Use of a Simple Additive Scheme to Predict the GC Retention Indices of Aromatic Compounds with Different Structures

Abstract

A simple algorithm is proposed for prediction of linear retention indices, RI, of organic compounds with different structures. The algorithm is based on the hypothesis that any structural moiety of a molecule contributes to gas chromatographic retention to a different extent, depending on its molecular environment. For a given moiety the mean structural increment (MSI) is calculated from the difference between the retention indices of two molecules, one containing it and one not, in different compound families. The mean of these values is the MSI for the corresponding moiety. The correlation between predicted and experimental values affords r2 = 0.992 and the mean relative error is 1.65% for n = 92 compounds.