多环芳香硫化合物的定量结构-气相色谱保留指数关系  

Quantitative structure-gas chromatographic retention relationship of polycyclic aromatic sulfur heterocycles using molecular electronegativity-distance vector

作　　者：李正华[1] 程凡圣[1] 夏之宁[1] 

机构地区：[1]重庆大学化学化工学院,重庆400030

出　　处：《色谱》2011年第1期63-69,共7页Chinese Journal of Chromatography

基　　金：国家自然科学基金(No.20775096);科技部国际合作项目(No.2010DFA32680)

摘　　要：应用分子电性距离矢量(MEDV)对114个多环芳香硫化合物(PASHs)进行结构表征,通过多元线性回归建立了PASHs的气相色谱保留指数与MEDV参数之间的定量结构-保留值关系模型;同时采用逐步回归分析进行变量筛选,继而以留一法交互检验对所得优化模型进行预测能力评价,所建立的模型的相关系数为0.994 7,交互检验相关系数为0.994 0,表明该优化模型具有良好的稳定性和预测能力。此外,通过将样本集按2∶1分成校准集和测试集预测,统计分析结果显示所建的模型具有良好的相关性和稳定性。本文所建的定量结构-保留值关系(QS-RR)模型为预测PASHs的气相色谱保留指数提供了一个便捷有效的新方法。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 0.994 7 and the cross-validated correlation coefficient（RCV） of 0.994 0 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.

关 键 词：气相色谱保留指数 定量结构-保留指数关系 分子电性距离矢量 多环芳香硫化合物 

分 类 号：O658[理学—分析化学]