MATI) spectrum of cis-C2H2Cl2 was obtained by using vacuum ultravio- let radiation generated in the spectrum was 9.6578 ± 0.0006 eV. Ten vibrational fundamentals for the cation were identified. Most are ionized by electric field pulse. ZEKE and MATI spectra are obtained by recording the electron and ion

  8. Expanding the toolbox of tandem mass spectrometry with algorithms to identify mass spectra from more than one peptide

    E-Print Network [OSTI]

    Wang, Jian

    statistical signi?cance of PSM, we propose to extend the MS-for a Peptide-spectrum-match (PSM) as the sum of scores ofPPSM is converted into a PSM by considering the ?rst peptide

  9. Spectrometry of the Earth using Neutrino Oscillations

    E-Print Network [OSTI]

    Rott, Carsten; Bose, Debanjan

    2015-01-01

    The unknown constituents of the interior of our home planet have provoked the human imagination and driven scientific exploration. We herein demonstrate that large neutrino detectors could be used in the near future to significantly improve our understanding of the Earth's inner chemical composition. Neutrinos, which are naturally produced in the atmosphere, traverse the Earth and undergo oscillations that depend on the Earth's electron density. The Earth's chemical composition can be determined by combining observations from large neutrino detectors with seismic measurements of the Earth's matter density. We present a method that will allow us to perform a measurement that can distinguish between composition models of the outer core. We show that the next-generation large-volume neutrino detectors can provide sufficient sensitivity to reject outer core models with large hydrogen content and thereby demonstrate the potential of this novel method. In the future, dedicated instruments could be capable of distin...

  10. Laser induced chemical reactions

    E-Print Network [OSTI]

    Orel, Ann E.

    2010-01-01

    the simplest prototype chemical reaction, and since it is soLASER ENHANCEMENT OF CHEMICAL REACTIONS A. B. C. D. E.Laser Inhibition of Chemical Reaction Effect of Isotopic

  11. Microfluidic chemical reaction circuits

    DOE Patents [OSTI]

    Lee, Chung-cheng (Irvine, CA); Sui, Guodong (Los Angeles, CA); Elizarov, Arkadij (Valley Village, CA); Kolb, Hartmuth C. (Playa del Rey, CA); Huang, Jiang (San Jose, CA); Heath, James R. (South Pasadena, CA); Phelps, Michael E. (Los Angeles, CA); Quake, Stephen R. (Stanford, CA); Tseng, Hsian-rong (Los Angeles, CA); Wyatt, Paul (Tipperary, IE); Daridon, Antoine (Mont-Sur-Rolle, CH)

    2012-06-26

    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  12. Sandia Energy - Chemical Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Dynamics Home Transportation Energy Predictive Simulation of Engines Combustion Chemistry Chemical Dynamics Chemical DynamicsAshley Otero2015-10-28T02:45:37+00:00...

  13. Evolution of organic aerosol mass spectra upon heating: implications for OA phase and partitioning behavior

    SciTech Connect (OSTI)

    UC Davis; Cappa, Christopher D.; Wilson, Kevin R.

    2010-10-28

    Vacuum Ultraviolet (VUV) photoionization mass spectrometry has been used to measure the evolution of chemical composition for two distinct organic aerosol types as they are passed through a thermodenuder at different temperatures. The two organic aerosol types considered are primary lubricating oil (LO) aerosol and secondary aerosol from the alpha-pinene + O3 reaction (alphaP). The evolution of the VUV mass spectra for the two aerosol types with temperature are observed to differ dramatically. For LO particles, the spectra exhibit distinct changes with temperature in which the lower m/z peaks, corresponding to compounds with higher vapor pressures, disappear more rapidly than the high m/z peaks. In contrast, the alphaP aerosol spectrum is essentially unchanged by temperature even though the particles experience significant mass loss due to evaporation. The variations in the LO spectra are found to be quantitatively in agreement with expectations from absorptive partitioning theory whereas the alphaP spectra suggest that the evaporation of alphaP derived aerosol appears to not be governed by partitioning theory. We postulate that this difference arises from the alphaP particles existing as in a glassy state instead of having the expected liquid-like behavior. To reconcile these observations with decades of aerosol growth measurements, which indicate that OA formation is described by equilibrium partitioning, we present a conceptual model wherein the secondary OA is formed and then rapidly converted from an absorbing form to a non-absorbing form. The results suggest that although OA growth may be describable by equilibrium partitioning theory, the properties of organic aerosol once formed may differ significantly from the properties determined in the equilibrium framework.

  14. ITP Chemicals: Chemical Industry of the Future: New Biocatalysts...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chemical Industry of the Future: New Biocatalysts: Essential Tools for a Sustainable 21st Century Chemical Industry ITP Chemicals: Chemical Industry of the Future: New...

  15. Institute of Chemical Engineering and High Temperature Chemical...

    Open Energy Info (EERE)

    Institute of Chemical Engineering and High Temperature Chemical Processes ICEHT Jump to: navigation, search Name: Institute of Chemical Engineering and High Temperature Chemical...

  16. Automated LEPS (low-energy photon spectrometry) system using a robotic sample changer

    SciTech Connect (OSTI)

    Delmastro, J.R.; Wade, M.A.; Dykes, F.W. (Westinghouse Idaho Nuclear Company, Idaho Falls (USA)); Lewis, A.L. (ARAMCO, Dhahran (Saudi Arabia))

    1989-11-01

    At the Idaho Chemical Processing Plant, effluent waste streams are regularly monitored for {sup 129}I. After sample preparation, a filter paper containing the separated radioiodine is mounted on an aluminum backing card for ease in handling. The card is loaded onto a low-energy photon detector and counted for {approximately}2 h with a Nuclear Data ND6700 spectrometer. After the counting is complete, the ND6700 system analyzes the spectrum to determine the quantity of {sup 129}I in the sample. The {sup 129}I in a typical waste stream sample is determined by counting four separate samples, i.e., duplicates of the waste stream sample, a blank, and an unknown quality control sample. The need arose to process large numbers of these samples. To improve sample throughput and permit unattended counting of these samples, a totally automated low-energy photon spectrometry (LEPS) system was developed to perform all the sample handling and analysis operations.

  17. Chemical Industry Corrosion Management

    SciTech Connect (OSTI)

    2003-02-01

    Improved Corrosion Management Could Provide Significant Cost and Energy Savings for the Chemical Industry. In the chemical industry, corrosion is often responsible for significant shutdown and maintenance costs.

  18. Enhanced Chemical Cleaning

    Office of Environmental Management (EM)

    Enhanced Chemical Cleaning Renee H. Spires Enhanced Chemical Cleaning Project Manager July 29, 2009 Tank Waste Corporate Board 2 Objective Provide an overview of the ECC process...

  19. Interactions between ingredients in IMX-101: Reactive Chemical Processes Control Insensitive Munitions Properties

    SciTech Connect (OSTI)

    Maharrey, Sean P.; Wiese-Smith, Deneille; Highley, Aaron M.; Behrens, Richard; Kay, Jeffrey J

    2014-03-01

    Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS) measurements have been conducted on a new Insensitive Munitions (IM) formulation. IMX-101 is the first explosive to be fully IM qualified under new NATO STANAG guidelines for fielded munitions. The formulation uses dinitroanisole (DNAN) as a new melt cast material to replace TNT, and shows excellent IM performance when formulated with other energetic ingredients. The scope of this work is to explain this superior IM performance by investigating the reactive processes occurring in the material when subjected to a well-controlled thermal environment. The dominant reactive processes observed were a series of complex chemical interactions between the three main ingredients (DNAN, NQ, and NTO) that occurs well below the onset of the normal decomposition process of any of the individual ingredients. This process shifts the thermal response of the formulations to a much lower temperature, where the kinetically controlled reaction processes are much slower. This low temperature shift has the effect of allowing the reactions to consume the reactive solids (NQ, NTO) well before the reaction rates increase and reach thermal runaway, resulting in a relatively benign response to the external stimuli. The main findings on the interaction processes are presented.

