摘要
通过有机化合物分子顶点及顶点原子之间的关系对柠檬皮香气成分中的67个化合物进行了结构表征,采用多元线性回归(MLR)和偏最小二乘回归(PLS)建立了化合物结构与色谱保留指数关系(QSRR)模型,模型稳定性及预测能力经内部及外部双重检验进行了评价。两模型的建模复相关系数(R)分别为0.951和0.938,留一法交互检验复相关系数(R_(CV))分别为0.925和0.900,外部预测的复相关系数(Rtest)分别为0.955和0.940。结果表明所采用的分子结构描述符具有较强的分子结构表达能力,两模型具有良好的估计能力、稳定性和外部预测能力。
Structures of 67 aroma compounds of lemon peel were characterized through the molecular vertexes and relationships between molecular vertexes. Multiple linear regression（ MLR） and partial least square regression（ PLS） were adopted to construct two quantitative structure-retention relationship（ QSPR） models. The estimation stability and predictability of the two models were strictly analyzed by both internal and external validations. Modeling multiple correlation coefficients（ R） of the two models were 0. 951 and 0. 938,leave-One-Out（ LOO） cross-validation（ CV） correlation coefficients（ R（CV）） were 0. 925 and 0. 900,external forecasts multiple correlation coefficient（ Rtest） were 0. 955 and0. 940,respectively. The results showed that the structural descriptors were superior in molecular structural representation. The estimated capacity,stability and predictability of the two models were good.
出处
《天然产物研究与开发》
CAS
CSCD
北大核心
2016年第1期90-95,共6页
Natural Product Research and Development
基金
四川省教育厅青年基金(13ZB0003)
关键词
柠檬皮
香气成分
结构描述符
定量结构保留相关
lemon peel
aroma components
structural descriptor
quantitative structure-retention relationship
