METHODOLOGY FOR DERIVING QUANTITATIVE STRUCTURE RETENTION RELATIONSHIPS IN GAS-CHROMATOGRAPHY

Two types of models are postulated for deriving linear quantitative retention-structure models in gas chromatography (GC). They Were tested by using GC retention indices for a series of 41 alkylbenzenes and 34 physico-chemical (e.g., boiling point) and calculable (topological, steric and electronic) indices. The first type of model includes a limited (optimized) set of factors. These models obey the statistical requirements and should be reliable for predictions within the interpolation and extrapolation regions of the regression model parameters and for studying the interaction mechanism between the stationary phase and analyte molecules. The second type of model does not satisfy some of the statistical criteria at the cost of an increase in model accuracy. The calculated retention values could be used for identification purposes without standard compounds.