作者：Jie Xu, Lei Wang, Li Liu, Zikui Bai, Luoxin Wang
关键字：QSPR
论文来源：期刊
具体来源：BULLETIN OF THE KOREAN CHEMICAL SOCIETY
发表时间：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.