拓扑指数与荔枝挥发性成分保留指数的定量相关性研究

Quantitative Correlation between Topological Index and Retention Index of Aromatic Components in Feizixiao Litchi

为探明挥发性成分对荔枝汁品质的影响,探讨荔枝的营养保健功能,以分子形状指数和电拓扑状态指数有效表征40个妃子笑荔枝挥发性化合物的分子结构,建立能估算和预测荔枝挥发性成分保留指数的定量结构-保留相关性模型,经多元线性回归分析筛选变量,建立的模型相关系数r达到0.978,平均相对误差4.37%,估算值与实验值基本吻合。结果表明,分子形状指数和电性拓扑状态指数与保留指数之间有良好的线性关系。为检验模型的稳定性和预测能力,用Jackknifed法检验的相关系数均在0.977以上。

In order to explore the effect of aromatic components on the quality of litchi juice and investigate nutritional and healthy function of litchi,molecular shape index and electrotopological state index were used to characterize the structures of 40 aromatic components in Feizixiao litchi and a quantitative structure-retention relationship model had been established to estimate and predict the gas chromatography retention index（RI） of volatile components in litchi through topological index.The correlation coefficient in multiple linear regressions was 0.978 with a relative average error of 4.37%.The estimated values using this model were in good agreement with the experimental values.Molecular shape index and electrotopological state index had an excellent linear relationship with retention index.In order to test the stability and prediction capability of this model,good results were observed in Jackknifed cross validation（R 0.977）.