Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry
Abstract
An “Open Access”-like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in-house developed integrated software with a simple, small and relatively low-cost mass spectrometry system introduced here fills this void. Software was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendorprovided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. As a result, using the developed software platform near real-time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave-one-out cross-validation. In conclusion, this work illustratesmore »
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1399227
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Rapid Communications in Mass Spectrometry
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 3; Journal ID: ISSN 0951-4198
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING
Citation Formats
Van Berkel, Gary J., and Kertesz, Vilmos. Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry. United States: N. p., 2016.
Web. doi:10.1002/rcm.7792.
Van Berkel, Gary J., & Kertesz, Vilmos. Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry. United States. https://doi.org/10.1002/rcm.7792
Van Berkel, Gary J., and Kertesz, Vilmos. Tue .
"Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry". United States. https://doi.org/10.1002/rcm.7792. https://www.osti.gov/servlets/purl/1399227.
@article{osti_1399227,
title = {Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry},
author = {Van Berkel, Gary J. and Kertesz, Vilmos},
abstractNote = {An “Open Access”-like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in-house developed integrated software with a simple, small and relatively low-cost mass spectrometry system introduced here fills this void. Software was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendorprovided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. As a result, using the developed software platform near real-time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave-one-out cross-validation. In conclusion, this work illustrates that an open port sampling interface/mass spectrometer combination, with appropriate instrument control and data processing software, is a viable direct liquid extraction sampling and analysis system suitable for the non-expert user and near real-time sample classification via database matching.},
doi = {10.1002/rcm.7792},
journal = {Rapid Communications in Mass Spectrometry},
number = 3,
volume = 31,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2016},
month = {Tue Nov 15 00:00:00 EST 2016}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 22 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
The role of direct high-resolution mass spectrometry in foodomics
journal, July 2015
- Ibáñez, Clara; Simó, Carolina; García-Cañas, Virginia
- Analytical and Bioanalytical Chemistry, Vol. 407, Issue 21
Point-and-shoot: rapid quantitative detection methods for on-site food fraud analysis – moving out of the laboratory and into the food supply chain
journal, January 2015
- Ellis, David I.; Muhamadali, Howbeer; Haughey, Simon A.
- Analytical Methods, Vol. 7, Issue 22
Ballpoint Pen Inks: Characterization by Positive and Negative Ion-Electrospray Ionization Mass Spectrometry for the Forensic Examination of Writing Inks
journal, November 2002
- Ng, Lay-Keow; Lafontaine, Pierre; Brazeau, Luc
- Journal of Forensic Sciences, Vol. 47, Issue 6
Mass Spectrometry: Recent Advances in Direct Open Air Surface Sampling/Ionization
journal, January 2013
- Monge, María Eugenia; Harris, Glenn A.; Dwivedi, Prabha
- Chemical Reviews, Vol. 113, Issue 4
Characterization of Vegetable Oils by Electrospray Ionization Mass Spectrometry Fingerprinting: Classification, Quality, Adulteration, and Aging
journal, November 2005
- Catharino, Rodrigo Ramos; Haddad, Renato; Cabrini, Liliane Girotto
- Analytical Chemistry, Vol. 77, Issue 22
Quantitative Comparison of Tandem Mass Spectra Obtained on Various Instruments
journal, May 2016
- Bazsó, Fanni Laura; Ozohanics, Oliver; Schlosser, Gitta
- Journal of The American Society for Mass Spectrometry, Vol. 27, Issue 8
Atmospheric pressure chemical ionization mass spectrometry for analysis of lipids
journal, April 2001
- Byrdwell, William Craig
- Lipids, Vol. 36, Issue 4
Forensic Chemistry and Ambient Mass Spectrometry: A Perfect Couple Destined for a Happy Marriage?
journal, February 2016
- Correa, Deleon N.; Santos, Jandyson M.; Eberlin, Livia S.
- Analytical Chemistry, Vol. 88, Issue 5
Ambient Ionization Mass Spectrometry for Point-of-Care Diagnostics and Other Clinical Measurements
journal, January 2016
- Ferreira, Christina R.; Yannell, Karen E.; Jarmusch, Alan K.
- Clinical Chemistry, Vol. 62, Issue 1
Qualitative characterization of a transesterification product of coconut oil by FIA-APCI-MS
journal, March 2015
- Cortese, M.; Ricciutelli, M.; Censi, R.
- International Journal of Cosmetic Science, Vol. 37, Issue 4
An open port sampling interface for liquid introduction atmospheric pressure ionization mass spectrometry: Open port sampling interface
journal, August 2015
- Van Berkel, Gary J.; Kertesz, Vilmos
- Rapid Communications in Mass Spectrometry, Vol. 29, Issue 19
Mechanisms of Real-Time, Proximal Sample Processing during Ambient Ionization Mass Spectrometry
journal, December 2013
- Venter, Andre R.; Douglass, Kevin A.; Shelley, Jacob T.
