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傅里叶变换红外(FT-IR)透射光谱法对绿茶中铅铬绿的光学测定

Optical Determination of Lead Chrome Green in Green Tea by Fourier Transform Infrared (FT-IR) Transmission Spectroscopy.

作者信息

Li Xiaoli, Xu Kaiwen, Zhang Yuying, Sun Chanjun, He Yong

机构信息

College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou, China.

出版信息

PLoS One. 2017 Jan 9;12(1):e0169430. doi: 10.1371/journal.pone.0169430. eCollection 2017.

Abstract

The potential of Fourier transform infrared (FT-IR) transmission spectroscopy for determination of lead chrome green in green tea was investigated based on chemometric methods. Firstly, the qualitative analysis of lead chrome green in tea was performed based on partial least squares discriminant analysis (PLS-DA), and the correct rate of classification was 100%. And then, a hybrid method of interval partial least squares (iPLS) regression and successive projections algorithm (SPA) was proposed to select characteristic wavenumbers for the quantitative analysis of lead chrome green in green tea, and 19 wavenumbers were obtained finally. Among these wavenumbers, 1384 (C = C), 1456, 1438, 1419(C = N), and 1506 (CNH) cm-1 were the characteristic wavenumbers of lead chrome green. Then, these 19 wavenumbers were used to build determination models. The best model was achieved by least squares support vector machine (LS-SVM)algorithm with high coefficient of determination and low root-mean square error of prediction set (R2p = 0.864 and RMSEP = 0.291). All these results indicated the feasibility of IR spectra for detecting lead chrome green in green tea.

摘要

基于化学计量学方法,研究了傅里叶变换红外(FT-IR)透射光谱法测定绿茶中铅铬绿的潜力。首先,基于偏最小二乘判别分析(PLS-DA)对茶叶中的铅铬绿进行定性分析,分类正确率为100%。然后,提出了一种区间偏最小二乘(iPLS)回归和连续投影算法(SPA)相结合的方法,用于选择特征波数以对绿茶中的铅铬绿进行定量分析,最终获得了19个波数。在这些波数中,1384(C = C)、1456、1438、1419(C = N)和1506(CNH)cm-1是铅铬绿的特征波数。然后,利用这19个波数建立测定模型。通过最小二乘支持向量机(LS-SVM)算法获得了最佳模型,其决定系数高,预测集的均方根误差低(R2p = 0.864,RMSEP = 0.291)。所有这些结果表明红外光谱法检测绿茶中铅铬绿具有可行性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01b0/5222398/07633b7de8cd/pone.0169430.g001.jpg

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