天然山楂香料挥发性组分分子定量结构—色谱保留研究  

QSRR Study on GC Retention Time of Volatile Components from Natural Hawthorn Perfume

作　　者：陈艳[1] 堵锡华[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《食品科学》2009年第18期270-273,共4页Food Science

基　　金：江苏省"青蓝工程"科研基金资助项目(QL20072);徐州市科技计划研究项目(XM08C015);徐州工程学院培育项目(XKY2008312);徐州工程学院重点科研基金项目(XKY2007105)

摘　　要：根据分子中成键原子的结构特征及和其他原子的连接状况,提出新的原子点价δi,并在邻接矩阵的基础上构建新的连接性指数mJ,用其中的0J、1J和电性拓扑状态指数对天然山楂挥发性油的51种组分气相色谱保留时间(tR)进行构效定量关系的相关研究,建立最佳的相关性模型,通过模型得到的估算值和计算值基本吻合,并用Jackknife法和交互检验证明该模型具有良好的稳健性和预测能力。Based on the structural characteristics of bonding atom and the connectivity with the adjacent atoms, an approved atomic valence δi was proposed. Furthermore, on the basis of adjacency matrix, a novel connectivity index ^mJ was constructed from δi . With ^0J, ^1J and electrotopological state index （En）, quantitative structure-retention relationships （QSRR） between structure and retention time of 51 volatile components of natural hawthorn perfume were studied. The best QSRR model was constructed, and the estimated values were in good agreement with the observed. Jackknifed method and cross-validation procedure indicated that the model possessed good predictability and robustness.

关 键 词：天然山楂 价连接性指数 电性拓扑状态指数 定量结构-保留相关 

分 类 号：TS201.1[轻工技术与工程—食品科学]