高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (1): 36.

• 研究论文 • 上一篇    下一篇

子空间比较法研究拓扑块的变量关系及变量选择

沈菊文, 胡黔楠, 梁逸曾   

  1. 中南大学化学化工学院中药现代化研究中心, 长沙 410083
  • 收稿日期:2003-12-04 出版日期:2005-01-10 发布日期:2005-01-10
  • 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的研究.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.

Application of Subspace Comparison Method in Studying the Relationship Between Topological Block Variables and Variable Selection

SHEN Ju-Wen, HU Qian-Nan, LIANG Yi-Zeng   

  1. Research Center of Modernization of Chinese Herb Medicine, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
  • Received:2003-12-04 Online:2005-01-10 Published:2005-01-10

PDF (PC)

被引次数

11

摘要： 用子空间比较法研究由不同拓扑指数构成的块变量之间的关系,提出了一种变量选择的新方法.以530种烷烃的5大类拓扑指数为样本进行比较,得到了反映拓扑块变量间线性相关关系的夹角余弦值,以及这些子空间所对应的结构信息.结合子空间比较的结果选择变量,对上述烷烃的沸点值进行回归,R=0.9948,S=4.08,交互检验预测误差LOO=4.38

关键词: 子空间比较法, 拓扑指数, 块变量, 变量选择

Abstract: This paper cares about the relationship about the block variables instead of individual topological index so that we can use subspace comparison to study the high dimensional problem. The data are about five series of topological indices of 530 saturated hydrocarbons. By the cosines of the angles between any two block-variables, the linear correlation between different block variables is studied. It is a good model of boiling point of 530 saturated hydrocarbons with variables, which are selected by the subspace comparison. The subspace comparison is a new method to select variable.

Key words: Subspace comparison, Topological index, Block variable, Variable selection

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