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

•Determination of GC thermodynamic retention parameters from only few preliminary experiments.•Simulation of GC separation for any kind of temperature program.•Identification of coelutions and automatic ion selection for MS quantification.•Example of application to two sets of VOC with 16 and 93 compounds.•Such methodology can be easily transposed to any set of volatile compounds. 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.