枣香味物质色谱保留时间的构效关系  

Relationship between quantitative structure and chromatographic retention time of aroma compound from Chinese date

作　　者：秦正龙[1] 冯长君[2] 

机构地区：[1]江苏师范大学化学化工学院,徐州221116 [2]徐州工程学院化学化工学院,徐州221008

出　　处：《食品科技》2014年第8期95-97,共3页Food Science and Technology

基　　金：国家自然科学基金项目(21075138)

摘　　要：用电拓扑状态指数(Ek)及价连接性指数(mXtV)对63种枣香味物质的分子进行结构表征,通过多元线性回归及最佳变量子集方法,建立了色谱保留时间的定量构效关系模型。该模型的相关系数(R)为0.992,计算值与相应实验值颇为吻合,较好地揭示了枣香味物质色谱保留时间的递变规律。The atom-type electrotopological state index（Ek） and molecular valence connectivity index（mXtV） are used to characterize the structures of 63 aroma compounds from Chinese date. A quantitative structure-retention relationship（QSRR） between Ek, mXtV and chromatographic retention time（RT） of aroma compounds from Chinese date is developed by using multiple linear regression and Leaps-andBounds regression. The correlation coefficient（R） of the model is 0.992. The calculated values are in good agreement with experimental data. The model can better elucidate the change rule of the chromatographic retention time for aroma compound from Chinese date.

关 键 词：枣香味物质 电拓扑状态指数 价连接性指数 定量结构-色谱保留关系(QSRR) 

分 类 号：TS255.1[轻工技术与工程—农产品加工及贮藏工程]