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中文摘要：
采用电拓扑态指数（Ek）及分子价连接性指数（mXtV）对从密蒙花（Buddleja officinalis Maxim）挥发油中分离出的27种化合物进行结构表征,通过多元线性回归及最佳变量子集方法,建立了色谱保留时间的定量构效关系模型。该模型的相关系数（R2）为0.988,逐一剔除法交叉验证系数（Q2）为0.982,计算值与实验值颇为吻合,较好地揭示了密蒙花挥发油成分色谱保留时间的递变规律,该研究对中药化学成分的分离、纯化、检测、结构表征及其药用价值的开发,具有理论指导意义。
英文摘要：
The atom-type electrotopological state index（Ek） and molecular valence connectivity index（mXtV） were used to characterize the structures of 27 volatile compounds from Buddleja officinalis Maxim. A quantitative structure-retention relationship（QSRR） between Ek,mXtVand chromatographic retention time（RT） of volatile components from Buddleja officinalis Maxim was developed by using multiple linear regression and Leaps-and-Bounds regression. Multiple correlation coefficient（R2） and cross-validation correlation coefficient（Q2） of leave-one-out were 0.988 and 0.982 respectively. The calculated values were in good agreement with experimental data, and the model can elucidate well the change of chromatographic retention time for volatile compounds from Buddleja officinalis Maxim. The method may play an important role in the theoretical guidance, such as separation, identification and confirming the structure of chemical composition from the Chinese medicine and exploiting their medical value.
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