QSAR study of retention index of different alkanes and alkenes using different chemometrics methods

An important property that has been extensively studied in quantitative structure activity relationship (QSAR) is the chromatographic retention index. QSAR study is suggested for the prediction of retention index of alkanes and alkenes compounds. Modeling of the retention index of alkanes and alkenes compounds as a function of molecular structures was established by different chemometrics methods. These models were applied for the prediction of the retention index of these compounds, which were not in the modeling procedure. In the present study, the PLS and LS-SVM methods were applied in QSAR for modeling the relationship between the retention index 179 alkanes and alkenes compounds by using structural molecular descriptors.