近红外漫反射光谱法定量分析炮制黄连中的小檗碱

IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Yong ZHANG , Yun-fei XIE , Feng-rui SONG , Zhi-qiang LIU , Qian CONG , Bing ZHAO
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引用次数: 8

摘要

采用近红外漫反射光谱法研究黄连炮制品中小檗碱的含量。黄连与姜、黄液、吴茱萸的配比随正交试验结果及温度的变化而变化。为了尽可能从光谱数据中提取充分有效的信息,根据不同预处理方法的优化结果,对光谱数据进行一阶导数和乘法散射校正(MSC)预处理。首先,利用偏最小二乘法(PLS)建立模型;预测的决定系数(R2)为0.839,预测均方根误差(RMSEP)为0.1422,平均相对误差(RME)为0.0276。其次,为了降维和去噪,利用小波变换技术对光谱变量进行高效压缩,选择Haar小波对光谱信号进行分解;将小波变换后的小波系数代替光谱信号输入到人工神经网络中,建立了黄连中小檗碱的定量分析模型。模型的R2为0.9153,RMSEP为0.0444,RME为0.0091。评价指标R2、RMSECV和RME的取值表明,人工神经网络的泛化能力和预测精度均优于PLS,综合结果表明,近红外光谱结合人工神经网络可有效地用于黄连中常规化学成分的快速、准确分析。该结果可为黄连中小檗碱等成分的进一步分析提供技术支持。同时,该研究也可为其他近红外应用的定量分析提供基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantitative Analysis of Berberine in Processed Coptis by Near-Infrared Diffuse Reflectance Spectroscopy

The near-infrared(NIR) diffuse reflectance spectroscopy was used to study the content of Berberine in the processed Coptis. The allocated proportions of Coptis to ginger, yellow liquor or Evodia rutaecarpa changed according to the results of orthogonal design as well as the temperature. For as withdrawing the full and effective information from the spectral data as possible, the spectral data was preprocessed through first derivative and multiplicative scatter correction(MSC) according to the optimization results of different preprocessing methods. Firstly, the model was established by partial least squares(PLS); the coefficient of determination (R2) of the prediction was 0.839, the root mean squared error of prediction(RMSEP) was 0.1422, and the mean relative error(RME) was 0.0276. Secondly, for reducing the dimension and removing noise, the spectral variables were highly effectively compressed via the wavelet transformation(WT) technology and the Haar wavelet was selected to decompose the spectral signals. After the wavelet coefficients from WT were input into the artificial neural network(ANN) instead of the spectra signal, the quantitative analysis model of Berberine in processed Coptis was established. The R2 of the model was 0.9153, the RMSEP was 0.0444, and the RME was 0.0091. The values of appraisal index, namely R2, RMSECV, and RME, indicate that the generalization ability and prediction precision of ANN are superior to those of PLS. The overall results show that NIR spectroscopy combined with ANN can be efficiently utilized for the rapid and accurate analysis of routine chemical compositions in Coptis. Accordingly, the result can provide technical support for the further analysis of Berberine and other components in processed Coptis. Simultaneously, the research can also offer the foundation of quantitative analysis of other NIR application.

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来源期刊
CiteScore
5.30
自引率
6.50%
发文量
152
审稿时长
3.0 months
期刊介绍: The journal publishes research articles, letters/communications and reviews written by faculty members, researchers and postgraduates in universities, colleges and research institutes all over China and overseas. It reports the latest and most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across subdisciplines. Main research areas include (but are not limited to): Organic chemistry (synthesis, characterization, and application); Inorganic chemistry (bio-inorganic chemistry, inorganic material chemistry); Analytical chemistry (especially chemometrics and the application of instrumental analysis and spectroscopy); Physical chemistry (mechanisms, catalysis, thermodynamics and dynamics); Polymer chemistry and polymer physics (mechanisms, material, catalysis, thermodynamics and dynamics); Quantum chemistry (quantum mechanical theory, quantum partition function, quantum statistical mechanics); Biochemistry; Biochemical engineering; Medicinal chemistry; Nanoscience (nanochemistry, nanomaterials).
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