  20. Characterizing Pleiotropic Effects of Glucocorticoids in Mice Using Heavy Water Labeling and Mass Spectrometry

    E-Print Network [OSTI]

    Roohk, Donald Jason

    2011-01-01

    de novo lipogenesis: DNL; dual energy X-ray absorptiometry:analysis using dual energy X-ray absorptiometry (DEXA) andWT; dexamethasone: DEX; dual energy X-ray absorptiometry:

  1. A gas chromatography/combustion/isotope ratio mass spectrometry system for high-precision

    E-Print Network [OSTI]

    Fischer, Hubertus

    atmospheric composition can be reconstructed by the analysis of air enclosures in polar ice cores which

  2. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    E-Print Network [OSTI]

    Suen, Timothy Wu

    2012-01-01

    Treaty on the Non-Proliferation of Nuclear Weapons (NPT)”,for Nuclear Attribution and Non-Proliferation Applications”,of nuclear safeguards, as detailed in the Non-Proliferation

  3. Studies of Atmospheric Chemistry and Reaction Mechanisms Using Optical Spectroscopy and Mass Spectrometry

    E-Print Network [OSTI]

    Liu, Yingdi

    2011-01-01

    was controlled by a needle valve and passing through a waterpassing the water bubbler. By carefully control the needle valve,

  4. OpenMSI: A High-Performance Web-Based Platform for Mass Spectrometry Imaging

    E-Print Network [OSTI]

    Rubel, Oliver

    2014-01-01

    Research Scienti?c Computing Center (NERSC), Ecosystems and Networks Integrated with Genes and Molecular Assemblies (ENIGMA), and the Low Dose RadiationResearch Scientific Computing Center (NERSC), Ecosystems and Networks Integrated with Genes and Molecular Assemblies (ENIGMA), and the Low Dose Radiation

  5. Development and application of mass spectrometry-based metabolomics methods for disease biomarker identification

    E-Print Network [OSTI]

    Tong, Lily Victoria

    2008-01-01

    Human societies face diverse health challenges including a rapidly aging population, rising incidence of metabolic disease, and increasing antibiotic resistance. These problems involve complex interactions between genes ...

  6. Kinetics of laser pulse vaporization of uranium dioxide by mass spectrometry

    SciTech Connect (OSTI)

    Tsai, C.

    1981-11-01

    Safety analyses of nuclear reactors require knowledge of the evaporation behavior of UO/sub 2/ at temperatures well above the melting point of 3140 K. In this study, rapid transient heating of a small spot on a UO/sub 2/ specimen was accomplished by a laser pulse, which generates a surface temperature excursion. This in turn vaporizes the target surface and the gas expands into vacuum. The surface temperature transient was monitored by a fast-response automatic optical pyrometer. The maximum surface temperatures investigated range from approx. 3700 K to approx. 4300 K. A computer program was developed to simulate the laser heating process and calculate the surface temperature evolution. The effect of the uncertainties of the high temperature material properties on the calculation was included in a sensitivity study for UO/sub 2/ vaporization. The measured surface temperatures were in satisfactory agreements.

  7. Studies of Atmospheric Chemistry and Reaction Mechanisms Using Optical Spectroscopy and Mass Spectrometry

    E-Print Network [OSTI]

    Liu, Yingdi

    2011-01-01

    challenges in analytical chemistry of the atmosphere. Anal.amplification. Analytical Chemistry, 1984. 56(8): p.radical measurements. Analytical Chemistry, 1996. 68(23): p.

  8. Anthropogenic particulate source characterization and source apportionment using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Toner, Stephen Mark

    2007-01-01

    a portable ATOFMS, Analytical Chemistry, 69 (20), 4083-4091,the Troposphere, Analytical Chemistry, 69 (10), 1808-1814,portable ATOFMS, Analytical Chemistry , 69 (20), 4083-4091,

  9. Novel Analytical Methods for Examining Biomolecular Complexes Using Electrospray Ionization Mass Spectrometry

    E-Print Network [OSTI]

    Flick, Tawnya Grace

    2012-01-01

    Annual Review of Analytical Chemistry; Annual Reviews: PaloD. ; Aebersold, R. Analytical Chemistry 2000, 72, 1112-1118.S. ; Amster, I. J. Analytical Chemistry 2006, 78, 3417-3423.

  10. Concentrations and fluxes of atmospheric biogenic volatile organic compounds by proton transfer reaction mass spectrometry 

    E-Print Network [OSTI]

    Misztal, Pawel K.

    2010-01-01

    will be of value to the wider flux measurement community. A novel approach to determining the lag time between the vertical wind measurement and the air concentration measurement has been developed that will greatly reduce the uncertainty in the derived flux...

  11. Author's personal copy High-resolution mass spectrometry analysis of secondary

    E-Print Network [OSTI]

    Nizkorodov, Sergey

    -canopy pathway for SOA formation (Fuentes et al., 2007). The ozonolysis of isoprene has been the subject in the positive and negative ion mode spectra. Only a small fraction of peaks correspond to known products), formation of tetrols and polyfunctional acids in the presence of peroxides (Boege et al., 2006; Claeys et al

  12. Anthropogenic particulate source characterization and source apportionment using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Toner, Stephen Mark

    2007-01-01

    emissions of heavy- duty engines in real world test cycles,emissions of heavy-duty engines in real world test cycles,emissions of heavy-duty engines in real world test cycles,

  13. Enhancement of concentration range of chromatographically detectable components with array detector mass spectrometry

    DOE Patents [OSTI]

    Enke, Christie

    2013-02-19

    Methods and instruments for high dynamic range analysis of sample components are described. A sample is subjected to time-dependent separation, ionized, and the ions dispersed with a constant integration time across an array of detectors according to the ions m/z values. Each of the detectors in the array has a dynamically adjustable gain or a logarithmic response function, producing an instrument capable of detecting a ratio of responses or 4 or more orders of magnitude.

  14. The use of mass spectrometry to characterize the metabolic output of bacterial pathogens

    E-Print Network [OSTI]

    Gonzalez, David

    2011-01-01

    phenol-soluble modulins (PSM) in S. aureus (Fig. 5.2b androbust production of PSM? and PSM were observed (Fig. 5.2e).Given the recently discovered PSM have been attributed, at

  15. Computational and comparative proteogenomics : annotating genomes and proteomes using tandem mass spectrometry

    E-Print Network [OSTI]

    Gupta, Nitin

    2009-01-01

    of Peptide-Spectrum Matches (PSM). In difference from Falsestatistical significance of a PSM with score T hreshold intoThe dictionary corresponding to a PSM (Dictionary(P eptide,

  16. Studies of Atmospheric Chemistry and Reaction Mechanisms Using Optical Spectroscopy and Mass Spectrometry

    E-Print Network [OSTI]

    Liu, Yingdi

    2011-01-01

    oxidation of hydrocarbon Measurements of trace gashydrocarbons have little interference on the PERCA measurement

  17. Studies of Atmospheric Chemistry and Reaction Mechanisms Using Optical Spectroscopy and Mass Spectrometry

    E-Print Network [OSTI]

    Liu, Yingdi

    2011-01-01

    between the upstream and downstream NO addition points) isdifference of the upstream and downstream configurations,2 levels in the upstream and downstream configurations, the

  18. THE KINETICS OF LASER PULSE VAPORIZATION OF URANIUM DIOXIDE BY MASS SPECTROMETRY

    E-Print Network [OSTI]

    Tsai, Chuen-horng

    2012-01-01

    constant consists of a unit conversion factor Ku (from atm/Khave Kg 3.9xlo- 5. The unit conversion factor Ku = 7.32x103-16), we have the unit conversion factor Ku A molecules/cm

  19. Microscale detection of polychlorinated biphenyls using two-step laser mass spectrometry

    E-Print Network [OSTI]

    Zare, Richard N.

