储良龙眼挥发性成分的定量-保留指数分析

Quantitative Structure-Retention Relationship Analysis of Volatile Compounds in Longan

基于拓扑理论及MATLAB程序计算41种龙眼挥发性成分的分子连接性指数(mXtv)和电性距离矢量(Mt)。采用最佳变量子集回归方法,建立龙眼挥发性成分的保留指数(BZ)与mXtv、Mt的定量结构-保留相关的五元回归方程,传统判定系数、逐一剔除法交叉验证系数依次为0.981、0.976。用Jackknife法检验模型的稳健性,其传统判定系数在0.975～0.986之间。该模型具有高度稳健性与良好的预测能力,并能较好解释有机组分保留指数的递变规律。

Based on the topological theory and self-MATLAB program,Kier＇s molecular connectivity indices（mXtv） and electro-negativity distance vector（Mt） were calculated for 41 volatile compounds in Chuliang Longan as identified by GC-MS.A five-element regression model of quantitative structure-retention relationship（QSRR） for retention index（RI） as a function of mXtv and Mt was constructed using leaps-and-bounds regression（LBR）.The traditional correlation coefficient（R2） and the cross-validation correlation coefficient（Q2） of leave-one-out（LOO） were 0.981 and 0.976,respectively.The robustness of the regression model was validated by Jackknife method,and the results showed that the R2 was between 0.975 and 0.986.The present study demonstrates that the model is highly reliable and has favorable predictive ability,and can better elucidate the change rule of GC-MS retention indices for organic components.