Abstract：Objective To establish the relationship model between the structure of 58 compounds in the stalk Uncaria macrophylla and chromatographic retention time. Methods The structure of 58 compounds in the stalk of Uncaria macrophylla was parameterized. The multiple linear regression and partial least squares methods were employed to build the relationship model between the structure and retention time. The “leave one out” cross validation correlation coefficient was used to evaluate the model. Results Correlation coefficients for the two modelsare were 0.949 and 0.945; the “leave one out” cross validation correlation coefficient were 0.886 and 0.867 respectively. Conclusion The molecular descriptors can properly show structural features of these compounds. Moreover, these models display good predictive ability and robustness, which can accurately predict the chromatographic retention time of 58 compounds in Uncaria macrophylla. This study provides certain reference value for quantitative structure-chromatographic retention relationship study of organic compounds in Chinese herbal medicine.
韩宁娟1 方欢乐1 刘建利2. 大叶钩藤钩茎挥发性化学成分结构参数与色谱保留时间的关系[J]. 中国医药导报, 2020, 17(34): 34-38.
HAN Ningjuan1 FANG Huanle1 LIU Jianli2. Relationship between structure of volatile constituents in the stalk of Uncaria macrophylla and chromatography retention time. 中国医药导报, 2020, 17(34): 34-38.
2020, Vol. 17 
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