    , solvents, extenders, flame-retardants, organic diluents, and dielectric fluids. Such historic use has led in natural food chains. A recent study of PCBs in butter produced in 23 countries has demonstrated the large-scale transport and bioaccumulation of this per- sistent organic compound [1]. PCBs have been impli- cated

  20. XL-MS: Protein cross-linking coupled with mass spectrometry

    E-Print Network [OSTI]

    Holding, Andrew N.

    2015-06-12

    . Bryn van Dijk, S. Kheradmandkia, R. Stadhouders, S. Thongjuea, E. Soler, N. Gillemans, et al., Cell Rep. 4 (2013) 589–600. [28] D.J. Pappin, P. Hojrup, A.J. Bleasby, Curr. Biol. 3 (1993) 327–332. [29] J.K. Eng, A.L. McCormack, J.R. Yates, J. Am. Soc...

  1. THE KINETICS OF LASER PULSE VAPORIZATION OF URANIUM DIOXIDE BY MASS SPECTROMETRY

    E-Print Network [OSTI]

    Tsai, Chuen-horng

    2012-01-01

    B. Nicholson, "VENUS-II: An LMFBR Disassembly Program," ANL-metal fast breeder reactor (LMFBR) safety analysis. Most

  2. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    E-Print Network [OSTI]

    Suen, Timothy Wu

    2012-01-01

    in which the kinetic energy and potential energy can not beResolution 3.2.2 Potential Energy 3.2.3 Kinetic Energy .includes both potential and kinetic energy in determining

  3. Observing the invisible through imaging mass spectrometry, a window into the metabolic exchange patterns of microbes

    E-Print Network [OSTI]

    Nizet, Victor

    patterns of microbes David J. Gonzalezi, 1 , Yuquan Xua, 1 , Yu-Liang Yanga, 1 , Eduardo Esquenazia, d, United States A R T I C L E I N F O A B S T R A C T Many microbes can be cultured as single patterns of a diverse array of microbes, including thermophilic and mesophilic fungi, cyanobacteria, marine

  4. Peptidogenomics approaches to study peptidic molecules from unsequenced microbes and that observed from imaging mass spectrometry

    E-Print Network [OSTI]

    Wu, Cheng-Hsuan

    2012-01-01

    a continuing dialogue. Microbes and Infection. 2002, 4: 309-molecules from unsequenced microbes and that observed frommolecules from unsequenced microbes and that observed from

  5. Quantitative Mapping of Protein Structure by Hydroxyl Radical Footprinting-Mediated Structural Mass Spectrometry: A Protection

    E-Print Network [OSTI]

    Yang, Sichun

    Article Quantitative Mapping of Protein Structure by Hydroxyl Radical Footprinting, Case Western Reserve University, Cleveland, Ohio ABSTRACT Measurements from hydroxyl radical features of a protein can be comprehensively probed by hydroxyl radical footprinting (HRF) mediated

  6. Author's personal copy International Journal of Mass Spectrometry 280 (2009) 174178

    E-Print Network [OSTI]

    Maier, John Paul

    2009-01-01

    . The species was prepared by ablation of a boron nitride rod in the presence of helium. Ab intio calculations of resonant 2-color 2- photon ionization (R2C2PI) with the production capabilities of a laser ablation source. Laser ablation also proved a more efficient means of B3 radical production than discharging

  7. Proteogenomics : applications of mass spectrometry at the interface of genomics and proteomics

    E-Print Network [OSTI]

    Castellana, Natalie

    2012-01-01

    of proteomics and genomics to unravel the specificities ofetry and comparative genomics to analyze multiple genomes,”genome,” Comp. Funct. Genomics, vol. 3, no. 3, pp. 244–253,

  8. THE KINETICS OF LASER PULSE VAPORIZATION OF URANIUM DIOXIDE BY MASS SPECTROMETRY

    E-Print Network [OSTI]

    Tsai, C-h.

    2010-01-01

    The results of the vapor pressure and the vapor compositionyielded the partial vapor pressure of each species and therecommer.ded limits of total vapor pressure This work fitted

  9. THE KINETICS OF LASER PULSE VAPORIZATION OF URANIUM DIOXIDE BY MASS SPECTROMETRY

    E-Print Network [OSTI]

    Tsai, Chuen-horng

    2012-01-01

    resulting low vapor pressure and low heat of vaporizationresulting low vapor pressure and low heat of vaporizationyields the partial vapor pressure and the composition in the

  10. Facilitation of protein 3-D structure determination using enhanced peptide amide deuterium exchange mass spectrometry (DXMS)

    E-Print Network [OSTI]

    Pantazatos, Dennis Peter

    2006-01-01

    hydrophobic interaction in protein folding. Proc Natl Acad1999;28:1-27. 15. Protein Folding, Dynamics, and StructuralHydrogen exchange and protein folding. Curr. Opin. Struct.

  11. Supporting Information for Comparative Triplex Tandem Mass Spectrometry Assays of Lysosomal Enzyme Activities

    E-Print Network [OSTI]

    Gelb, Michael

    to differ in the enzyme activity and are denoted as base, low, medium, high, and an adult DBS.S1 All months old and kept at ambient laboratory temperature. All DBS samples were manually punched with a 1 high and an adult DBS placed in this order from top to bottom. Sample Work-Up Protocols. Two different

  12. Characterization of Individual Nanoparticles and Applications of Nanoparticles in Mass Spectrometry 

    E-Print Network [OSTI]

    Rajagopal Achary, Sidhartha Raja

    2011-08-08

    ................................................................... 31 2-8 Yields of Al oxide clusters ([Al2O3)nAlO2] - as a function of integer n in the molecular formula for the 3 samples a). 136 keV Au400 4+ and b). 26 keV C60... + .......................................................................................... 33 2-9 Yields of Al oxide clusters ([Al2O3)nOH] -) as a function of integer n in the molecular formula for the 3 samples with a) 136 keV Au400 4+ and b). 26 keV C60...

  13. Secondary ion emission from “super-efficient” events: prospects for surface mass spectrometry 

    E-Print Network [OSTI]

    Rickman, Richard Dale

    2004-09-30

    -1 Total secondary ion yields for the Ph molecular ion (M-H)- on a per atom basis as a function of the energy per atom of the Aunm+ projectiles, n = 1 to 4, m=1,2?????? 53 5-2 Secondary ion multiplicity report for 23 keV Au4+ bombardment of a... phenylalanine target??????... 54 xii FIGURE age 5-3 Secondary ion yields for the Ph molecular ion (M-H)- on a per atom basis as a function of the energy per atom of the Aunm+ projectiles, n = 1 to 4, m=1,2 from one-ion detection events...

  14. Mass spectrometry-guided genome mining of peptidic and glycosylated microbial natural products

    E-Print Network [OSTI]

    Kersten, Roland David

    extraction of actinobacteria ..171 4.4.2 MS analysis of microbial metabolic extracts .171 4.4.3 Genome mining of glycosylated natural products ..

