生姜乙醇提取物色谱保留的拓扑研究

Topoligical research on the retention times of chemical constituents in ethanol extract of fresh ginger with Kier's converse index

基于Kier连接性指数(mXtv)建立Kier逆指数(mFtv),使用最佳变量子集回归构建了生姜乙醇提取物中22种化学成分的气相色谱保留时间(Tm)的三元数学模型,其传统相关系数(R2)为0.978,它的计算值与相应实验值基本吻合.经变异膨胀因子(VIF)分析,该模型具有高度稳健性.结果表明,Kier逆指数对有机物气相色谱保留时间的表征是合理的、有效的.

On the basis of the revision of Kier and Hall＇ s connectivity in dex （ mXtv ） and conjugated matrix, Kier＇ s converse index （mFt0） is defined and calculated for 22 molecules in ethanol extract of fresh ginger. The three - parameter model （QSRR） of the retention times （ Tm ） of gas chromatogram for the molecules was constructed from mFtv by leaps - and - bounds regression（ LBR）, the traditional correlation coefficient（R2 ） was 0.978, the calculated values of the T, based on this model agree with their corresponding experimental values. The result demonstrates that the model is highly reliable from the variance inflation factors（VIF）. The results show that the Kier＇ s converse index have good rationality and efficiency for the retention times of organic compounds.