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| 精准化监管为导向的牛黄与其临床急重病症用药中替代品的REIMS判别研究 |
| Study on the Discrimination of Bovis Calculus and its Substitutes in Clinical Medication for Acute and Severe Illnesses with Rapid Evaporative Ionization Mass Spectrometry Guided by Precise Supervision |
| 投稿时间：2024-04-01 修订日期：2024-06-18 |
| DOI： |
| 中文关键词: 牛黄 快速蒸发离子化质谱 机器学习 逻辑回归 特征选择 |
| 英文关键词: Bovis Calculus REIMS machine learning logistic regression feature selection |
| 基金项目:] 国家重点研发计划项目(2019YFC1711500)；国家“重大新药创制”科技重大专项(2018ZX09735-006)；中国食品药品检定研究院2022年度关键技术研究-中药民族药“数字标本”构建的关键技术研究(GJJS-2022-10-2)；中国食品药品检定研究院学科带头人培养基金(2023X10) |
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| 中文摘要: |
| 目的: 研究实现牛黄、培植牛黄和体外培育牛黄的准确判别,为实现此类型品种的精准化监管提供技术支持。方法: 首先使用快速蒸发离子化质谱(Rapid Evaporative Ionization Mass Spectrometry, REIMS)技术对牛黄、培植牛黄和体外培育牛黄样品进行了测定,然后通过机器学习中的逻辑回归模型对测得的样品数据进行特征降维,得到仅有22个特征离子通道的数据。使用特征降维后的数据训练经过超参数优化后的逻辑回归模型。结果: 该逻辑回归模型对测试集中3种牛黄类药材样品的判别准确率为0.94,精确度为0.90,F1得分为0.93,AUC值为0.99。结论: REIMS技术和逻辑回归模型相结合的分析方法可快速而准确地实现牛黄、培植牛黄和体外培育牛黄的品种判别,对此类型品种精准化监管提供技术支撑。 |
| 英文摘要: |
| Objective: To establish a method for the accurate identification of Bovis Calculus, Bovis Calculus Cultured and Bovis Calculus Sativus, and provide technical support for the precise supervision of this type of variety. Methods: Samples of the Bovis Calculus, Bovis Calculus Cultured and Bovis Calculus Sativus were determined by REIMS. After the process of feature dimensionality reduction of data of REIMS of samples with logistic regression, 22 features of data remained were applied to the training process of the logistic regression model optimized by hyperparameters. Results: The results of test set validation indicated that the logistic regression model could accurately identify the samples of Bovis Calculus, Bovis Calculus Cultured and Bovis Calculus Sativus with accuracy for 0.94, precision for 0.90, F1 score for 0.93 and AUC for 0.99. Conclusions: To sum up, the method based on REIMS technique and logistic regression model could quickly and accurately achieve simultaneous discrimination and identification of Bovis Calculus, Bovis Calculus Cultured and Bovis Calculus Sativus. This study could provide technical support for precise supervision of this type of variety |
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