  15. 2?52Cf plasma desorption mass spectrometry of metal clusters 

    E-Print Network [OSTI]

    Hughes, Janita Muriel

    1991-01-01

    fission fragments. The fission fragments, emiued by the spontaneous fission of the ~'Cf nuclei, impinge on the sample surface and cause desorption to occur, When the source undergoes spontaneous fission it releases two fission fragments which... are colinear to each other. One of these fission fragments is detected and is used to produce a "start" timing mark. The other fission fragment causes the desorption of ions from the sample matrix producing secondary ions. A high voltage is applied...

  16. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    E-Print Network [OSTI]

    Suen, Timothy Wu

    2012-01-01

    code for determining plutonium isotopic abundances. volumefor the Characterization of Plutonium and Highly EnrichedKoch, “Origin determination of plutonium material in nuclear

  17. Xenon purity analysis for EXO-200 via mass spectrometry , C. Hall a,n

    E-Print Network [OSTI]

    Gratta, Giorgio

    at the WIPP facility near Carlsbad, New Mexico [2]. EXO-200 is sensitive to a neutrinoless double beta decay

  18. Anthropogenic particulate source characterization and source apportionment using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Toner, Stephen Mark

    2007-01-01

    particle types and incorporated into the library. Thethan their equivalent types in the library. Figure 6.6 showscurrently in the library, the current types represent major

  19. Developments and Applications of Electrophoresis and Small Molecule Laser Desorption Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Hui Zhang

    2007-12-01

    Ultra-sensitive native fluorescence detection of proteins with miniaturized one- and two-dimensional polyacrylamide gel electrophoresis was achieved with laser side-entry excitation, which provides both high excitation power and low background level. The detection limit for R-phycoerythrin protein spots in 1-D SDS-PAGE was as low as 15 fg, which corresponds to 40 thousand molecules only. The average detection limit of six standard native proteins was 5 pg per band and the dynamic range spanned more than 3 orders of magnitude. Approximately 150 protein spots from 30 ng of total Escherichia coli extraction were detected on a 0.8 cm x 1 cm gel in two-dimensional separation. Estrogen-DNA adducts as 4-OHE{sub 1}(E{sub 2})-1-N3Ade and 4-OHEI(E2)-2-NacCys were hypothesized as early risk assessment of prostate and breast cancers. Capillary electrophoresis, luminescence/absorption spectroscopy and LC-MS were used to characterize and detect these adducts. Monoclonal antibodies against each individual adduct were developed and used to enrich such compounds from urine samples of prostate and breast cancer patients as well as healthy people. Adduct 4-OHE{sub 1}-1-N3Ade was detected at much higher level in urine from subjects with prostate cancer patients compared to healthy males. The same adduct and 4-OHEI-2-NacCys were also detected at a much higher level in urine from a woman with breast carcinoma than samples from healthy controls. These two DNA adducts may serve as novel biomarkers for early diagnostic of cancers. The adsorption properties of R-phycoerythrin (RPE), on the fused-silica surface were studied using capillary electrophoresis (CE) and single molecule spectroscopy. The band shapes and migration times were measured in CE. Adsorption and desorption events were recorded at the single-molecule level by imaging of the evanescent-field layer using total internal reflection. The adsorbed RPE molecules on the fused-silica prism surface were counted with confidence based on Imagej software. The capacity factor and desorption rate were estimated from the counting results. The mobility-based adsorption isotherms were constructed from both computer simulations and experiments to determine the capacity factor.

  20. International Journal of Mass Spectrometry 379 (2015) 110120 Contents lists available at ScienceDirect

    E-Print Network [OSTI]

    Gratta, Giorgio

    2015-01-01

    , Philadelphia, PA, USA o Oak Ridge National Laboratory, Oak Ridge, TN, USA p Technische Universitat Munchen

  1. Hyphenating Ion Mobility With Mass Spectrometry to Increase the Information Content of Top-Down Analyses 

    E-Print Network [OSTI]

    Zinnel, Nathanael

    2014-04-25

    the information content. Here, we employ ion mobility (IM), a gas-phase separation technique, to disperse product ions resulting from collision-induced dissociation (CID), denoted as MS-CID-IM-MS, for top-down analysis for a variety of applications, specifically...

  2. Biophysical Mass Spectrometry Techniques for Probing the Higher-Order Structure of Proteins and Complexes

    E-Print Network [OSTI]

    Sterling, Jr., Harry John

    2012-01-01

    of Concanavalin a Dimer-Tetramer Self- Association:Metalloproteases - Dimers, Tetramers, and High MolecularStudies of Reversible Dimer-Tetramer Transition Kinetics of

  3. FOCUS: HARSH ENVIRONMENT MASS SPECTROMETRY Field Testing of Lake Water Chemistry with a

    E-Print Network [OSTI]

    Entekhabi, Dara

    ) are tested for the measurement of volatile substances, such as hydrocarbons and metabolic gases, in natural compared to that of conventional analysis. The AUV-mounted NEREUS additionally provided rapid spatial and obtaining the requested data. However, conventional water sampling and labo- ratory analysis often involve

  4. Factors Affecting Quantitative Analysis in Laser Desorption/Laser Ionization Mass Spectrometry

    E-Print Network [OSTI]

    Zare, Richard N.

    for polycyclic aromatic hydrocarbons (PAHs), lower than many conventional analytical techniques.20,21 * To whom of trace organic compounds, particularly polycyclic aromatic hydrocarbons (PAHs). Recent efforts have of complex mixtures. µL2MS has been most widely used to detect polycyclic aromatic hydrocarbons (PAHs

  5. REPORT OF THE INDUCTIVELY COUPLED PLASMA -MASS SPECTROMETRY (ICP-MS)

    E-Print Network [OSTI]

    through varied research and the analysis of samples from industry, particularly from the environmental) (Fig. 8) 1 Autosampler (Fig. 10) 1 Flow Injector (Fig, 9) 1 Peristaltic Pump #12;-3- CLEAN LABORATORY

  6. The use of mass spectrometry to characterize the metabolic output of bacterial pathogens

    E-Print Network [OSTI]

    Gonzalez, David

    2011-01-01

    al. (2007). The effect of probiotics on Helicobacter pyloristrains as potential probiotics and subsequent confirmationmicrobes defined as Probiotics. The mechanisms and molecular

  7. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    E-Print Network [OSTI]

    Suen, Timothy Wu

    2012-01-01

    Enriched Uranium Particles”, Analytical Chemistry 71, 2616 (Uranium Oxide Microparticles: A Nuclear Forensic Diagnostic”, Analytical Chemistry

  8. THE KINETICS OF LASER PULSE VAPORIZATION OF URANIUM DIOXIDE BY MASS SPECTROMETRY

    E-Print Network [OSTI]

    Tsai, Chuen-horng

    2012-01-01

    partial differential equation; e.g. WO(l) - initial temperature and W0(2) - initial composition (10) RESTART OR TERMINATION

  9. Conformational Analysis of Disordered Proteins Using H/D Exchange Mass Spectrometry

    E-Print Network [OSTI]

    Keppel, Theodore Robert

    2013-05-31

    .3.1 Optimizing Mixer Design under Laminar Flow Conditions ......................... 115 4.3.2 Validation of Quench-Flow Labeling ........................................................... 119 4.3.3 Rapid H/D Exchange by Intact CBP... ..................................................................................... 103 Figure 3.5: Structure of ACTR/CBP complex showing increase in protection ................... 104 Figure 3.6: Conceptual representation of H/D exchange flux model ................................. 106 Figure 4.1: The quench-flow apparatus...

