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。
Quantitative structure-retention relationship （QSRR） studies of the retention time of 5 lcomponents 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.
出处
《食品科学》
CAS
CSCD
北大核心
2008年第3期74-83,共10页
Food Science
基金
重庆市应用基础-研究基金项目(01-3-6)
重庆大学自主创新基金科技项目(030506
040909)
关键词
大然山楂
分子电性距离矢量
描述子
定量结构-保留相关
natural hawthorn perfume
molecular electronegativity-distance vector （MEDV）
descriptor
quantitativestructure-retention relationship
