粮谷及油料中有机磷农药残留物GC保留值的QSRR研究  

Quantitative Structure-Retention Relationship of Gas Chromatography for Organophosphorus Pesticide Residues in Cereals and Oilseeds

作　　者：李美萍[1] 张生万[1] 

机构地区：[1]山西大学生命科学学院,山西太原030006

出　　处：《山西大学学报（自然科学版）》2011年第3期475-479,共5页Journal of Shanxi University(Natural Science Edition)

基　　金：山西省回国留学人员科研项目(200902)

摘　　要：采用分子电性距离矢量(Molecular Electro-negativity Distance Vector,MEDV)对粮谷及油料中55种有机磷农药的结构进行表征,采用逐步回归对变量进行筛选,运用多元线性回归和偏最小二乘回归统计学软件建立有机磷农药的结构与其气相色谱(GC)保留值的定量结构-色谱保留关系(quantitative structure-retention relationship,QSRR)的数学模型,同时采用内部及外部双重验证的办法对所建模型稳定性能进行分析和验证.两种方法建模相关系数R、留一法交互检验RLOO、外部样本检验Qext分别为0.869 2,0.850 3,0.769 1(MLR);0.869 5,0.863 7,0.773 5(PLS).结果表明,MEDV能较好地表征该类分子的结构信息,所建QSRR模型具有良好的稳定性和预测能力.可望为有机磷农药残留物的分离、纯化、检测等方法的建立,提供有效的理论依据.The molecular electronegativity-distance vector(MEDV)descriptor was used to characterize the chemical structure of 55 organophosphorus pesticide residues from cereals and oilseeds.With multiple linear regression(MLR) and partial least square regression(PLS),the quantitative structure-retention relationship(QSRR) models have been established.The estimation stability and generalization ability of the models were strictly analyzed by both internal and external validation.The correlation coefficient R of established MLR,PLS models,leave-one-out(LOO) cross-validation(CV),Qext were 0.869 2,0.850 3,0.769 1(MLR);0.869 5,0.863 7,0.773 5(PLS),respectively.The result showed that the MEDV can be used for the characterization of the structure information of organophosphorus pesticide residues compounds,the model is good of stability and predictability.And it provided an important support which is useful for their chemical separation and identification.

关 键 词：分子电性距离矢量(MEDV) 有机磷农药残留物 定量结构-色谱保留关系(QSRR) 

分 类 号：N55[自然科学总论]