谢文涌 柴琴琴 林旎 李祥辉 王武

摘要： 以中草药中所含成分马兜铃酸及其类似物为研究对象，针对传统中药鉴定存在的主观性强、操作复杂等不足以及单一机器学习模型鉴别精度不高的问题，提出多模型融合的Stacking集成学习分类模型，用来实现马兜铃酸及其类似物的鉴别。采集马兜铃酸、1，10-菲咯啉-4，7-二甲酸、菲醌、β-谷甾醇4种样品的近红外光谱数据，对其进行数据预处理与主成分分析降维，基于降维后的数据特征，通过遍历搜索策略构建了以随机森林、支持向量机、朴素贝叶斯为基分类器，随机森林为元分类器的Stacking集成学习分类模型。结果表明，Stacking集成学习分类模型具有最佳表现性能，鉴别正确率最高达到99.38%，比K最近邻、决策树、随机森林、支持向量机、朴素贝叶斯分类模型的平均鉴别正确率高8.23个百分点，并且在精确率、召回率、综合评价指标（F1值）方面有优异表现。综上可见，本研究提出的Stacking集成学习分类模型能够快速有效地鉴别马兜铃酸及其类似物。

关键词： 马兜铃酸;近红外光谱;主成分分析;Stacking集成学习

中图分类号： TP391  文献标识码： A  文章编号： 1000-4440（2021）02-0503-06

Abstract： Aristolochic acid and its analogues contained in Chinese herbal medicine were taken as the research objects. Classification model based on Stacking ensemble-learning with multi-model fusion was proposed to identify aristolochic acid and its analogues， aiming at the shortcomings in traditional Chinese medicine identification such as strong subjectivity， complex operations and low accuracy of single classifier model. The near-infrared spectroscopy data of aristolochic acid， 1，10-phenanthroline-4，7-dicarboxylic acid， phenanthraquinone and β-sitosterol samples were collected. The data were preprocessed and principal component analysis was used to reduce dimensionality. Stacking ensemble-learning model was constructed through traversal search strategies based on the data features after dimensionality reduction， with random forest （RF）， support vector machine （SVM）， naive bayes （NB） as base classifiers and RF as meta classifier. The results showed that classification model based on Stacking ensemble-learning showed the best performance， with a discrimination accuracy rate of 99.38%， which was 8.23 percentage point higher than the average discrimination accuracy rate of classification models like K nearest， decision tree， RF， SVM and NB. Moreover， the proposed method showed excellent performance in precision， recall ratio and comprehensive evaluation index （F1 score）. Therefore， the method proposed in this study can quickly and effectively identify aristolochic acid and its analogues.

Key words： aristolochic acid;near infrared spectroscopy;principal component analysis;Stacking ensemble-learning

關木通、青木香、马蹄香、细辛等马兜铃科的中草药具有调血压、抗肿瘤、抗菌、镇痛、消炎等作用，被广泛应用于临床医学中[1-2]。然而，这些中草药中含有马兜铃酸及其衍生物，长期服用有明显的肾毒性和致癌性[3]。近年来，国内外发生的多起马兜铃酸中毒事件引起了公众极大的关注。国际癌症研究中心已经将马兜铃酸列为第1类致癌物，多个国家也明确提出要禁止这类中草药的流通和使用[4]。……