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

Abstract

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