| 判别符合率递增法辅助酚类化合物构效关系研究 |
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| 引用本文： | 孙立贤,徐芬,宋新华,俞汝勤.判别符合率递增法辅助酚类化合物构效关系研究[J].环境科学学报,1994,14(4):501-505. |
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| 作者姓名： | 孙立贤 徐芬 宋新华 俞汝勤 |
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| 作者单位： | 湖南大学化学化工系，湖南师范大学化学系 |
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| 摘 要： | 计算了酚类化合物的分子连接性指数及其在正辛醇和水之间的分配系数ｌｏｇＰ，运用新近提出的数学方法－判别符合率递增法，对酚类化合物的构效关系进行了研究，所得结果优于逐步判别法及穷举法。
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| 关 键 词： | 化学计量学 判别符合率 递增法 酚类化合物 |
| 收稿时间： | 1993/5/11 0:00:00 |
DISCRIMINATION COINCIDENCE RATE INCREASING METHOD AIDED STUDIES OF STRUCTURE-ACTIVITY RELATIONSHIP OF PHENOLIC COMPOUNDS |
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| Sun Lixian,Xu Fen,Shong Xinhua and Yu Ruqin.DISCRIMINATION COINCIDENCE RATE INCREASING METHOD AIDED STUDIES OF STRUCTURE-ACTIVITY RELATIONSHIP OF PHENOLIC COMPOUNDS[J].Acta Scientiae Circumstantiae,1994,14(4):501-505. |
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| Authors: | Sun Lixian Xu Fen Shong Xinhua and Yu Ruqin |
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| Institution: | Department of Chemistry and Chemical Engineering, Hunan University, Changsha 410082,Department of Chemistry and Chemical Engineering, Hunan University, Changsha 410082,Department of Chemistry and Chemical Engineering, Hunan University, Changsha 410082 and Department of Chemistry and Chemical Engineering, Hunan University, Changsha 410082 |
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| Abstract: | Molecular connectivity index(ixv)and LogP(the logarithm of partition coefficient between n-octanol and water)of phenolic compounds are calcula-ted.A new mathematical method-discrimination coincidence rate increasing method(DCRIM) has been used to investigate the structure-activity relatio-nship(SAR)of phenolic compounds. The results obtained with the method are compared favourably with those by using conventional stepwise discrimina-tion method,in addition to this,DCRIM is also simpler and faster than the method of exhaustion. |
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| Keywords: | chemometrics stepwise discrimination method discrimna-tion coincidence rate increasing method method Of exhau-stion |
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