Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (7): 649-656. Previous Articles     Next Articles

支持向量回归方法预报偶氮染料最大吸收波长

赵慧1, 陆文聪1, 宋海峰2   

  1. 1. 上海大学理学院化学系, 上海, 200436;
    2. 华东理工大学精细化工研究所, 上海, 200237
  • 投稿日期:2003-08-07 修回日期:2003-11-04 发布日期:2014-02-18
  • 通讯作者: 陆文聪,E-mail:wclu@mail.shu.edu.cn E-mail:wclu@mail.shu.edu.cn
  • 基金资助:
    国家自然科学基金(No.20373040)资助项目.

Support Vector Regression Applied to the Prediction of Maximum Absorption Wavelength of Azo Dyestuff

ZHAO Hui1, LU Wen-Cong1, SONG Hai-Feng2   

  1. 1. Department of Chemistry, School of Science, Shanghai University, Shanghai 200436;
    2. Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237
  • Received:2003-08-07 Revised:2003-11-04 Published:2014-02-18

Support vector regression was applied to represent the relationship between the owfp-p value and the structural parameters of azo dyestuff molecule,and owfp-p value was predicted by using leave-one method and the average absolute value of relative error was 4 18%.The default owfp-p value in Hyperchem was replaced with the predicted owfp-p value when the maximum absorption wavelength was calculated,thus the average absolute value of relative error was 3.8%.Therefore,the method can be used to predict the maximum absorption wavelength in the work of computer-aided molecular design of azo dyestuff.

Key words: azo dyestuff, SVM, ZINDO/S, owfp-p