Gas chromatography-mass spectroscopy optimization by computer simulation, application to the analysis of 93 volatile organic compounds in workplace ambient air

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. (C) 2014 Elsevier B.V. All rights reserved.