金银花挥发油成分定量结构-色谱保留相关研究

Study on quantitative structure-retention relationship of volatile components in Lonicera japonica Thunb

目的建立预测中草药挥发油成分保留指数的定量结构-色谱保留相关模型。方法以金银花挥发油为研究对象,用Steric and Electronic Descriptors(SEDs)参数表征其分子结构,采用SPSS进行逐步回归分析,建立相关模型,并用留一法对模型交互检验评价模型的预测能力和稳定性。结果金银花挥发油成分的保留指数与建模时筛选的SEDs参数有良好的相关性,建模相关系数均大于0.907;留一法交互检验相关系数与建模相关系数接近,均大于0.896。结论所建模型具有良好的稳定性和预测能力,为中草药挥发油成分的分离检测提供有效的理论依据。

Objective To establish the quantitative structure-retention relationship models for predicting the retention indices of the volatile components in Chinese herbs.Methods Volatile components in Lonicera japonica Thunb were selected as the objective,and their structures were characterized by Steric and Electronic Descriptors（SEDs）.Based on the stepwise multiple linear regression,quantitative structure-retention relationship models were developed through SPSS.Then the leave-one-out cross validation was employed to evaluate the predictability and stability of the models.Results The retention indices of the volatile components in Lonicera japonica Thunb showed good correlations with selected SEDs parameters.The correlation coefficients of the built models were higher than 0.907. The leave-one-out cross-validation coefficients,higher than 0.896,were close to the correlation coefficients.Conclusion The models are of good stability and predictability,and they are useful to develop methods for identifying and separating volatile components in Chinese herbs.