天然山楂香料挥发性组分的结构表征及其保留时间的估计和预测

食品科学 ›› 2008, Vol. 29 ›› Issue (3): 74-83.

天然山楂香料挥发性组分的结构表征及其保留时间的估计和预测

廖立敏, 梅虎, 李建凤, 舒茂, 朱万平, 杨娟, 李志良

重庆大学化学化工学院/生物工程学院；重庆大学化学化工学院/生物工程学院重庆400044 内江师范学院化学与生命科学系；四川内江641112；重庆400044；

出版日期:2008-03-15 发布日期:2011-08-24

Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times

LIAO Li-Min, MEI Hu, LI Jian-Feng, SHU Mao, ZHU Wan-Ping, YANG Juan, LI Zhi-Liang

1.College of Chemistry and Chemical Engineering /College of Life Science and Biological Engineering, Chongqing University, Chongqing 400044, China;2. Department of Chemistry and Life Science, Neijiang Teachers College, Neijiang 641112, China

Online:2008-03-15 Published:2011-08-24

摘要/Abstract

摘要： 用分子电距矢量(MEDV)对天然山楂香料挥发油的51种组分在Ultra2柱上气相色谱保留时间(tR)进行了定量构效关系的研究。通过多元线性回归,得到的模型相关系数R=0.977。用逐步回归的方法筛选5个变量进行建模,相关系数R=0.950,再用留一法(leave-one-out,LOO)交互检验对模型进行评价,得到的相关系数RCV=0.924。所以此模型具有较好的稳定性和预测能力。

关键词: 天然山楂, 分子电性距离矢量, 描述子, 定量结构-保留相关

Abstract: Quantitative structure-retention relationship (QSRR) studies of the retention time of 51components of natural hawthorn perfume were performed by molecular electronegativity-distancevector (MEDV). Through multiple linear regression (MLR), the correlation coefficient 0.977 was obtained. 5 varialbles were selected to build the model through the method of stepwise multiple regression (SMR), the correlation coefficient of which 0.950. Then the model was evaluated by performing the cross validation with the leave-one-out (LOO) procedure, and RCV obtained was 0.924. So it can be concluded that the stability and predictability of the model is good.

Key words: natural hawthorn perfume, molecular electronegativity-distance vector (MEDV), descriptor, quantitative structure-retention relationship

廖立敏, 梅虎, 李建凤, 舒茂, 朱万平, 杨娟, 李志良. 天然山楂香料挥发性组分的结构表征及其保留时间的估计和预测[J]. 食品科学, 2008, 29(3): 74-83.

LIAO Li-Min, MEI Hu, LI Jian-Feng, SHU Mao, ZHU Wan-Ping, YANG Juan, LI Zhi-Liang. Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times[J]. FOOD SCIENCE, 2008, 29(3): 74-83.

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