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.

作　　者：陈艳[1] 岳玮[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《武汉大学学报（理学版）》2010年第5期527-531,共5页Journal of Wuhan University:Natural Science Edition

基　　金：徐州市科技计划研究项目(XM08C015)

摘　　要：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..

关 键 词：罗望子 价连接性指数 电性拓扑状态指数 电性距离矢量 定量结构-色谱保留相关 

分 类 号：TS201.1[轻工技术与工程—食品科学]