野茉莉花香气成分的定量构效关系研究  

Relationship Between Quantitative Structure and Chromatographic Retention Time of Volatile Component from Styrax japonicus Sieb

作　　者：秦正龙[1] 陈茂繁 

机构地区：[1]江苏师范大学化学化工学院,江苏徐州221116

出　　处：《包装与食品机械》2013年第6期11-14,32,共5页Packaging and Food Machinery

基　　金：江苏省高校自然科学基金项目(09KJD150012)

摘　　要：计算了从野茉莉花中分离出的37种香气成分的两类分子拓扑指数(mX t v、E n),采用最佳子集回归方法建立这些拓扑指数与37种香气成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R2)为0.951,逐一剔除法交叉验证系数(R2cv)为0.920。通过R2、F、R2Adj、R2cv、VIF、FIT等检验,上述模型具有令人满意的稳健性和预测能力。Based on the molecular topological theory, the electrotopological state index （E,） and Kier＇s molecular valence connectivity index （^mx, V） of 37 volatile components from Styrax japonicus Sieb were calcu- lated. A six-variable model of the quantitative structure-retention relationship between En, ^mXt^v and gas chrom- atographic retention time （RT） of volatile components from Styrax japonicus Sieb was established by Leaps- and-Bounds regression （LBR）. Multiple correlation coefficient （RE） and cross-validation correlation coeffi- cient （R^2cv） of leave-one-out（LOO） were 0.951 and 0. 920 respectively. The QSRR models have both favora- ble estimation stability and good prediction capability by R2, F, R^2Adj, R^2cv, VIF, FIT tests.

关 键 词：野茉莉花 挥发性成分 分子拓扑指数 定量结构-保留关系 

分 类 号：TS201.2[轻工技术与工程—食品科学]