三维荧光光谱结合自加权交替三线性分解算法检测农药类混合物
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摘要
三维荧光光谱技术与自加权交替三线性分解(SWATLD)算法相结合,对三类农药混合溶液进行检测。在乙腈溶剂中配制西维因、速灭威和三唑磷不同浓度比的混合溶液为测量样品(西维因、速灭威及三唑磷的最佳激发波长/发射波长分别为285/325,305/345和265/305 nm),利用荧光光谱仪获取样品的三维荧光光谱,经过空白扣除以及激发与发射校正,有效地去除仪器误差以及散射产生的影响,得到样品的真实光谱。采用基于自加权交替三线性分解算法对测得的光谱数据进行分析,得到的三种农药的平均回收率为96. 9%±1. 9%,99. 8%±1. 0%和100. 8%±3. 2%。根据SWATLD算法预测结果,计算三类农药的预测均方根误差(RMSEP)值为0. 616×10~(-2),0. 539×10~(-2)和0. 374×10~(-2)μg·mL~(-1),低于平行因子(PARAFAC)分析法预测结果的RMSEP值,且最低检测限均在0. 005～0. 022μg·mL~(-1)范围内。和PARAFAC算法相比较,突出了SWATLD算法的优势,表明该算法对光谱重叠严重的三类农药混合物有较好的分解能力。
The three-dimensional fluorescence spectroscopy was combined with the self-weighted alternating three linear decomposition(SWATLD) algorithm to detect the three kinds of mixed pesticides. In acetonitrile solvent,preparation of carbaryl,metolcarb and Triazophos,three mixed solution of different concentration ratio as a measurement sample( carbaryl,metolcarb and Triazophos by three optimal excitation wavelength/emission wavelengths were 285/325,305/345,265/305 nm),three-dimensional fluorescence spectra were obtained by fluorescence spectrometer,and after blank subtraction,excitation and emission correction,the influence of instrument error was effectively removed and real scattering spectra of samples were obtained. In this paper,the self-weight alternating three linear decomposition algorithm is applied to analyze the measured spectral data,and the average recovery rate of the three pesticides is 96. 9% ±1. 9%,99. 8% ± 1. 0% and 100. 8% ± 3. 2%. According to the results of the SWATLD algorithm,calculation of three kinds of pesticide of the root mean square error( RMSEP) value is 0. 616 × 10~(-2),0. 539 × 10~(-2) and 0. 374 × 10~(-2)μg·mL~(-1),lower than the parallel factor analysis( PARAFAC) method to predict the results of the RMSEP value,and the minimum detection limit was 0. 005 ～ 0. 022μg·mL~(-1) range. Compared with the PARAFAC algorithm,the advantages of the SWATLD algorithm are highlighted. It shows that the algorithm has good decomposition ability for the three kinds of pesticide mixtures with severe spectral overlap.
The three-dimensional fluorescence spectroscopy was combined with the self-weighted alternating three linear decomposition(SWATLD) algorithm to detect the three kinds of mixed pesticides. In acetonitrile solvent,preparation of carbaryl,metolcarb and Triazophos,three mixed solution of different concentration ratio as a measurement sample( carbaryl,metolcarb and Triazophos by three optimal excitation wavelength/emission wavelengths were 285/325,305/345,265/305 nm),three-dimensional fluorescence spectra were obtained by fluorescence spectrometer,and after blank subtraction,excitation and emission correction,the influence of instrument error was effectively removed and real scattering spectra of samples were obtained. In this paper,the self-weight alternating three linear decomposition algorithm is applied to analyze the measured spectral data,and the average recovery rate of the three pesticides is 96. 9% ±1. 9%,99. 8% ± 1. 0% and 100. 8% ± 3. 2%. According to the results of the SWATLD algorithm,calculation of three kinds of pesticide of the root mean square error( RMSEP) value is 0. 616 × 10~(-2),0. 539 × 10~(-2) and 0. 374 × 10~(-2)μg·mL~(-1),lower than the parallel factor analysis( PARAFAC) method to predict the results of the RMSEP value,and the minimum detection limit was 0. 005 ～ 0. 022μg·mL~(-1) range. Compared with the PARAFAC algorithm,the advantages of the SWATLD algorithm are highlighted. It shows that the algorithm has good decomposition ability for the three kinds of pesticide mixtures with severe spectral overlap.
引文
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[6] WU Wen-tao,CHEN Yu-nan,XIAO Xue-(吴文涛,陈宇男,肖雪). Spectroscopy and Spectral Analysis(光谱学与光谱分析),2017,37(3):788.
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