The use of molecular-statistical methods for the calculation of thermodynamic characteristics of adsorption for identification of organic compounds by gas chromatography–mass spectrometry

Abstract

The current state of research on the theoretical description of adsorption in the Henry region by semiempirical molecular-statistical procedures, as applied to identification of organic compounds in complex mixtures, is considered. Various approaches to correcting the atom–atom potential parameters used to determine thermodynamic characteristics of adsorption are compared. Examples of calculations involved in the chromatographic and chromatography–mass spectrometric identification of model and real organic compounds including isomers are given. The bibliography includes 89 references.