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

Title: 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 » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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:
Journal Article: 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},
url = {https://www.osti.gov/biblio/1399227}, journal = {Rapid Communications in Mass Spectrometry},
issn = {0951-4198},
number = 3,
volume = 31,
place = {United States},
year = {2016},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

The role of direct high-resolution mass spectrometry in foodomics
journal, July 2015


Mass Spectrometry: Recent Advances in Direct Open Air Surface Sampling/Ionization
journal, January 2013


Characterization of Vegetable Oils by Electrospray Ionization Mass Spectrometry Fingerprinting:  Classification, Quality, Adulteration, and Aging
journal, November 2005


Quantitative Comparison of Tandem Mass Spectra Obtained on Various Instruments
journal, May 2016


Forensic Chemistry and Ambient Mass Spectrometry: A Perfect Couple Destined for a Happy Marriage?
journal, February 2016


Ambient Ionization Mass Spectrometry for Point-of-Care Diagnostics and Other Clinical Measurements
journal, January 2016


Qualitative characterization of a transesterification product of coconut oil by FIA-APCI-MS
journal, March 2015


An open port sampling interface for liquid introduction atmospheric pressure ionization mass spectrometry: Open port sampling interface
journal, August 2015


Mechanisms of Real-Time, Proximal Sample Processing during Ambient Ionization Mass Spectrometry
journal, December 2013


Estimation of Error Rates in Discriminant Analysis
journal, February 1968


Fingerprinting and aging of ink by easy ambient sonic-spray ionization mass spectrometry
journal, January 2010


Triacylglycerol Structures of food fats high in Saturated Acids by hplc and mass Spectrometry
journal, March 2001


Direct analysis in real time—a critical review on DART-MS
journal, September 2013


Combination Atmospheric Pressure Solids Analysis Probe and Desorption Electrospray Ionization Mass Spectrometry Ion Source
journal, November 2009


Optimization and testing of mass spectral library search algorithms for compound identification
journal, September 1994


Versatile New Ion Source for the Analysis of Materials in Open Air under Ambient Conditions
journal, April 2005


Similarity among Tandem Mass Spectra from Proteomic Experiments:  Detection, Significance, and Utility
journal, May 2003


Mass spectrometric analysis of long-chain lipids
journal, November 2010


Comparing similar spectra: From similarity index to spectral contrast angle
journal, January 2002


Analysis of Solids, Liquids, and Biological Tissues Using Solids Probe Introduction at Atmospheric Pressure on Commercial LC/MS Instruments
journal, December 2005


Ambient ionization mass spectrometry
journal, July 2015


Ambient mass spectrometry using desorption electrospray ionization (DESI): instrumentation, mechanisms and applications in forensics, chemistry, and biology
journal, October 2005


Open Access UHPSFC/MS - an additional analytical resource for an academic mass spectrometry facility: Open Access UHPSFC/MS
journal, July 2016


Miniature and Fieldable Mass Spectrometers: Recent Advances
journal, October 2015


Established and emerging atmospheric pressure surface sampling/ionization techniques for mass spectrometry
journal, September 2008


Typification and quality control of the Andiroba (Carapa guianensis) oil via mass spectrometry fingerprinting
journal, January 2013


    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