摘要
A quantitative structure-retention relationship（QSRR） study has been carried out on the gas chromatograph-mass spectrometry（GC-MS） system retention time（RT） of two sets of illicit drugs by using molecular structural descriptors.Heuristic method（HM） was utilized to construct the linear models.Appropriate models with low standard errors and high correlation coefficients were obtained（R2=0.9873,F=390.18 for data set 1 and R2=0.9881,F=749.13 for data set 2）.The results of leave-one-out cross validation showed good predictive ability of these proposed models（R c2v= 0.9812 and R c2v= 0.9824,respectively）.Each molecular descriptor in the two models was disputed to unfold the relationship between the molecular structures and RT.
A quantitative structure-retention relationship（QSRR） study has been carried out on the gas chromatograph-mass spectrometry（GC-MS） system retention time（RT） of two sets of illicit drugs by using molecular structural descriptors.Heuristic method（HM） was utilized to construct the linear models.Appropriate models with low standard errors and high correlation coefficients were obtained（R2=0.9873,F=390.18 for data set 1 and R2=0.9881,F=749.13 for data set 2）.The results of leave-one-out cross validation showed good predictive ability of these proposed models（R c2v= 0.9812 and R c2v= 0.9824,respectively）.Each molecular descriptor in the two models was disputed to unfold the relationship between the molecular structures and RT.
基金
supported by the key program of National Natural Science Foundation of China (No. 90612016)
