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Anal Chim Acta

Title:		"Gas chromatography-mass spectroscopy optimization by computer simulation, application to the analysis of 93 volatile organic compounds in workplace ambient air"
Author(s):		Randon J; Maret L; Ferronato C;
Address:		"ISA Institut des Sciences Analytiques, Universite Claude Bernard Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France. Electronic address: randon@univ-lyon1.fr. ISA Institut des Sciences Analytiques, Universite Claude Bernard Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France. IRCELYON Institut de recherches sur la catalyse et l'environnement de Lyon, Universite Claude Bernard Lyon1, 2 avenue Albert Einstein, 69626 Villeurbanne, France"
Journal Title:		Anal Chim Acta
Year:		2014
Volume:		20140115
Issue:
Page Number:		258 - 264
DOI:		10.1016/j.aca.2014.01.016
ISSN/ISBN:		1873-4324 (Electronic) 0003-2670 (Linking)
Abstract:		"GC-MS optimization method including both advantages from chromatographic separation and mass spectrometric detection was designed for a set of 93 volatile organic compounds. Only a few experiments were necessary to determine the thermodynamic retention parameters for all compounds on a RTX-VMS column. From these data, computer simulation was used in order to predict the retention times of the compounds in temperature programmed gas chromatography. Then, an automatic selection of ions from the NIST database was performed and compared to the optimum conditions (full separation of VOC). This simulation-selection procedure was used to screen a numerous set of GC and MS conditions in order to quickly design a GC-MS method whatever the set of compounds considered"
Keywords:		"Air Pollutants, Occupational/*analysis *Computer Simulation Gas Chromatography-Mass Spectrometry/*methods Volatile Organic Compounds/*analysis *Workplace Gas ghromatography-mass spectroscopy Ion selection Simulation Volatile organic compounds;"
Notes:		"MedlineRandon, J Maret, L Ferronato, C eng Netherlands 2014/02/05 Anal Chim Acta. 2014 Feb 17; 812:258-64. doi: 10.1016/j.aca.2014.01.016. Epub 2014 Jan 15"