高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (10): 1795.

• 研究简报 • 上一篇    下一篇

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

杜一平1,2, 梁逸曾1, 王文明2   

  1. 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
  • 收稿日期:2002-11-04 出版日期:2003-10-24 发布日期:2003-10-24
  • 通讯作者: 梁逸曾(1950年出生),男,教授,博士生导师,从事化学计量学与中药指纹图谱研究.E-mail:yzliang@cs.hn.cn E-mail:yzliang@cs.hn.cn
  • 基金资助:

    国家自然科学基金(批准号:20175036)资助

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

DU Yi-Ping1,2, LIANG Yi-Zeng1, WANG Wen-Ming2   

  1. 1. College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China;
    2. College of Chemical Engineering, Shandong University of Technology, Zibo 255000, China
  • Received:2002-11-04 Online:2003-10-24 Published:2003-10-24

PDF (PC)

被引次数

11

关键词: 投影寻踪, 构性关系, 环烷烃, 保留指数

Abstract: 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.

Key words: Projection pursuit, QSPR, Cycloalkanes, Retention index

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