  10. Analytical Performance of Accelerator Mass Spectrometry and Liquid Scintillation Counting for

    E-Print Network [OSTI]

    Hammock, Bruce D.

    . R.; Baker, D. B.; Richards, R. P.; Dixon, K. R.; Klaine, S. J.; La Point, T. W.; Kendall, R. J. D. In Handbook of Pesticide Toxicology; Hayes, W. J., Laws, E. R., Eds.; Academic Press: New York, E.; Cole, P. Am. J. Ind. Med. 1996, 29, 143-51. (8) Mayhew, D. A.; Taylor, G. D.; Smith, S. H

  11. Mapping differential interactomes by affinity purification coupled with data-independent mass spectrometry acquisition

    E-Print Network [OSTI]

    Lambert, Jean-Philippe

    Characterizing changes in protein-protein interactions associated with sequence variants (e.g., disease-associated mutations or splice forms) or following exposure to drugs, growth factors or hormones is critical to ...

  12. Demountable direct injection high efficiency nebulizer for inductively coupled plasma mass spectrometry

    DOE Patents [OSTI]

    Montaser, Akbar; Westphal, Craig S.; Kahen, Kaveh; Rutkowski, William F.; Acon, Billy W.

    2006-12-05

    A nebulizer adapted for adjusting a position of a capillary tube contained within the nebulizer is provided. The nebulizer includes an elongated tubular shell having a gas input port and a gas output port, a capillary adjustment adapter for displacing the capillary tube in a lateral direction via a rotational force, and a connector for connecting the elongated tubular shell, the capillary adjustment adapter and the capillary tube.

  13. Thermogravimetry-Mass Spectrometry for Carbon Nanotube Detection in Complex Mixtures

    E-Print Network [OSTI]

    Plata, Desiree Louise

    In spite of the growth of the carbon nanotube (CNT) industry, there are no established analytical methods with which to detect or quantify CNTs in environmental matrices. Given that CNTs have relatively high thermal ...

  14. Discrepancies between isotope ratio infrared spectroscopy and isotope ratio mass spectrometry for the

    E-Print Network [OSTI]

    Goldsmith, Greg

    -axis integrated cavity output spectroscopy (OA-ICOS, Los Gatos Research) and wavelength-scanned cavity ring

  15. Anthropogenic particulate source characterization and source apportionment using aerosol time-of-flight mass spectrometry

    E-Print Network [OSTI]

    Toner, Stephen Mark

    2007-01-01

    duty diesel vehicle emissions, Atmospheric Environment, 28 (pollutants: motor vehicle emissions in the South Coast Airfrom light duty vehicle emissions, Environmental Science &

  16. High resolution mass spectrometry method and system for analysis of whole proteins and other large molecules

    DOE Patents [OSTI]

    Reilly, Peter T. A. (Knoxville, TN) [Knoxville, TN; Harris, William A. (Naperville, IL) [Naperville, IL

    2010-03-02

    A matrix assisted laser desorption/ionization (MALDI) method and related system for analyzing high molecular weight analytes includes the steps of providing at least one matrix-containing particle inside an ion trap, wherein at least one high molecular weight analyte molecule is provided within the matrix-containing particle, and MALDI on the high molecular weight particle while within the ion trap. A laser power used for ionization is sufficient to completely vaporize the particle and form at least one high molecular weight analyte ion, but is low enough to avoid fragmenting the high molecular weight analyte ion. The high molecular weight analyte ion is extracted out from the ion trap, and is then analyzed using a detector. The detector is preferably a pyrolyzing and ionizing detector.

  17. Electrochemistry-Mass Spectrometry Unveils the Formation of Reactive Triclocarban MetabolitesS

    E-Print Network [OSTI]

    Hammock, Bruce D.

    National Sewage Sludge Survey, published in 2009 by the U.S. Environmental Protec- tion Agency, cites the detection of TCC in all 84 sewage samples analyzed within the study. TCC was found at up to 0.44 g

  18. Nanophotonic Ionization for Ultratrace and Single-Cell Analysis by Mass Spectrometry

    E-Print Network [OSTI]

    Vertes, Akos

    , and explosives. Quantitation of resveratrol in red wine samples shows that the analysis of targeted analytes

  19. Resonant Two-Photon Ionization Mass Spectrometry of Jet-Cooled Phenolic Acids and

    E-Print Network [OSTI]

    de Vries, Mattanjah S.

    , protocatechuic acid, syringic acid, vanillic acid, and trans-resveratrol are vibronically resolved and distinct of antioxidants and secondary metabolites.1 trans-Resveratrol, a polyphenol, is produced by a variety of plants in trans-resveratrol in recent years due to its anticancer4 and antiaging5,6 effects as well as its

  20. A new detector for mass spectrometry: Direct detection of low energy ions

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefield MunicipalTechnicalInformation4563 LLNL(Technicalentanglements for linear and nonlinearArticle)using

  1. Improvements to Laser Ablation-Inductively Coupled Plasma-Mass Spectrometry

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverseIMPACT EVALUATION PLAN FOR THE SITE-218 58 84(Technical Report) | SciTechfor

  2. Chemical composition of Earth-like planets

    E-Print Network [OSTI]

    Ronco, M P; Marboeuf, U; Alibert, Y; de Elía, G C; Guilera, O M

    2015-01-01

    Models of planet formation are mainly focused on the accretion and dynamical processes of the planets, neglecting their chemical composition. In this work, we calculate the condensation sequence of the different chemical elements for a low-mass protoplanetary disk around a solar-type star. We incorporate this sequence of chemical elements (refractory and volatile elements) in our semi-analytical model of planet formation which calculates the formation of a planetary system during its gaseous phase. The results of the semi-analytical model (final distributions of embryos and planetesimals) are used as initial conditions to develope N-body simulations that compute the post-oligarchic formation of terrestrial-type planets. The results of our simulations show that the chemical composition of the planets that remain in the habitable zone has similar characteristics to the chemical composition of the Earth. However, exist differences that can be associated to the dynamical environment in which they were formed.

  3. Spectrometry of the Earth using Neutrino Oscillations

    E-Print Network [OSTI]

    Carsten Rott; Akimichi Taketa; Debanjan Bose

    2015-02-17

    The unknown constituents of the interior of our home planet have provoked the human imagination and driven scientific exploration. We herein demonstrate that large neutrino detectors could be used in the near future to significantly improve our understanding of the Earth's inner chemical composition. Neutrinos, which are naturally produced in the atmosphere, traverse the Earth and undergo oscillations that depend on the Earth's electron density. The Earth's chemical composition can be determined by combining observations from large neutrino detectors with seismic measurements of the Earth's matter density. We present a method that will allow us to perform a measurement that can distinguish between composition models of the outer core. We show that the next-generation large-volume neutrino detectors can provide sufficient sensitivity to reject outer core models with large hydrogen content and thereby demonstrate the potential of this novel method. In the future, dedicated instruments could be capable of distinguishing between specific Earth composition models and thereby reshape our understanding of the inner Earth in previously unimagined ways.

  4. Chemical Management Contacts

    Broader source: Energy.gov [DOE]

    Contacts for additional information on Chemical Management and brief description on Energy Facility Contractors Group

  5. Matrixassisted laser desorption/ionization mass spectrometric analysis of aliphatic biodegradable photoluminescent polymers

    E-Print Network [OSTI]

    Yang, Jian

    photoluminescent polymers using new ionic liquid matrices Carlos A. Serrano1 , Yi Zhang2 , Jian Yang2 and Kevin A elucidation of recently developed aliphatic biodegradable polymers by matrixassisted laser desorption/ionization mass spectrometry (MALDIMS). The polymers, formed by a condensation reaction of three components

  6. PINS chemical identification software

    DOE Patents [OSTI]

    Caffrey, Augustine J.; Krebs, Kennth M.

