用投影寻踪方法研究环烷烃保留指数与拓扑指数的定量构性关系  

Studies on QSPR Between GC Retention Indices And Topological Indices of Cycloalkanes by Using Projection Pursuit Method

作　　者：杜一平[1] 梁逸曾[1] 王文明[2] 

机构地区：[1]中南大学化学化工学院,长沙410083 [2]山东理工大学化工学院,淄博255000

出　　处：《高等学校化学学报》2003年第10期1795-1797,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 175 0 3 6)资助

摘　　要：Based on the results obtained from projection pursuit, all cycloalkanes investigated show an interesting classification. Thus, a new variable named class distance variable of cycloalkane, which essentially describes information of branch, number of rings in the molecules and homologous series for cycloalkanes, is proposed. With the help of the new variable, both of fitting and prediction accuracy of the regression model can be dramatically improved.Based on the results obtained from projection pursuit, all cycloalkanes investigated show an interesting classification. Thus, a new variable named class distance variable of cycloalkane, which essentially describes information of branch, number of rings in the molecules and homologous series for cycloalkanes, is proposed. With the help of the new variable, both of fitting and prediction accuracy of the regression model can be dramatically improved.

关 键 词：投影寻踪 环烷烃 保留指数 拓扑指数 构性关系 色谱 

分 类 号：O624.1[理学—有机化学]