QSPR Study of the Absorption Maxima of Azobenzene Dyes
作者：Jie Xu, Lei Wang, Li Liu, Zikui Bai, Luoxin Wang
關(guān)鍵字：QSPR
論文來源：期刊
具體來源：BULLETIN OF THE KOREAN CHEMICAL SOCIETY
發(fā)表時(shí)間：2012年
A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima of azobenzene dyes. The entire set of 191 azobenzenes was divided into a training set of 150 azobenzenes and a test set of 41 azobenzenes according to Kennard and Stones algorithm. A seven-descriptor model, with squared correlation coefficient (R2) of 0.8755 and standard error of estimation (s) of 14.476, was developed by applying stepwise multiple linear regression (MLR) analysis on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-many-out crossvalidation procedure, randomization tests, and validation through the test set.