QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinat...QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinated positions were also used and model II was obtained. In studied cases, the predictive ability of the KPLS model is comparable or superior to those of PLS and ANN. The results indicate that KPLS can be used as an alternative powerful modeling tool for QSPR studies.展开更多
基金the National Natural Science Foundation of China(No.20275026).
文摘QSPR models of PCDD/Fs were generated by means of kernel partial least squares. The molecular distance-edge vector method was used as descriptors to get model I for predicting PCDD/Fs retention behavior. The chlorinated positions were also used and model II was obtained. In studied cases, the predictive ability of the KPLS model is comparable or superior to those of PLS and ANN. The results indicate that KPLS can be used as an alternative powerful modeling tool for QSPR studies.
