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

Journal of the Iranian Chemical Research

مقاله 8، دوره 4، شماره 4، اسفند 2011، صفحه 287-290   

نویسنده

Mehrana Motiee^*

Young Researchers Club, Islamic Azad University, Arak Branch, Arak, Iran

چکیده

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.

کلیدواژه‌ها

QSAR؛ Retention index؛ Alkane؛ Alkene؛ PLS؛ LS-SVM

مراجع

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