分子电距矢量对山矾花中头香成分气相色谱保留时间的估计和预测  

Estimation and Prediction of Gas Chromatography Retention Time of Components Separated from Symplocos Sumunlia through MEDV

作　　者：聂金媛[1] 廖春阳[1] 吴世容[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044

出　　处：《精细化工》2004年第4期273-278,共6页Fine Chemicals

基　　金：霍英东基金[98];国家"春晖计划"教育部启动基金[99-1-4/38];重庆应用基础[01-3-6];重庆大学创新基金[03-5-8]资助项目

摘　　要：用分子电距矢量(MEDV)描述子对22个从山矾花中分离出的头香成分的分子进行结构表征,对MEDV矢量和其气相色谱保留时间之间建立了定量结构-色谱保留值关系。线性回归10参数模型的复相关系数R达到了0 972,逐步回归5参数模型复相关系数R为0 952,交互检验的相关系数RCV值为0 882,表明模型对样本具有较好的稳定性能和预测能力。The MEDV (vector of molecular electronegativity distance) descriptors are used to characterize the structures of 22 compounds separated from Symplocos sumunlia.The descriptor are employed to establish the quantitative relationship models with respect to the retention time of the examined 22 compounds in gas chromatography.The correlation coefficient of the ten-variable model obtained from MLR (multiple linear regression) is 0.972,and that of the 5-variable model obtained from SMR (stepwise multiple regression) is 0.952.The value of cross-validation R_(CV) in LOO (leave-one-out) is 0.882.The results show that the constructed models are provided with good estimation stability and favorable predictive ability.

关 键 词：分子电距矢量 山矾花 头香成分 定量结构-色谱保留值关系 

分 类 号：O652.9[理学—分析化学]