- Analytical Chemistry, Vol. 86, Issue 1
Estimation of Error Rates in Discriminant Analysis
journal, February 1968
- Lachenbruch, Peter A.; Mickey, M. Ray
- Technometrics, Vol. 10, Issue 1
Fingerprinting and aging of ink by easy ambient sonic-spray ionization mass spectrometry
journal, January 2010
- Lalli, Priscila M.; Sanvido, Gustavo B.; Garcia, Jerusa S.
- The Analyst, Vol. 135, Issue 4
Triacylglycerol Structures of food fats high in Saturated Acids by hplc and mass Spectrometry
journal, March 2001
- Neff, William E.; Byrdwell, Wm. C.; List, Gary R.
- Journal of Liquid Chromatography & Related Technologies, Vol. 24, Issue 6
Direct analysis in real time—a critical review on DART-MS
journal, September 2013
- Gross, Jürgen H.
- Analytical and Bioanalytical Chemistry, Vol. 406, Issue 1
Combination Atmospheric Pressure Solids Analysis Probe and Desorption Electrospray Ionization Mass Spectrometry Ion Source
journal, November 2009
- Lloyd, Julie A.; Harron, Andrew F.; McEwen, Charles N.
- Analytical Chemistry, Vol. 81, Issue 21
Optimization and testing of mass spectral library search algorithms for compound identification
journal, September 1994
- Stein, Stephen E.; Scott, Donald R.
- Journal of the American Society for Mass Spectrometry, Vol. 5, Issue 9
Versatile New Ion Source for the Analysis of Materials in Open Air under Ambient Conditions
journal, April 2005
- Cody, Robert B.; Laramée, James A.; Durst, H. Dupont
- Analytical Chemistry, Vol. 77, Issue 8, p. 2297-2302
Similarity among Tandem Mass Spectra from Proteomic Experiments: Detection, Significance, and Utility
journal, May 2003
- Tabb, David L.; MacCoss, Michael J.; Wu, Christine C.
- Analytical Chemistry, Vol. 75, Issue 10
Mass spectrometric analysis of long-chain lipids
journal, November 2010
- Murphy, Robert C.; Axelsen, Paul H.
- Mass Spectrometry Reviews, Vol. 30, Issue 4
Comparing similar spectra: From similarity index to spectral contrast angle
journal, January 2002
- Wan, Katty X.; Vidavsky, Ilan; Gross, Michael L.
- Journal of the American Society for Mass Spectrometry, Vol. 13, Issue 1
Analysis of Solids, Liquids, and Biological Tissues Using Solids Probe Introduction at Atmospheric Pressure on Commercial LC/MS Instruments
journal, December 2005
- McEwen, Charles N.; McKay, Richard G.; Larsen, Barbara S.
- Analytical Chemistry, Vol. 77, Issue 23
Ambient ionization mass spectrometry
journal, July 2015
- Lebedev, A. T.
- Russian Chemical Reviews, Vol. 84, Issue 7
Ambient mass spectrometry using desorption electrospray ionization (DESI): instrumentation, mechanisms and applications in forensics, chemistry, and biology
journal, October 2005
- Takáts, Zoltán; Wiseman, Justin M.; Cooks, R. Graham
- Journal of Mass Spectrometry, Vol. 40, Issue 10
Open Access UHPSFC/MS - an additional analytical resource for an academic mass spectrometry facility: Open Access UHPSFC/MS
journal, July 2016
- Herniman, Julie M.; Langley, G. John
- Rapid Communications in Mass Spectrometry, Vol. 30, Issue 15
Miniature and Fieldable Mass Spectrometers: Recent Advances
journal, October 2015
- Snyder, Dalton T.; Pulliam, Christopher J.; Ouyang, Zheng
- Analytical Chemistry, Vol. 88, Issue 1
Established and emerging atmospheric pressure surface sampling/ionization techniques for mass spectrometry
journal, September 2008
- Van Berkel, Gary J.; Pasilis, Sofie P.; Ovchinnikova, Olga
- Journal of Mass Spectrometry, Vol. 43, Issue 9
Typification and quality control of the Andiroba (Carapa guianensis) oil via mass spectrometry fingerprinting
journal, January 2013
- Cabral, Elaine C.; da Cruz, Georgiana F.; Simas, Rosineide C.
- Analytical Methods, Vol. 5, Issue 6
Works referencing / citing this record:
Solvent effects on differentiation of mouse brain tissue using laser microdissection ‘cut and drop’ sampling with direct mass spectral analysis
journal, February 2018
- Cahill, John F.; Kertesz, Vilmos; Porta, Tiffany
- Rapid Communications in Mass Spectrometry, Vol. 32, Issue 5