罗望子挥发性组分气相色谱保留时间的构效关系

QSRR Study on the Gas Chromatographic Retention Time of Components from Essential Oil of Tamarindus Indica L.

依据新建的价连接性指数(mJ)、电性拓扑状态指数(ei)及改进的电性距离矢量(mi)构建47种罗望子(Tamarindus indica L.)挥发性组分的定量结构-色谱保留相关(QSRR)模型.该模型的相关系数R=0.989,LOO(leave-one-out)交互验证相关系数RCV=0.978,证明所建模型具有良好的稳健性及预测能力.结果表明,多种指数联合能够较全面地表征分子结构特征,有效揭示影响化合物色谱保留时间的本质因素.

The QSRR（quantitative structure-retention relationships）model of the 47components from essential oil of Tamarindus indica L.was constructed based on valence connectivity index（mJ）,electrotopological state index（ei）and molecular electronegativity distance vector（mi）.The correlation coefficient（R）and the cross-validation correlation coefficient（RCV）were 0.989and 0.978,respectively.The results demonstrate that the model is highly reliable with a good predictive ability.It is concluded that combination of different index can characterize molecular structure better and explain the nature of tRof components from essential oil of Tamarindus indica L..