基于中药拉曼谱图的寒热药性判别研究
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国家自然科学基金项目(81973495)——基于吸引子的中药有效成分群辨识与作用机理解析方法研究


Discrimination of Cold and Heat Medicinal Properties Based on Raman Spectroscopy of TCM Drugs
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    摘要:

    从中药的整体性出发,开展中药拉曼谱图与其寒热药性的相关性分析,并对中药寒热药性进行统计判别研究。本研究选取寒凉性中药109种、温热性中药128种,共计237种中药;经样品前处理后,利用如海光电SEED 3000近红外拉曼光谱仪进行检测,得到每味中药的拉曼谱图;并对量化后的中药拉曼数据进行特征筛选和统计检验,筛选出与寒热药性密切相关的特征拉曼位移及其峰强,然后基于5种算法进行寒热药性的判别建模。经比较分析发现,相较于其他模型,随机森林(RF)模型展现出最佳的效果,对测试集判别的正确率高于90%,曲线下面积(AUC)和精确度大于0.90。本研究基于大样本量中药的分析,中药的拉曼数据与其寒热药性之间具有显著的相关性,可作为药性表征指标,结合RF算法进行寒热药性的判别分析。

    Abstract:

    From the holistic view of traditional Chinese medicine(TCM),this study carried out a correlation analysis between the Raman spectra of TCM drugs and cold-heat medicinal properties and conducted a statistical discrimination analysis of the cold-heat medicinal properties of TCM drugs.A total of 237 TCM drugs were selected,including 109 cold and 128 heat ones.After sample pre-treatment,Raman spectra of TCM drugs were obtained by using SEED 3000 near-infrared Raman spectrometer(Oceanhood,China),and the characteristic Raman shifts and peak intensities closely related to the cold-heat medicinal properties were screened out by the characteristics screening and statistical test of the quantified Raman data of TCM drugs.The discriminant modeling of cold-heat medicinal properties was carried out based on five algorithms.Compared with other models,the random forest(RF) model showed the optimal results,with the correct rate of the test set higher than 90% and an AUC and precision greater than 0.90.Based on the analysis of a large sample size of TCM drugs,the findings of this study suggest that there is a significant correlation between the Raman data of TCM drugs and their cold-heat medicinal properties,which can be used as the characterization index of medicinal properties and facilitate the discriminant analysis of cold-heat medicinal properties combined with RF algorithm.

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梁浩,纪徐维晟,王献瑞,王耘.基于中药拉曼谱图的寒热药性判别研究[J].世界中医药,2023,(01).

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  • 收稿日期:2021-10-19
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  • 在线发布日期: 2023-02-23
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