Authors: Shadpour Mallakpour Mehdi Hatami Sajad Khooshechin Hassan Golmohammadi
Publish Date: 2014/01/08
Volume: 116, Issue: 2, Pages: 989-1000
Abstract
The use of quantitative structure–property relationships is proposed for the calculation of temperature of 10 mass loss T 10 for a number of 50 optically active polymers The descriptors involved in these models were calculated from the structures of the repeating units The important descriptors were selected applying genetic algorithm–partial least squares GA–PLS technique A PLS method was used to select the best descriptors and the selected descriptors were used as inputs for support vector machine SVM model The root mean square errors for the SVM calculated T 10 of training and prediction sets are 9842 and 10384 respectively which are smaller than those obtained by PLS model 27970 and 34416 respectively The results obtained showed the ability of the developed SVM to predict T 10 of various chiral polymers Also results revealed the superiority of the SVM over the PLS model
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