薄荷挥发性成分的定量结构-性质相关性

预测薄荷挥发性分子的保留指数和准确质量，以利用它们对分子进行有效的定性。在分子拓扑理论的基础上，应用AM1法得到65种薄荷挥发性成分的优势构象，计算得到Kier指数和E-State指数，基于多元回归分析获得了对薄荷挥发性成分的保留指数(RI)和准确质量(M)作出精确预测的定量结构-保留相关性模型。回归方程的相关系数分别为0.986和0.998。利用Jackknifed法检验了对保留指数预测模型的稳定性，检验的相关系数r基本也为0.986；另外对准确质量预测模型的稳定性和预测能力进行检测，预测值与实验值的相对平均误差为1.43%。两个模型均具有较好的稳定性、相关度和预测能力。

Quantitative Structure-Property Relationship of Volatile Components in Mentha hapioealyx Briq.

In order to predict retention index (RI) and accurate mass (M) of volatile compounds in Mentha hapioealyx Briq. the advantage conformations of 65 volatile compounds in Mentha hapioealyx Briq. were obtained with AM1 method and Kier’s index and E-State were calculated on the basis of molecular topological theory. The quantitative structureproperty relationship (QSPR) model that can be used to predict accurately the retention index and accurate mass of volatile compounds in Mentha hapioealyx Briq. were obtained by multiple regression method. The correlation coefficients of regression equations were 0.986 and 0.998, respectively. The model of retention index was tested by jackknifed methods with the jackknifed regression correlation of 0.986 and the model of accurate mass was tested with relatively average error of 1.43%. These results showed that two models have preferable stability, correlation and good predictability.