山楂挥发性组分色谱保留时间的定量构效关系研究

Relationship between Quantitative Structure and Retention Time of Volatile Component from Hawthorn

计算了山楂香料中51种挥发性成分的分子价连接指数(m XtV)和分子形状指数(m K),采用最佳子集回归方法建立这些拓扑指数与山楂香料中51种挥发性成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R)为0.981,计算值与实验值较好吻合,并用Jackknife方法对模型的稳健性进行了检验。结果表明,所建模型较好地揭示了山楂香料中挥发性成分色谱保留时间的变化规律。

Based on the molecular topological theory, Kier＇s molecular valence connectivity index （mXtV） and molecular shape index （mK） of 51 volatile components from hawthorn perfume were calculated. A six-variable model of the quantitative structure-retention relationship between mXtV, mK and the chromatographic retention time （RT） of volatile components from hawthorn was established by Leaps-and-Bounds regression （LBR）. The correlation coefficient was 0.981. The calculated values were well consistent with the observed ones. A modified Jackknife＇s test was performed to validate the model robustness. The model elucidated the change rule of the chromatographic retention time for volatile components from hawthorn perfume.