Quantitative Structure-Retention Time Relationship for Retention Time of Coffee Flavor Compounds

The coffee flavor compounds acquire a significant place in the improving the flavor of cigarette. In the present paper, the support vector machine is used to develop quantitative relationships between the retention time and four molecular descriptors of 52 compounds. The model of support vector machine gives good statistical results compared to those give by multiple linear regressions and support vector machine. The contribution of each descriptor to structure-retention time relationships was evaluated. It indicates the importance of the atoms number and type of parameter. The proposed method can be successfully used to predict the retention time with only four molecular descriptors which can be calculated directly from molecular structure alone.