%0 Journal Article
%T Quantitative structure-gas chromatographic retention relationship of polycyclic aromatic sulfur heterocycles using molecular electronegativity-distance vector<br>多环芳香硫化合物的定量结构-气相色谱保留指数关系
%A LI Zhenghua
%A CHENG Fansheng
%A XIA Zhining
%A <br>李正华
%A 程凡圣
%A 夏之宁
%J 色谱
%D 2011
%I 
%X The chemical structures of 114 polycyclic aromatic sulfur heterocycles (PASHs) have been studied by molecular electronegativity-distance vector (MEDV). The linear relationships between gas chromatographic retention index and the MEDV have been established by a multiple linear regression (MLR) model. The results of variable selection by stepwise multiple regression (SMR) and the powerful predictive abilities of the optimization model appraised by leave-one-out cross-validation showed that the optimization model with the correlation coefficient (R) of 0.9947 and the cross-validated correlation coefficient (RCV) of 0.9940 possessed the best statistical quality. Furthermore, when the 114 PASHs compounds were divided into calibration and test sets in the ratio of 2:1, the statistical analysis showed our models possesses almost equal statistical quality, the very similar regression coefficients and the good robustness. The quantitative structure-retention relationship (QSRR) model established may provide a convenient and powerful method for predicting the gas chromatographic retention of PASHs.
%K gas chromatographic retention index
%K quantitative structure-retention relationship (QSRR)
%K molecular electronegativity-distance vector
%K polycyclic aromatic sulfur heterocycles<br>气相色谱保留指数
%K 定量结构-保留指数关系
%K 分子电性距离矢量
%K 多环芳香硫化合物
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=6579068328FE643F&jid=4D81E042D77AFEC6881D14759692069C&aid=02A9E954150672DE326238787C89198D&yid=9377ED8094509821&vid=771469D9D58C34FF&iid=CA4FD0336C81A37A&sid=E84BBBDDD74F497C&eid=CB423C9A71560A74&journal_id=1000-8713&journal_name=色谱&referenced_num=0&reference_num=16