skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Correcting Saturation in Mass Spectrometry Data using Principal Components Analysis.

Abstract

Abstract not provided.

Authors:
; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1380093
Report Number(s):
SAND2016-8548C
647060
DOE Contract Number:
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the The Great Scientific Exchange National Meeting held September 18-23, 2016 in Minneapolis, MN.
Country of Publication:
United States
Language:
English

Citation Formats

DeJong, Stephanie, Hochrein, James M., Miller, Lance Lee, and Van Benthem, Mark. Correcting Saturation in Mass Spectrometry Data using Principal Components Analysis.. United States: N. p., 2016. Web.
DeJong, Stephanie, Hochrein, James M., Miller, Lance Lee, & Van Benthem, Mark. Correcting Saturation in Mass Spectrometry Data using Principal Components Analysis.. United States.
DeJong, Stephanie, Hochrein, James M., Miller, Lance Lee, and Van Benthem, Mark. Thu . "Correcting Saturation in Mass Spectrometry Data using Principal Components Analysis.". United States. doi:. https://www.osti.gov/servlets/purl/1380093.
@article{osti_1380093,
title = {Correcting Saturation in Mass Spectrometry Data using Principal Components Analysis.},
author = {DeJong, Stephanie and Hochrein, James M. and Miller, Lance Lee and Van Benthem, Mark},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 01 00:00:00 EDT 2016},
month = {Thu Sep 01 00:00:00 EDT 2016}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share:
  • Tandem mass spectrometry has been used to differentiate positional isomers of some monoalkylated naphthalenes. The basis of the distinction is the cluster of peaks from m/z 150 to 155. Principal components analysis can extract isomer-specific information that is not obvious from simple visual inspection of the spectra. The analysis led to the observation of similar trends in single-stage electron impact mass spectra. 16 refs., 8 figs.
  • Sampling of toxic organic compounds in air and precipitation began at US sites in the Integrated Atmospheric Deposition Network (IADN) on the Great Lakes in late 1990, and continues to the present. A parallel program of sampling at additional sites for the Lake Michigan Mass Balance (LMMB) program began in spring, 1994, and ended in fall, 1995. The purpose of his paper is to describe initial results of exploration of the structure of the data. The authors examined gas-phase concentrations at three US IADN sites and two LMMB sites using principal components analysis. This approach provides a broad perspective onmore » similarities and differences in the data from a variety of sampling locations.« less
  • Reducing atmosphere ash fusion temperatures (RAAFT's) and ash compositional data were obtained for 35 coal beds in eastern Kentucky during a joint Kentucky Geological Survey--US Geological Survey sampling program. After 12 statistically anomalous samples were excluded, 492 samples remained. About 8% of the 492 samples had pyritic Fe, calculated from pyritic S, greater than total Fe. P was omitted because of many missing values. Oxides of Al, Ca, Fe, K, Mg, Na, S, Si, and Ti were adjusted to sum to 100% and centered log ratios (J. Aitchison, 1986, The Statistical Analysis of Compositional Data) were calculated. Principal components (PC's)more » were calculated from Pearson correlation coefficients. RAAFT's were estimated by linear regression from the first and third PC's. The first PC contrasts SIO[sub 2], Al[sub 2]O[sub 3], TiO[sub 2], and K[sub 2]O with SO[sub 3], CaO, and Fe[sub 2]O[sub 3]. The third PC (12% of variance) contrasts Na[sub 2]O with Fe[sub 2]O[sub 3]. Regression coefficients for the first PC are about 1.5 times larger than those for the third. Equation r-squares are about 0.33. Standard errors of the estimates are 185 F for initial deformation temperature, 174 F for softening temperature, and 156 F for fluid temperature. Signs of PC loadings and regression coefficients indicate that higher ash basis concentrations of SiO[sub 2], Al[sub 2]O[sub 3], TiO[sub 2], K[sub 2]O, and Na[sub 2]O yield higher RAAFT's, while higher SO[sub 3], CaO, and Fe[sub 2]O[sub 3] result in lower RAAFT's.« less
  • Abstract not provided.