The prediction for chromatographic retention indez of volatile compounds by MLR and PLS

摘要：

A QSRR method was followed to relate the experimental Kovats retention indices of volatile compounds with their molecular connectivity indices. MLR and PLS methods within Cerius2 molecular modeling program package was used for the prediction of the retention indices of 44 volatile compounds and then validated by predictive-ability test in this study. The prediction results were in good agreement with the experimental values. The results demonstrated that models obtained by utilizing a small number of retention indices of some volatile compounds on different stationary phases could be used for accurately predicting RI values of volatile compounds on these stationary phases.

关键词： QSRR MLR PLS volatile compounds

作者: Hui Cao Zu-Guang Li De-Long Shen

作者单位: College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 471-479

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）