罗望子挥发性组分的定量结构--色谱保留值关系研究

Quantitative structure-gas chromatographic retention indices relationships of components from essential oil of Tamarindus indica L.

采用分子电性距离矢量(MEDV)表征罗望子挥发油各组分的分子结构,运用多元线性回归建立定量结构-色谱保留关系(QSRR)模型,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了罗望子挥发油定量结构-色谱保留(QSRR)关系的8变量和5变量模型,两QSRR模型的建模计算值复相关系数(R)分别为0.975和0.974;留一法(leave-one-out)交互校验复相关系数(R)分别为0.951和0.965,表明模型具有良好的估计能力与稳定性。

A novel molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of a series of volatile organic compounds. The QSRR model of 8 variables of Tamarindus indica L volatile oil was built by multiple linear regression （MLR） with the correlation coefficients （R） of molecular modeling being 0.975,and a new model of 5 descriptors could be obtained by stepwise multiple regression （SMR） with the correlation coefficient （R） of modeling being 0.974. The predicted and observed gas chromatographic retention times of studied compounds have was proved to be in accord Cross-validation of the models, which contain selected vectors,were performed by leave- one- out procedure （LOO） and the satisfied results with correlation coefficients of 0.951 and 0.965 respectively. The results showed that the models constructed could provide estimation stability and favorable predictive ability.