酯类化合物气相色谱定量结构保留关系的研究  

Molecular electronegativity-distance vector for quantitative structure-retention relationship of esters

作　　者：张建[1] 郭炜[1] 畅功民[2] 

机构地区：[1]山西大学化学化工学院,山西太原030006 [2]山西省农科院,山西太原030006

出　　处：《计算机与应用化学》2007年第12期1671-1674,共4页Computers and Applied Chemistry

基　　金：山西省青年科学基金(20041006)资助项目

摘　　要：采用分子电性距离矢量(MEDV)表征酯类化合物的分子结构,同时运用多元线性回归技术建立了81个酯类化合物,在2种固定相(Carbowax1540和Cqualane)上,气相色谱保留指数(RI)与MEDV的定量结构-色谱保留关系(QSRR)模型。在2种固定相上的QSRR模型的建模计算值复相关系数(Rcum)、留一法(leave-one-out)交互校验复相关系数(QCV)分别为0.9968和0.9958(Carbowax1540);0.9935和0.9908(Cqualane),结果表明MEDV能理想地表征酯类化合物的分子结构,所建模型具有良好稳定性和预测能力。The molecular electronegativity-distance vector (MEDV) was used to describe the chemical structure of 81 esters. Two multiple linear regression models were created. The correlation coefficients (R) of the built models and leave-one-out (LOO) cross-validation (CV) are 0. 9968 and 0. 9958 on Carbowax 1540; 0. 9935 and 0. 9908 on Squalane, respectively. The models had favorable estimation stability and good prediction capabilities. Satisfactory results showed that information related to retention data of esters could preferably be expressed by MEDV. MEDV can be a useful structural expression technique for quantitative structure retention (activity or property) relationships and which may be applicable to the molecular structural characterization and chromatogram retention prediction.

关 键 词：分子电性距离矢量 酯类化合物 气相色谱保留指数 定量结构-保留相关 

分 类 号：O642[理学—物理化学]