| 引用本文:梁浩1，纪徐维晟1，2，王献瑞1，王耘1.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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| 基于中药拉曼谱图的寒热药性判别研究 |
| Discrimination of Cold and Heat Medicinal Properties Based on Raman Spectroscopy of TCM Drugs |
| 投稿时间：2021-10-19 |
| DOI：10.3969/j.issn.1673-7202.2023.01.011 |
| 中文关键词: 中药 拉曼光谱 药性 寒热 随机森林 判别分析 特征筛选 |
| English Keywords:TCM drugs Raman spectroscopy Medicinal properties Cold-heat Random forest Discriminant analysis Characteristics screening |
| 基金项目: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 |
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| 中文摘要: |
| 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。 |
| English Summary: |
| 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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