{"title":"利用高光谱成像结合化学计量学方法快速定性和定量检测白术掺假。","authors":"Siman Wang, Ruibin Bai, Wanjun Long, Xiufu Wan, Zihan Zhao, Haiyan Fu, Jian Yang","doi":"10.1016/j.saa.2024.125426","DOIUrl":null,"url":null,"abstract":"<p><p>In the field of traditional Chinese medicine, Atractylodis Rhizoma (AR) is commonly used for various diseases due to its excellent ability to dry dampness and strengthen the spleen, especially popular in East Asia. The aim of this study is to proposed Hyperspectral Imaging (HSI) in combination with chemometric methods for the rapid qualitative and quantitative detection of AR adulteration with other types of powder. Partial Least Squares Discriminant Analysis (PLS-DA) was used to construct the classification models the best, with the First-order Derivative (F-D) preprocessing method. The accuracy values of the test sets for classification models were above 99%. Furthermore, Partial Least Squares Regression (PLSR), Random Forest Regression (RFR), and BP Neural Network (BPNN) were used to quantitatively analyze the adulteration level. On the whole, the BPNN model has a relatively stable effect. The R-square (R<sup>2</sup>) values of different models were all greater than 0.97, the Root Mean Square Error (RMSE) values were all less than 0.0300, and the Relative Percentage Difference (RPD) values were over 6.00. After applying three characteristic wavelength selection algorithms, namely Iterative Retained Information Variable (IRIV), Successive Projections Algorithm (SPA), and Variable Iterative Space Shrinkage Approach (VISSA) algorithms, the classification accuracy values remained over 99.00% while the quantification models' RPD values were over 4.00. These results demonstrate the reliability of using hyperspectral imaging combined with chemometrics methods for the adulteration problems in AR.</p>","PeriodicalId":94213,"journal":{"name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","volume":"327 ","pages":"125426"},"PeriodicalIF":0.0000,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Rapid qualitative and quantitative detection for adulteration of Atractylodis Rhizoma using hyperspectral imaging combined with chemometric methods.\",\"authors\":\"Siman Wang, Ruibin Bai, Wanjun Long, Xiufu Wan, Zihan Zhao, Haiyan Fu, Jian Yang\",\"doi\":\"10.1016/j.saa.2024.125426\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In the field of traditional Chinese medicine, Atractylodis Rhizoma (AR) is commonly used for various diseases due to its excellent ability to dry dampness and strengthen the spleen, especially popular in East Asia. The aim of this study is to proposed Hyperspectral Imaging (HSI) in combination with chemometric methods for the rapid qualitative and quantitative detection of AR adulteration with other types of powder. Partial Least Squares Discriminant Analysis (PLS-DA) was used to construct the classification models the best, with the First-order Derivative (F-D) preprocessing method. The accuracy values of the test sets for classification models were above 99%. Furthermore, Partial Least Squares Regression (PLSR), Random Forest Regression (RFR), and BP Neural Network (BPNN) were used to quantitatively analyze the adulteration level. On the whole, the BPNN model has a relatively stable effect. The R-square (R<sup>2</sup>) values of different models were all greater than 0.97, the Root Mean Square Error (RMSE) values were all less than 0.0300, and the Relative Percentage Difference (RPD) values were over 6.00. After applying three characteristic wavelength selection algorithms, namely Iterative Retained Information Variable (IRIV), Successive Projections Algorithm (SPA), and Variable Iterative Space Shrinkage Approach (VISSA) algorithms, the classification accuracy values remained over 99.00% while the quantification models' RPD values were over 4.00. These results demonstrate the reliability of using hyperspectral imaging combined with chemometrics methods for the adulteration problems in AR.</p>\",\"PeriodicalId\":94213,\"journal\":{\"name\":\"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy\",\"volume\":\"327 \",\"pages\":\"125426\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-11-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Spectrochimica acta. 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引用次数: 0
摘要
在传统中药领域,白术具有燥湿健脾的功效,常用于治疗各种疾病,在东亚地区尤为流行。本研究旨在提出高光谱成像(HSI)与化学计量学方法相结合的方法,用于快速定性和定量检测白术与其他类型粉末的掺假。采用偏最小二乘法判别分析(PLS-DA)和一阶差分法(F-D)预处理方法构建最佳分类模型。分类模型测试集的准确率均在 99% 以上。此外,还采用了偏最小二乘法回归(PLSR)、随机森林回归(RFR)和 BP 神经网络(BPNN)对掺假程度进行定量分析。总体而言,BPNN 模型的效果相对稳定。不同模型的 R 方(R2)值均大于 0.97,均方根误差(RMSE)值均小于 0.0300,相对百分比差(RPD)值均大于 6.00。在应用了三种特征波长选择算法,即迭代保留信息变量算法(IRIV)、连续投影算法(SPA)和可变迭代空间收缩法(VISSA)算法后,分类准确率仍保持在 99.00% 以上,而量化模型的 RPD 值均超过 4.00。这些结果表明,使用高光谱成像结合化学计量学方法来解决 AR 中的掺假问题是可靠的。
Rapid qualitative and quantitative detection for adulteration of Atractylodis Rhizoma using hyperspectral imaging combined with chemometric methods.
In the field of traditional Chinese medicine, Atractylodis Rhizoma (AR) is commonly used for various diseases due to its excellent ability to dry dampness and strengthen the spleen, especially popular in East Asia. The aim of this study is to proposed Hyperspectral Imaging (HSI) in combination with chemometric methods for the rapid qualitative and quantitative detection of AR adulteration with other types of powder. Partial Least Squares Discriminant Analysis (PLS-DA) was used to construct the classification models the best, with the First-order Derivative (F-D) preprocessing method. The accuracy values of the test sets for classification models were above 99%. Furthermore, Partial Least Squares Regression (PLSR), Random Forest Regression (RFR), and BP Neural Network (BPNN) were used to quantitatively analyze the adulteration level. On the whole, the BPNN model has a relatively stable effect. The R-square (R2) values of different models were all greater than 0.97, the Root Mean Square Error (RMSE) values were all less than 0.0300, and the Relative Percentage Difference (RPD) values were over 6.00. After applying three characteristic wavelength selection algorithms, namely Iterative Retained Information Variable (IRIV), Successive Projections Algorithm (SPA), and Variable Iterative Space Shrinkage Approach (VISSA) algorithms, the classification accuracy values remained over 99.00% while the quantification models' RPD values were over 4.00. These results demonstrate the reliability of using hyperspectral imaging combined with chemometrics methods for the adulteration problems in AR.