分析测试学报2026，Vol.45Issue(3)：582-590,9.DOI:10.12452/j.fxcsxb.25092602
基于UHPLC-Q-Orbitrap HRMS的赤芍饮片产地溯源研究
Research on Origin Traceability of Paeoniae Radix Rubra Pieces Based on UHPLC-Q-Orbitrap HRMS
摘要
Abstract
This study was based on ultra-high performance liquid chromatography quadrupole electro-static field orbital trap high-resolution mass spectrometry(UHPLC-Q-Orbitrap HRMS)technology,combined with multiple machine learning methods,to construct a production identification strategy for Sichuan Paeoniae Radix Rubra and other Paeoniae Radix Rubra slices from northern regions.The chemical composition information of the sample was obtained through UHPLC-Q-Orbitrap HRMS,and differential compounds were screened using multivariate statistical analysis.Based on this,ran-dom forest(RF),extreme gradient boosting(XGBoost),and adaptive boosting(AdaBoost)classifica-tion models were established.The performance of the model was evaluated based on the area under the working characteristic curve(AUC)of the subjects,and the Shapley Additive Explanations(SHAP)method was introduced to quantitatively rank and interpret the contribution of endogenous components in the discrimination process.The results showed that a total of 95 chemical components were detected,of which 40 showed significant differences between different production areas.Com-parison of model performance showed that the RF model outperforms XGBoost and AdaBoost in both accuracy and stability.SHAP analysis further revealed that linolenic acid,renoside,and pyridoxine contribute the most significantly in origin discrimination,and their content were significantly higher in Sichuan Paeoniae Radix Rubra,with the potential to serve as characteristic components of origin.The methodological framework established in this study can effectively achieve precise identification of Sichuan Paeoniae Radix Rubra decoction pieces,providing new ideas and technical support for the authentic evaluation and quality control of traditional Chinese medicine.关键词
赤芍/化学计量学/化学成分/机器学习/地理来源/超高效液相色谱-四极杆-静电场轨道阱高分辨质谱(UHPLC-Q-Orbitrap HRMS)Key words
Paeoniae Radix Rubra/chemometrics/chemical component/machine learning/geo-graphical origin/UHPLC-Q-Orbitrap HRMS分类
化学化工引用本文复制引用
范国旗,陈琪,刘丽伟,李晓静,王芳芳,李寒冰,薛文华,左莉华,孙志..基于UHPLC-Q-Orbitrap HRMS的赤芍饮片产地溯源研究[J].分析测试学报,2026,45(3):582-590,9.基金项目
国家自然科学基金面上项目(82374018) （82374018）
河南省"三个100"计划临床医学科学家培养专项(HNCMS202432,HNCMS202411) （HNCMS202432,HNCMS202411）
河南省中青年卫生健康科技创新人才培养"杰青项目"(JQRC2024013) （JQRC2024013）
