罗望子挥发性组分气相色谱保留时间的构效关系

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. 陈艳 CHEN Yan 1 first-author 岳玮 YUE Wei 1 徐州工程学院化学化工学院 徐州工程学院化学化工学院 School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology 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.. 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 Tamarindus indica L. valence connectivity index electrotopological state index electronegativity distance vector quantitative structure-retention relationship（QSRR） 10.14188/j.1671-8836.2010.05.019 R284 徐州市科技计划研究项目（XM08C015） 2010-05-01 2021-04-01 5 56