    2004-09-14

    An apparatus and method for identifying a chemical compound. A neutron source delivers neutrons into the chemical compound. The nuclei of chemical elements constituting the chemical compound emit gamma rays upon interaction with the neutrons. The gamma rays are characteristic of the chemical elements constituting the chemical compound. A spectrum of the gamma rays is generated having a detection count and an energy scale. The energy scale is calibrated by comparing peaks in the spectrum to energies of pre-selected chemical elements in the spectrum. A least-squares fit completes the calibration. The chemical elements constituting the chemical compound can be readily determined, which then allows for identification of the chemical compound.

  7. Lead Slowing-Down Spectrometry for Spent Fuel Assay: FY12 Status...

    Office of Scientific and Technical Information (OSTI)

    Lead Slowing-Down Spectrometry for Spent Fuel Assay: FY12 Status Report Citation Details In-Document Search Title: Lead Slowing-Down Spectrometry for Spent Fuel Assay: FY12 Status...

  8. 10.34 Numerical Methods Applied to Chemical Engineering, Fall 2001

    E-Print Network [OSTI]

    Beers, Kenneth J.

    Numerical methods for solving problems arising in heat and mass transfer, fluid mechanics, chemical reaction engineering, and molecular simulation. Topics: numerical linear algebra, solution of nonlinear algebraic equations ...

  9. Mass spectrometer having a derivatized sample presentation apparatus

    DOE Patents [OSTI]

    Nelson, Randall W. (Phoenix, AZ)

    2000-07-25

    A mass spectrometer having a derivatized sample presentation apparatus is provided. The sample presentation apparatus has a complex bound to the surface of the sample presentation apparatus. This complex includes a molecule which may chemically modify a biomolecule.

  10. Atomic Absorption Spectrometry Perkin Elmer 500, Chemistry & Biochemistry

    E-Print Network [OSTI]

    Gruner, Daniel S.

    Atomic Absorption Spectrometry · Perkin Elmer 500, Chemistry & Biochemistry · Perkin Elmer 560 AA calorimeter, Chemistry & Biochemistry Cell Sorting and Harvesting · B-D FacsCalibur - cell sorter, CBMG · Cell Ultracentrifuge with Scanning UV/Vis Absorbance and Rayleigh Interference, Chemistry & Biochemistry · Beckman J-6B

  11. Measurement of high voltage using Rutherford backscattering spectrometry 

    E-Print Network [OSTI]

    Abrego, Celestino Pete

    2007-04-25

    A novel variation of Rutherford Backscattering Spectrometry (RBS) has been utilized to measure a high voltage collected on an aluminum target by Direct Energy Conversion. The maximum high voltage on the target was measured to be 97.5 kV +/- 2 k...

  12. The mean molecular mass of Titan's atmosphere

    E-Print Network [OSTI]

    Withers, Paul

    , Mars, Mars #12;Science Questions · Mean molecular mass (µ) -> Chemical composition · How did Titan form? · Current reservoirs of volatiles · Ethane/methane puddles/ocean · Thermal structure of atmosphere #12, delicate, etc ­ T/p sensors are simple, cheap, reliable · Is it possible to know µ based on simple

  13. Mass Transfer Constraints On The Chemical Evolution Of An Active

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIXsource HistoryScenariosMarysville Mt Geothermal Area Jump to:Institute of

  14. Ultra High Mass Range Mass Spectrometer System

    DOE Patents [OSTI]

    Reilly, Peter T. A. [Knoxville, TN

    2005-12-06

    Applicant's present invention comprises mass spectrometer systems that operate in a mass range from 1 to 10.sup.16 DA. The mass spectrometer system comprising an inlet system comprising an aerodynamic lens system, a reverse jet being a gas flux generated in an annulus moving in a reverse direction and a multipole ion guide; a digital ion trap; and a thermal vaporization/ionization detector system. Applicant's present invention further comprises a quadrupole mass spectrometer system comprising an inlet system having a quadrupole mass filter and a thermal vaporization/ionization detector system. Applicant's present invention further comprises an inlet system for use with a mass spectrometer system, a method for slowing energetic particles using an inlet system. Applicant's present invention also comprises a detector device and a method for detecting high mass charged particles.

  15. Chemical Industry Bandwidth Study

    SciTech Connect (OSTI)

    none,

    2006-12-01

    The Chemical Bandwidth Study provides a snapshot of potentially recoverable energy losses during chemical manufacturing. The advantage of this study is the use of "exergy" analysis as a tool for pinpointing inefficiencies.

  16. Chemicals Industry Vision

    SciTech Connect (OSTI)

    none,

    1996-12-01

    Chemical industry leaders articulated a long-term vision for the industry, its markets, and its technology in the groundbreaking 1996 document Technology Vision 2020 - The U.S. Chemical Industry. (PDF 310 KB).

  17. Capacitive chemical sensor

    DOE Patents [OSTI]

    Manginell, Ronald P; Moorman, Matthew W; Wheeler, David R

    2014-05-27

    A microfabricated capacitive chemical sensor can be used as an autonomous chemical sensor or as an analyte-sensitive chemical preconcentrator in a larger microanalytical system. The capacitive chemical sensor detects changes in sensing film dielectric properties, such as the dielectric constant, conductivity, or dimensionality. These changes result from the interaction of a target analyte with the sensing film. This capability provides a low-power, self-heating chemical sensor suitable for remote and unattended sensing applications. The capacitive chemical sensor also enables a smart, analyte-sensitive chemical preconcentrator. After sorption of the sample by the sensing film, the film can be rapidly heated to release the sample for further analysis. Therefore, the capacitive chemical sensor can optimize the sample collection time prior to release to enable the rapid and accurate analysis of analytes by a microanalytical system.

  18. arXiv:1012.0242v1[astro-ph.SR]1Dec2010 Nucleosynthesis and chemical evolution of

    E-Print Network [OSTI]

    Maciel, Walter Junqueira

    arXiv:1012.0242v1[astro-ph.SR]1Dec2010 Nucleosynthesis and chemical evolution of intermediate to investigate the nucleosynthesis and chemical evolution of intermediate mass stars. In these objects accurate) are an excellent laboratory to investigate the nucleosynthesis and chemical evolution of intermediate mass stars

  19. Extending the frontiers of mass spectrometric instrumentation and methods

    SciTech Connect (OSTI)

    Schieffer, Gregg

    2010-12-15

    The focus of this dissertation is two-fold: developing novel analysis methods using mass spectrometry and the implementation and characterization of a novel ion mobility mass spectrometry instrumentation. The novel mass spectrometry combines ion trap for ion/ion reactions coupled to an ion mobility cell. The long term goal of this instrumentation is to use ion/ion reactions to probe the structure of gas phase biomolecule ions. The three ion source - ion trap - ion mobility - qTOF mass spectrometer (IT - IM - TOF MS) instrument is described. The analysis of the degradation products in coal (Chapter 2) and the imaging plant metabolites (Appendix III) fall under the methods development category. These projects use existing commercial instrumentation (JEOL AccuTOF MS and Thermo Finnigan LCQ IT, respectively) for the mass analysis of the degraded coal products and the plant metabolites, respectively. The coal degradation paper discusses the use of the DART ion source for fast and easy sample analysis. The sample preparation consisted of a simple 50 fold dilution of the soluble coal products in water and placing the liquid in front of the heated gas stream. This is the first time the DART ion source has been used for analysis of coal. Steven Raders under the guidance of John Verkade came up with the coal degradation projects. Raders performed the coal degradation reactions, worked up the products, and sent them to me. Gregg Schieffer developed the method and wrote the paper demonstrating the use of the DART ion source for the fast and easy sample analysis. The plant metabolite imaging project extends the use of colloidal graphite as a sample coating for atmospheric pressure LDI. DC Perdian and I closely worked together to make this project work. Perdian focused on building the LDI setup whereas Schieffer focused on the MSn analysis of the metabolites. Both Perdian and I took the data featured in the paper. Perdian was the primary writer of the paper and used it as a chapter in his dissertation. Perdian and Schieffer worked together to address the revisions and publish it in Rapid Communications in Mass Spectrometry Journal.

