中文摘要：

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。

英文摘要：

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.