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基于共聚焦拉曼光谱法检测茶叶中非法添加的铅铬绿

[Detection of Lead Chrome Green Illegally Added in Tea Based on Confocal Raman Spectroscopy].

作者信息

Li Xiao-li, Zhou Rui-qing, Sun Chan-jun, He Yong

出版信息

Guang Pu Xue Yu Guang Pu Fen Xi. 2017 Feb;37(2):461-6.

Abstract

In this paper, confocal Raman spectroscopy was applied to detect the contents of lead chrome green as a heavy-metal stain illegally added in tea. Firstly, Raman spectra of five different concentrations of lead chrome green in tea infusion were acquired based on specific concentration method. The qualitative analysis of sample added with lead chrome green was achieved with comparing the Raman spectra of sample and standard substance. Four main Raman characteristic wavenumbers, 1 341, 1 451, 1 527 and 1 593 cm(-1), were extracted for the qualitative identification of lead chrome green in tea. After spectral preprocessing of the raw Raman spectra, backward interval PLS (biPLS), competitive adaptive reweighted sampling (CARS) and successive projections algorithm (SPA) were combined to deeply mine the characteristic wavenumbers of lead chrome green in Raman spectra, and finally 14 characteristic wavenumbers were optimized. Partial least squares (PLS) and least square support vector machine (LS-SVM) were separately used to build the model based on the extracted 14 wavenumbers. As a result, these two models both had good robustness and high ability to predict and all the determination coefficient (R(2)) of calibration, validation and prediction were higher than 0.9, which proved the effectiveness of the extracted characteristic wavenumbers. Compared with the PLS model, the nonlinear model built by LS-SVM got a better result, R(2) of prediction was 0.964 and the root mean square error of prediction (RMSEP) was 0.535. This study indicated that it is feasible to detect the contents of lead chrome green illegally added in tea based on confocal Raman spectroscopy combined with specific sample treatment and chemometrics methods. This study helped the valid supervision of food safety problem on lead chrome green illegally added in tea.

摘要

本文采用共焦拉曼光谱法检测茶叶中非法添加的重金属染色剂铅铬绿的含量。首先,基于特定浓度法获取了茶汤中五种不同浓度铅铬绿的拉曼光谱。通过比较样品与标准物质的拉曼光谱,实现了对添加铅铬绿样品的定性分析。提取了1341、1451、1527和1593 cm⁻¹这四个主要拉曼特征波数用于茶叶中铅铬绿的定性鉴定。对原始拉曼光谱进行光谱预处理后,将后向间隔偏最小二乘法(biPLS)、竞争性自适应重加权采样法(CARS)和连续投影算法(SPA)相结合,深入挖掘拉曼光谱中铅铬绿的特征波数,最终优化得到14个特征波数。基于提取的14个波数,分别采用偏最小二乘法(PLS)和最小二乘支持向量机(LS - SVM)建立模型。结果表明,这两种模型均具有良好的稳健性和较高的预测能力,校准、验证和预测的决定系数(R²)均高于0.9,证明了所提取特征波数的有效性。与PLS模型相比,LS - SVM建立的非线性模型效果更好,预测的R²为0.964,预测均方根误差(RMSEP)为0.535。本研究表明,基于共焦拉曼光谱结合特定样品处理和化学计量学方法检测茶叶中非法添加的铅铬绿含量是可行的。本研究有助于对茶叶中非法添加铅铬绿食品安全问题进行有效监管。

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