  20. Chemical Sciences Division - CSD

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    CSD Chemical Sciences Division CSD Organization Contact List Search Other Links Research Areas Research Highlights Organization Contacts Publications Awards Employment...

  1. MECS 2006- Chemicals

    Broader source: Energy.gov [DOE]

    Manufacturing Energy and Carbon Footprint for Chemicals Sector (NAICS 325) with Total Energy Input, October 2012 (MECS 2006)

  2. Chemical Zeolites Combinatorial . . .

    E-Print Network [OSTI]

    Servatius, Brigitte

    Chemical Zeolites Combinatorial . . . Realization 2d Zeolites Finite Zeolites The Layer . . . Holes University (Brigitte Servatius -- WPI) #12;Chemical Zeolites Combinatorial . . . Realization 2d Zeolites. Chemical Zeolites · crystalline solid · units: Si + 4O Si O O O O · two covalent bonds per oxygen #12

  3. Department of Chemical Engineering

    E-Print Network [OSTI]

    Zhigilei, Leonid V.

    Developing Leaders of Innovation Department of Chemical Engineering #12;At the University of Virginia, we educate students in traditional and nontraditional areas of chemical engineering, giving them.Va. Department of Chemical Engineering benefit from a modern academic curriculum and state

  4. Equilibrium Chemical Engines

    E-Print Network [OSTI]

    Tatsuo Shibata; Shin-ichi Sasa

    1997-10-30

    An equilibrium reversible cycle with a certain engine to transduce the energy of any chemical reaction into mechanical energy is proposed. The efficiency for chemical energy transduction is also defined so as to be compared with Carnot efficiency. Relevance to the study of protein motors is discussed. KEYWORDS: Chemical thermodynamics, Engine, Efficiency, Molecular machine.

  5. HARVARD UNIVERSITY CHEMICAL BIOLOGY

    E-Print Network [OSTI]

    Church, George M.

    HARVARD UNIVERSITY CHEMICAL BIOLOGY PHD PROGRAM 2013-2014 Student Handbook #12;Program Contacts at the beginning of each semester. Laboratory Rotations Students in the Chemical Biology Program are expected an interest in having Chemical Biology Program Students in their labs. Students may rotate in the labs

  6. Uncertainties in Galactic Chemical Evolution Models

    E-Print Network [OSTI]

    Côté, Benoit; O'Shea, Brian W; Herwig, Falk; Pignatari, Marco; Jones, Samuel; Fryer, Chris

    2015-01-01

    We use a simple one-zone galactic chemical evolution model to quantify the uncertainties generated by the input parameters in numerical predictions, for a galaxy with properties similar to those of the Milky Way. We compiled several studies from the literature to gather the current constraints for our simulations regarding the typical value and uncertainty of seven basic parameters, which are: the lower and upper mass limit of the stellar initial mass function (IMF), the slope of the high-mass end of the stellar IMF, the slope of the delay-time distribution function of Type Ia supernovae (SNe Ia), the number of SNe Ia per solar mass formed, the total stellar mass formed, and the initial mass of gas of the galaxy. We derived a probability distribution function to express the range of likely values for every parameter, which were then included in a Monte Carlo code to run several hundred simulations with randomly selected input parameters. This approach enables us to analyze the predicted chemical evolution of ...

  7. Chemical Hygiene and Safety Plan

    E-Print Network [OSTI]

    Ricks Editor, R.

    2009-01-01

    V. , Ed. , Safety in the Chemical Laboratory. J. Chem.£d. Amer/can Chemical Society. Easlon. PA. 18042. Vol. Lof Laboratory Safety. the Chemical Rubber Company Cleveland.

  8. Siphons in Chemical Reaction Networks

    E-Print Network [OSTI]

    Shiu, Anne; Sturmfels, Bernd

    2010-01-01

    strongly-connected chemical reaction, and the compu- tationcredited. Siphons in Chemical Reaction Networks Referencesto persistence analysis in chemical reaction networks. In:

  9. Mass spectrometric immunoassay

    DOE Patents [OSTI]

    Nelson, Randall W (Phoenix, AZ); Williams, Peter (Phoenix, AZ); Krone, Jennifer Reeve (Granbury, TX)

    2007-12-04

    Rapid mass spectrometric immunoassay methods for detecting and/or quantifying antibody and antigen analytes utilizing affinity capture to isolate the analytes and internal reference species (for quantification) followed by mass spectrometric analysis of the isolated analyte/internal reference species. Quantification is obtained by normalizing and calibrating obtained mass spectrum against the mass spectrum obtained for an antibody/antigen of known concentration.

  10. Wyss Institute Chemical Hygiene Plan CHEMICAL HYGIENE PLAN

    E-Print Network [OSTI]

    Napp, Nils

    Wyss Institute Chemical Hygiene Plan CHEMICAL HYGIENE PLAN The Wyss Institute for Biologically Inspired Engineering June 2015 #12;Wyss Institute Chemical Hygiene Plan TABLE OF CONTENTS 1.0 POLICY..........................................................................................2 2.1 CHEMICAL HYGIENE OFFICER

  11. 7.5 Influence of Chemical Weathering on Hillslope Forms SM Mudd, University of Edinburgh, Edinburgh, UK

    E-Print Network [OSTI]

    Mudd, Simon Marius

    frequently, soil production is cast as a function of soil thickness. Abstract Chemical weathering affects7.5 Influence of Chemical Weathering on Hillslope Forms SM Mudd, University of Edinburgh, Edinburgh Model of Hillslope Evolution Including Chemical Weathering 56 7.5.2.1 The Chemical Weathering Mass

  12. Study of Chemical Changes in Uranium Oxyfluoride Particles Progress Report March - October 2009

    SciTech Connect (OSTI)

    Kips, R; Kristo, M; Hutcheon, I

    2009-11-22

    Nuclear forensics relies on the analysis of certain sample characteristics to determine the origin and history of a nuclear material. In the specific case of uranium enrichment facilities, it is the release of trace amounts of uranium hexafluoride (UF{sub 6}) gas - used for the enrichment of uranium - that leaves a process-characteristic fingerprint. When UF{sub 6} gas interacts with atmospheric moisture, uranium oxyfluoride particles or particle agglomerates are formed with sizes ranging from several microns down to a few tens of nanometers. These particles are routinely collected by safeguards organizations, such as the International Atomic Energy Agency (IAEA), allowing them to verify whether a facility is compliant with its declarations. Spectrometric analysis of uranium particles from UF{sub 6} hydrolysis has revealed the presence of both particles that contain fluorine, and particles that do not. It is therefore assumed that uranium oxyfluoride is unstable, and decomposes to form uranium oxide. Understanding the rate of fluorine loss in uranium oxyfluoride particles, and the parameters that control it, may therefore contribute to placing boundaries on the particle's exposure time in the environment. Expressly for the purpose of this study, we prepared a set of uranium oxyfluoride particles at the Institute for Reference Materials and Measurements (EU-JRC-IRMM) from a static release of UF{sub 6} in a humid atmosphere. The majority of the samples was stored in controlled temperature, humidity and lighting conditions. Single particles were characterized by a suite of micro-analytical techniques, including NanoSIMS, micro-Raman spectrometry (MRS), scanning (SEM) and transmission (TEM) electron microscopy, energy-dispersive X-ray spectrometry (EDX) and focused ion beam (FIB). The small particle size was found to be the main analytical challenge. The relative amount of fluorine, as well as the particle chemical composition and morphology were determined at different stages in the ageing process, and immediately after preparation. This report summarizes our most recent findings for each of the analytical techniques listed above, and provides an outlook on what remains to be resolved. Additional spectroscopic and mass spectrometric measurements were carried out at Pacific Northwest National Laboratory, but are not included in this summary.

