Yong ZHANG , Yun-fei XIE , Feng-rui SONG , Zhi-qiang LIU , Qian CONG , Bing ZHAO
{"title":"近红外漫反射光谱法定量分析炮制黄连中的小檗碱","authors":"Yong ZHANG , Yun-fei XIE , Feng-rui SONG , Zhi-qiang LIU , Qian CONG , Bing ZHAO","doi":"10.1016/S1005-9040(09)60013-1","DOIUrl":null,"url":null,"abstract":"<div><p>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 (<em>R</em><sup>2</sup>) 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 <em>via</em> 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 <em>R</em><sup>2</sup> of the model was 0.9153, the RMSEP was 0.0444, and the RME was 0.0091. The values of appraisal index, namely <em>R</em><sup>2</sup>, 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.</p></div>","PeriodicalId":9785,"journal":{"name":"Chemical Research in Chinese Universities","volume":"24 6","pages":"Pages 717-721"},"PeriodicalIF":3.1000,"publicationDate":"2008-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1005-9040(09)60013-1","citationCount":"8","resultStr":"{\"title\":\"Quantitative Analysis of Berberine in Processed Coptis by Near-Infrared Diffuse Reflectance Spectroscopy\",\"authors\":\"Yong ZHANG , Yun-fei XIE , Feng-rui SONG , Zhi-qiang LIU , Qian CONG , Bing ZHAO\",\"doi\":\"10.1016/S1005-9040(09)60013-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 (<em>R</em><sup>2</sup>) 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 <em>via</em> 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 <em>R</em><sup>2</sup> of the model was 0.9153, the RMSEP was 0.0444, and the RME was 0.0091. The values of appraisal index, namely <em>R</em><sup>2</sup>, 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.</p></div>\",\"PeriodicalId\":9785,\"journal\":{\"name\":\"Chemical Research in Chinese Universities\",\"volume\":\"24 6\",\"pages\":\"Pages 717-721\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2008-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S1005-9040(09)60013-1\",\"citationCount\":\"8\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Research in Chinese Universities\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1005904009600131\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Research in Chinese Universities","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1005904009600131","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.
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Organic chemistry (synthesis, characterization, and application);
Inorganic chemistry (bio-inorganic chemistry, inorganic material chemistry);
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Physical chemistry (mechanisms, catalysis, thermodynamics and dynamics);
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Nanoscience (nanochemistry, nanomaterials).