金莲花挥发性组分色谱保留值的构效关系研究  

Study on quantitative structure- retention relationship of volatile components in Trollius chinensis Bunge

作　　者：秦文斌[1] 冷检 秦正龙[1] 冯长君[2] 

机构地区：[1]江苏师范大学化学化工学院,江苏徐州221116 [2]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《日用化学工业》2014年第12期680-682,共3页China Surfactant Detergent & Cosmetics

基　　金：国家自然科学基金资助项目(21075138)

摘　　要：为了研究金莲花挥发性组分的色谱保留性质,基于分子价连接性指数（mXtV）和原子类型电性拓扑状态指数（Ek）,构建金莲花挥发性组分分子结构与色谱保留时间的定量构效关系模型,其多元线性回归方程的相关系数为0.987,并用Jackknife法对模型的稳健性进行检验,其相关系数均在0.985～0.989之间,具有高度的稳健性和良好的预测能力,有效地揭示了影响金莲花挥发性组分色谱保留时间的本质因素。In order to study chromatographic retention time of volatile components in Trollius chinensis Bunge,molecular valence connectivity index（mXtV） and atom- type electro- topological state index（ Ek）,were used to characterize the structures of 38 volatile compounds from Trollius chinensis Bunge. The quantitative structure-retention relationship model usingmXtVand Ekwas developed to predict chromatographic retention time of volatile components in Trollius chinensis Bunge. The correlation coefficient（ R） of the model is 0. 987. The robustness of the regression model was validated by Jackknife method,and the results showed that the R lies between 0. 985 and 0. 989. The present study demonstrates that the model is highly reliable and has favorable predictive capacity,and can effectively elucidate the essential factor that affecting the chromatographic retention time of volatile compounds in Trollius chinensis Bunge.

关 键 词：挥发性组分 金莲花 保留时间 分子价连接性指数 原子类型电性拓扑状态指数 定量结构-色谱保留关系 

分 类 号：TQ654[化学工程—精细化工]