Abstract: The descriptors of organic compounds were calculated by means of semi-empirical PM3 method and the quantitative structure-retention relationship model of organic compounds on three columns of comprehensive two-dimensional gas chromatography were set by heuristic method. The good stability and predictive power of the multi-linear model were tested and the results showed the model had good linear relationships with all squared correlation coefficients more than 0.88 and each standard deviation less than 0.105. The leave-one-out cross-validated squared correlation coefficients were corresponding with the squared correlation coefficients from the model.

Key words: heuristic method, organic compounds, quantitative structure-retention relationship, comprehensive two-dimensional gas chromatography (GC×GC)