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1.广东省科学院测试分析研究所(中国广州分析测试中心),广东省化学测量与应急检测技术重点实验室,广东省中药质量安全工程技术研究中心,广东 广州 510070
2.广东药科大学 药学院,广东 广州 510006
罗辉泰,硕士,副研究员,研究方向:药物分析,E-mail:luohuitai@qq.com
收稿日期:2024-12-01,
修回日期:2025-01-01,
录用日期:2025-01-06,
纸质出版日期:2025-06-15
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周熙,刘倩宝,卢俏丽,张春华,康怀腾,刘畅,黄芳,吴惠勤,罗辉泰.基于矿质元素含量结合机器学习的陈皮产地鉴别研究[J].分析测试学报,2025,44(06):1190-1195.
ZHOU Xi,LIU Qian-bao,LU Qiao-li,ZHANG Chun-hua,KANG Huai-teng,LIU Chang,HUANG Fang,WU Hui-qin,LUO Hui-tai.Origin Identification of Citri Reticulatae Pericarpium Based on Mineral Element Content Combined with Machine Learning[J].Journal of Instrumental Analysis,2025,44(06):1190-1195.
周熙,刘倩宝,卢俏丽,张春华,康怀腾,刘畅,黄芳,吴惠勤,罗辉泰.基于矿质元素含量结合机器学习的陈皮产地鉴别研究[J].分析测试学报,2025,44(06):1190-1195. DOI: 10.12452/j.fxcsxb.241201565.
ZHOU Xi,LIU Qian-bao,LU Qiao-li,ZHANG Chun-hua,KANG Huai-teng,LIU Chang,HUANG Fang,WU Hui-qin,LUO Hui-tai.Origin Identification of Citri Reticulatae Pericarpium Based on Mineral Element Content Combined with Machine Learning[J].Journal of Instrumental Analysis,2025,44(06):1190-1195. DOI: 10.12452/j.fxcsxb.241201565.
采用电感耦合等离子体质谱法测定了新会与广西255批次陈皮样品中的矿质元素含量,利用正交偏最小二乘法判别分析研究不同产地陈皮中的差异元素。采用Z-score标准化、最大最小归一化、均值归一化和最大绝对值缩放4种数据预处理方法,结合随机森林、决策树、支持向量机与梯度提升法建立陈皮产地判别模型。结果显示,41种矿质元素中,Na、Sn、Y、Ba、Er、Ho、Yb、Dy、Ni、Li、Gd、Tb、Sm、Nd、Rb元素是新会陈皮与广西陈皮的主要差异元素。4种机器学习模型中,支持向量机模型预测结果最佳。支持向量机模型中,数据在Z-score标准化、最大最小归一化、均值归一化3种处理方式下的训练集与测试集具有相同的准确度,分别为100%与96%,F1值为0.96,模型准确度高。该研究基于矿质元素含量结合机器学习的方法,在陈皮产地鉴别方面具有高准确性与可靠性,为陈皮质量控制提供了技术支撑,也可为中药材产地溯源提供参考。
The contents of mineral elements in 255 batches of
Citri Reticulatae Pericarpium
from Xinhui and Guangxi were determined by inductively coupled plasma mass spectrometry. Orthogonal partial least squares discriminant analysis(OPLS-DA) was used to study the different elements in
Citri Reticulatae Pericarpium
from different producing areas. Four preprocessing methods,such as Z-score normalization,Min-Max normalization,mean normaliztion,and Max abs scaler,are used to establish a discriminant model by combining random forest(RF),decision tree(DT),support vector machine(SVM),and gradient boosting(GB) method. The results showed that among the 41 mineral elements,Na,Sn,Y,Ba,Er,Ho,Yb,Dy,Ni,Li,Gd,Tb,Sm,Nd,Rb were the main difference elements between
Citri Reticulatae Pericarpium from
Xinhui and Guangxi. Among the four machine learning models,the SVM model has the best prediction results. By SVM model,the accuracy of the training group and test group under the three processing methods of Z-score normalization,Min-Max normalization,and mean normalization was the same,which was 100% and 96
%,respectively,and the F1 value of 0.96. These result reflected the high accuracy of this method. Based on mineral element content combined with machine learning,this study established a high accuracy and reliability method for the origin identification of
Citri Reticulatae Pericarpium
,which provided technical support for quality control of
Citri Reticulatae Pericarpium
and provided the basis for the origin traceability discrimination of traditional Chinese medicinal herbs.
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