用分子子图对烷烃摩尔响应值的估计与预测  

Prediction and Estimation on Molar Response Values of Alkane Using Molecular Subgraph

作　　者：陈刚[1] 李志良[1] 

机构地区：[1]湖南大学化学化工学院,湖南长沙410082

出　　处：《色谱》1999年第5期448-452,共5页Chinese Journal of Chromatography

基　　金：国家教委及机械部跨世纪人才专项基金

摘　　要：提出了一种新的烷烃拓扑子图表示方法，并结合多元线性回归算法和反传神经网络算法，对烷烃摩尔响应值进行处理，获得了比文献更佳的预测效果，交互校验的相关系数 ｒ＝ ０．９８９。A new method based on topographical subgraph of alkanes is proposed and used for molar response values of alkanes. A novel coding, which derived from the numbers of molecular subgraph, is used to characterize molecular structure of alkanes. It showed that there is a very good correlation between the coding and molar response values. The results of multiple linear regression are as follows. Molar response values (S M) on FID: S M=89.579-56.579x 1-40.579x 2-18.191x 3-2.677x 4+ 11.818x 5 +25.690x 6+40.421x 7+54.421x 8+13.926x 9+15.524x 10 +13.923x 11 +13.857x 12 + 30.079x 13 + 30.403x 14 +32.677x 15 +29.030x 16 , N=50, r= 0.998 3, S=1.934 2; Molar response values (S M) on TCD: S M=139.799 -62.251x 2-49.214x 3-31.244x 4-15.992x 5+0x 6+13.201x 7+27.201x 8+ 11.152x 9 + 9.225x 10 + 8.427 x 11 +10.041x 12 +22.452x 13 +14.977x 14 +22.318x 16 , N=32 , r=0.996 3, S=1.766 8 Where r, S and N are regression coefficient, residual standard deviation and data number, respectively. Having tested the modeling by using back\|propagation neural network (BPNN) and leave\|one\|out method, we got the correlation coefficient of cross validation, 0.989.

关 键 词：色谱 分子拓扑图 摩尔响应值 烷烃 QSPR 

分 类 号：O623.11[理学—有机化学]