支持向量回归方法预报偶氮染料最大吸收波长

化学学报 ›› 2004, Vol. 62 ›› Issue (7): 649-656. 上一篇下一篇

研究论文

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. 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. 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

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摘要/Abstract

采用支持向量机方法建立了适用于偶氮染料的owf_p-p值(ZINDO/S方法中用来调整分子中∏轨道重叠程度的权重因子)与其分子结构参数间的定量关系,用留一法预报了该类染料的owf_p-p值,相对误差绝对值平均为4.8%.利用Hyperchem软件计算该类染料的最大吸收波长时,将计算机预报的owf_p-p值代替软件中默认的值0.585,结果表明,计算所得最大吸收波长的相对误差绝对值平均为3.8%,因此,本工作所用方法为该类染料提供了一种计算机预报最大吸收波长的有效方法,可以用作该类染料的计算机辅助分子设计.

关键词: 偶氮染料, 支持向量机(SVM), ZINDO/S, owf_p-p

Support vector regression was applied to represent the relationship between the owf_p-p value and the structural parameters of azo dyestuff molecule,and owf_p-p value was predicted by using leave-one method and the average absolute value of relative error was 4 18%.The default owf_p-p value in Hyperchem was replaced with the predicted owf_p-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, owf_p-p

引用此文

赵慧, 陆文聪, 宋海峰. 支持向量回归方法预报偶氮染料最大吸收波长[J]. 化学学报, 2004, 62(7): 649-656.

ZHAO Hui, LU Wen-Cong, SONG Hai-Feng. Support Vector Regression Applied to the Prediction of Maximum Absorption Wavelength of Azo Dyestuff[J]. Acta Chimica Sinica, 2004, 62(7): 649-656.

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支持向量回归方法预报偶氮染料最大吸收波长

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

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