白毛银露梅挥发性组分色谱保留时间的预测

基于分子形状指数n K、Kier分子价连接性指数m Xt V、原子类型电性拓扑状态指数Ek ，通过多元线性回归及最佳变量子集方法，构建白毛银露梅挥发性组分分子结构与色谱保留时间t的定量构效关系模型。并用Jackknife法对模型的稳健性进行检验。结果表明：分子形状指数、Kier分子价连接性指数和原子类型电性拓扑状态指数能够较全面地表征分子结构特征，有效地揭示了影响白毛银露梅挥发性组分色谱保留时间的本质因素。

Prediction of Chromatographic Retention Time of Volatile Compounds in Potentilla glabra var.mandshurica Maxim

Based on the molecular shape indexn K,Kier’s molecular valence connectivity index m Xt V ,at-om-type electrotopological state index Ek ,a quantitative structure-retention relationship between n K,m Xt V ,Ek and chromatographic retention time t of volatile components from Potentilla glabra var.mandshurica Maxim is developed by using multiple linear regression and Leaps-and-Bounds regression respectively.The robustness of the regression model was validated by Jackknife method.The present study demonstrates can better elucidate the change rule of chromatographic retention time for volatile compounds from Potentilla glabra var.mandshuri-ca Maxim.