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 com...

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