摘要
该研究基于傅里叶变换-近红外光谱(FT-NIR)技术与化学计量学方法建立了不同产地柴胡的定性模型及指标性成分含量快速预测模型。首先选用多元散射校正(MSC)、标准正态变换(SNV)、一阶导数(1stD)、二阶导数(2ndD)等多种组合筛选最优光谱预处理方法,采用偏最小二乘判别分析(PLS-DA)、支持向量机(SVM)、随机森林(RF)、K-近邻(KNN)等化学计量学方法对不同产地柴胡药材进行快速鉴别;基于区间组合优化(ICO)筛选最优光谱波段,构建柴胡指标性成分含量的最优偏最小二乘法(PLS)定量模型。MSC的光谱预处理方法判别准确率最优,为97.5%,可用于产地判别模型的构建。KNN、RF、SVM算法对训练集样品的预测准确率可达100%。基于ICO的PLS模型的预测相对分析误差(RPD)均大于2,预测决定系数(Rp2)均大于0.90,预测性能优异。结果表明FT-NIR技术结合化学计量学方法可用于不同产地柴胡药材的区分及指标性成分含量的快速预测。该方法简便快捷、结果准确可靠,对快速评价柴胡质量具有参考意义。
In this study,a qualitative model and a rapid prediction model for the content of indicator components of Bupleuri radix from different origins were established based on Fourier transform-near infrared spectroscopy(FT-NIR)technology and chemometrics method.The optimal spectral prepro⁃cessing methods were firstly screened by combining multiple scattering corrections(MSC),standard normal variation(SNV),first-order derivative(1stD),second-order derivative(2ndD),etc.Partial least squares-discriminant analysis(PLS-DA),support vector machine(SVM),random forest(RF)and K-nearest neighbor(KNN)chemometrics method were used to analyze the contents of different origin Bupleuri radix. The optimal partial least squares(PLS) quantitative model was constructed basedon interval combinatorial optimization(ICO) to screen the optimal spectral bands for quantifying thecontent of the indicator components of Bupleuri radix. The spectral preprocessing method of MSC hasthe best discriminatory accuracy of 97. 5%,which can be used for the construction of the origin dis⁃criminatory model. The prediction of quasi-samples from the training set of KNN,RF and SVM algo⁃rithms can reach 100% accuracy. The accuracy of the KNN, RF and SVM algorithms can reach100%. The relative analytical errors(RPD) of the prediction of PLS models based on ICO are all great⁃er than 2,and the prediction coefficients of determination(R2p) are all greater than 0. 90,with excel⁃lent prediction performance. It indicates that the FT-NIR technique combined with chemometricsmethod can be used for the differentiation of Bupleuri radix from different origins and the rapid predic⁃tion of the content of index components,and the method is simple and fast,with accurate and reli⁃able results,which can be used as a reference for the rapid evaluation of the quality of Bupleuri ra⁃dix.
作者
刘欣慧
余代鑫
郑慧丽
严辉
郭盛
郭兰萍
宿树兰
段金廒
LIU Xin-hui;YU Dai-xin;ZHENG Hui-li;YAN Hui;GUO Sheng;GUO Lan-ping;SU Shu-lan;DUAN Jin-ao(Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization,National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative,State Administration of Traditional Chinese Medicine Key Laboratory of Chinese Medicinal Resources Recycling Utilization,Jiangsu Key Laboratory for High Technology Research of Traditional Chinese Medicine Formulae,Nanjing University of Chinese Medicine,Nanjing 210023,China;State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs,Beijing 100700,China)
出处
《分析测试学报》
北大核心
2025年第7期1254-1262,共9页
Journal of Instrumental Analysis
基金
宁夏重点研发计划重点项目(2022BBF02004,2022BFH02008)
中央本级重大增减支项目“名贵中药资源可持续利用能力建设项目”(2060302)。
关键词
柴胡
近红外光谱
柴胡皂苷A
柴胡皂苷D
化学计量学方法
产地
Bupleuri radix
near infrared spectroscopy
saikosaponin a
saikosaponin d
chemo⁃metrics method
origin