  13. Tank 40 Final SB7b Chemical Characterization Results

    SciTech Connect (OSTI)

    Bannochie, C. J.

    2012-11-06

    A sample of Sludge Batch 7b (SB7b) was taken from Tank 40 in order to obtain radionuclide inventory analyses necessary for compliance with the Waste Acceptance Product Specifications (WAPS). The SB7b WAPS sample was also analyzed for chemical composition including noble metals and fissile constituents. At the Savannah River National Laboratory (SRNL) the 3-L Tank 40 SB7b sample was transferred from the shipping container into a 4-L high density polyethylene bottle and solids were allowed to settle over the weekend. Supernate was then siphoned off and circulated through the shipping container to complete the transfer of the sample. Following thorough mixing of the 3-L sample, a 558 g sub-sample was removed. This sub-sample was then utilized for all subsequent analytical samples. Eight separate aliquots of the slurry were digested, four with HNO{sub 3}/HCl (aqua regia) in sealed Teflon? vessels and four with NaOH/Na{sub 2}O{sub 2} (alkali or peroxide fusion) using Zr crucibles. Two Analytical Reference Glass ? 1 (ARG-1) standards were digested along with a blank for each preparation. Each aqua regia digestion and blank was diluted to 1:100 mL with deionized water and submitted to Analytical Development (AD) for inductively coupled plasma ? atomic emission spectroscopy (ICP-AES) analysis, inductively coupled plasma ? mass spectrometry (ICP-MS) analysis, atomic absorption spectroscopy (AA) for As and Se, and cold vapor atomic absorption spectroscopy (CV-AA) for Hg. Equivalent dilutions of the alkali fusion digestions and blank were submitted to AD for ICP-AES analysis. Tank 40 SB7b supernate was collected from a mixed slurry sample in the SRNL Shielded Cells and submitted to AD for ICP-AES, ion chromatography (IC), total base/free OH{sup -}/other base, total inorganic carbon/total organic carbon (TIC/TOC) analyses, and Cs-137 gamma scan. Weighted dilutions of slurry were submitted for IC, TIC/TOC, and total base/free OH-/other base analyses. Activities for U-233, U-235, and Pu-239 were determined from the ICP-MS data for the aqua regia digestions of the Tank 40 WAPS slurry using the specific activity of each isotope. The Pu-241 value was determined from a Pu-238/-241 method.

  14. Tank 40 Final Sludge Batch 8 Chemical Characterization Results

    SciTech Connect (OSTI)

    Bannochie, Christopher J.

    2013-09-19

    A sample of Sludge Batch 8 (SB8) was pulled from Tank 40 in order to obtain radionuclide inventory analyses necessary for compliance with the Waste Acceptance Product Specifications (WAPS). The SB8 WAPS sample was also analyzed for chemical composition, including noble metals, and fissile constituents, and these results are reported here. These analyses along with the WAPS radionuclide analyses will help define the composition of the sludge in Tank 40 that is currently being fed to the Defense Waste Processing Facility (DWPF) as SB8. At SRNL, the 3-L Tank 40 SB8 sample was transferred from the shipping container into a 4-L high density polyethylene bottle and solids were allowed to settle. Supernate was then siphoned off and circulated through the shipping container to complete the transfer of the sample. Following thorough mixing of the 3-L sample, a 553 g sub-sample was removed. This sub-sample was then utilized for all subsequent slurry sample preparations. Eight separate aliquots of the slurry were digested, four with HNO{sub 3}/HCl (aqua regia) in sealed Teflon(r) vessels and four with NaOH/Na{sub 2}O{sub 2} (alkali or peroxide fusion) using Zr crucibles. Two Analytical Reference Glass - 1 (ARG-1) standards were digested along with a blank for each preparation. Each aqua regia digestion and blank was diluted to 1:100 mL with deionized water and submitted to Analytical Development (AD) for inductively coupled plasma - atomic emission spectroscopy (ICP-AES) analysis, inductively coupled plasma - mass spectrometry (ICP-MS) analysis, atomic absorption spectroscopy (AA) for As and Se, and cold vapor atomic absorption spectroscopy (CV-AA) for Hg. Equivalent dilutions of the alkali fusion digestions and blank were submitted to AD for ICP-AES analysis. Tank 40 SB8 supernate was collected from a mixed slurry sample in the SRNL Shielded Cells and submitted to AD for ICP-AES, ion chromatography (IC), total base/free OH-/other base, total inorganic carbon/total organic carbon (TIC/TOC) analyses. Weighted dilutions of slurry were submitted for IC, TIC/TOC, and total base/free OH-/other base analyses. Activities for U-233, U-235, and Pu-239 were determined from the ICP-MS data for the aqua regia digestions of the Tank 40 WAPS slurry using the specific activity of each isotope. The Pu-241 value was determined from a Pu-238/-241 method developed by SRNL AD and previously described.

  15. doi:10.1016/S0016-7037(03)00463-0 Structural, chemical, and isotopic microanalytical investigations of graphite from

    E-Print Network [OSTI]

    Floss, Christine

    ­2400 ppm) of internal titanium carbides (TiCs), with a single graphite in some cases containing hundreds of TiCs. Isotopic compositions of individual TiCs by nanoscale resolution secondary ion mass spectrometry (NanoSIMS) confirmed their presolar origin. In addition to TiCs, composite TiC/Fe grains (TiCs

  16. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOE Patents [OSTI]

    Reilly, Peter T.A.

    2013-12-03

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  17. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOE Patents [OSTI]

    Reilly, Peter T. A. [Knoxville, TN

    2010-12-14

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  18. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOE Patents [OSTI]

    Reilly, Peter T.A.

    2014-05-13

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  19. Chemical Engineering Science 64 (2009) 4171 --4177 Contents lists available at ScienceDirect

    E-Print Network [OSTI]

    Daugulis, Andrew J.

    2009-01-01

    Chemical Engineering Science 64 (2009) 4171 -- 4177 Contents lists available at ScienceDirect Chemical Engineering Science journal homepage: www.elsevier.com/locate/ces Oxygen mass transfer of Chemical Engineering, Queen's University, Kingston, Ontario, K7L 3N6, Canada A R T I C L E I N F O A B

  20. Multiple equilibria in complex chemical reaction networks: extensions to entrapped species models

    E-Print Network [OSTI]

    Craciun, Gheorghe

    Multiple equilibria in complex chemical reaction networks: extensions to entrapped species models G of complex chemical reaction networks, taken with mass-action kinetics, to admit multiple equilibria.) In both papers, it was understood that the reactions were taking place in the context of what chemical