南京理工大学学报（自然科学版）2012，Vol.36Issue(2)：359-363,5.
用手性连接性指数预测手性有机酸的保留指数
Retention Indexes Prediction of Chiral Organic Acids Using Chiral Connectivity Indices
摘要
Abstract
A better p.hiral connectivity index '"A',' is obtained by extending the molecular connectivity index mXt". The new indicemXu can describe the chiral information of chiral molecules. The quantitative structure-retention index relationship ( QSRR ) between mXu: and the thin-layer chromatogram retention index -RM of 18 chiral organic acids(8 hydroxyl acids and 10 amino acids) is investigated with the multivariate statistical regression. The optimal two-parameter QSRR model is set up by leaps-and-bounds regression analysis, and its traditional correlation coefficient R~ and the cross-validation correlation coefficient Q2 of leave-one-out( LOO) are 0. 915 and 0. 878 respectively. The results show that the model from extended topological indices has good reliability and predictive ability and is better than that of Kier's connectivity indices. From the two ehiral connectivity indices °c.X"p 4.Xpc,, it can be seen that the two-dimensional structure and the chiral characteristics of the molecular are the decisive factors affecting the the retention index of the chiral organic acids. The results show that the parametermXtv is rational and efficient for representing the retention indexes of the chiral organic acids.关键词
羟基酸/氨基酸/保留指数/分子连接性指数/手性指数/定量构效关系Key words
hydroxyl acids/ ammo acids/ retention indexes/ molecular connectivity indexes/ chiral indexes/ quantitative structure-retention index relationship分类
化学化工引用本文复制引用
唐自强,冯长君..用手性连接性指数预测手性有机酸的保留指数[J].南京理工大学学报（自然科学版）,2012,36(2):359-363,5.基金项目
国家自然科学基金(21075138) （21075138）
江苏省高校自然科学基金(08KJD610003) （08KJD610003）
徐州市科技局基金(XZZD1104) （XZZD1104）
贾汪区科技局基金(XM 10A05) （XM 10A05）
