高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (11): 1518.

• 研究论文 • 上一篇    下一篇

正交递归选择法及其应用

朱尔一, 杨芃原, 邓志威, 黄本立   

  1. 厦门大学化学系, 厦门 361005
  • 收稿日期:1993-01-08 修回日期:1993-05-21 出版日期:1993-11-24 发布日期:1993-11-24
  • 通讯作者: 朱尔一, 男, 36岁, 博士后.
  • 作者简介:朱尔一, 男, 36岁, 博士后.
  • 基金资助:

    国家人事部博士后基金

Orthogonal ization Recurrence Selection Method and Its Application

ZHU Er-Yi, YANG Peng-Yuan, DENG Zhi-Wei, HUANG Ben-Li   

  1. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1993-01-08 Revised:1993-05-21 Online:1993-11-24 Published:1993-11-24

PDF (PC)

被引次数

14

摘要： 本文提出了一种新的变量筛选法——正交递归选择法,该法可以得到预报能力较强的模型,即PRESS(预报残差平方和)值较低的模型.用该法处理构效关系问题,并与逐步回归正向选择法及PLS回归法进行了比较,得到满意的结果。

关键词: 变量筛选, PRESS判据, 逐步回归, PLS回归, Gram-Schmidt正交化

Abstract: Anew model selection method named orthogonalization recurrence selection (ORS) method is proposed.By use of this method the model with higher predictive ability can be ob-tainded or the lower PRESSstatistic values of the model can be achieved.The comparison is made among forward selection method in the stepwise regression and PLSas well as ORSmethods through the example of QSAR(quantitative structure activity relationship).

Key words: Model selection, PRESS criterion, Stepwise regression, PLS regression, Gram-Schmidt ortllogonalization

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