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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >A comparative study between PCR and PLS in simultaneous spectrophotometric determination of diphenylamine, aniline, and phenol: Effect of wavelength selection
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A comparative study between PCR and PLS in simultaneous spectrophotometric determination of diphenylamine, aniline, and phenol: Effect of wavelength selection

机译：PCR和PLS同时分光光度法测定二苯胺，苯胺和苯酚的比较研究：波长选择的影响

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Partial least squares (PLS) and principal component regression (PCR) have received considerable attention in the chemometrics for multicomponent analysis where superiority of one over another is a challenging problem yet. Considering the effect of wavelength selection, a comparison was made between PCR and PLS methods by application those to simultaneous spectrophotometric determination of diphenylamine (DPA), a compound from the third European Union list of priority pollutants, and its environmentally related products aniline and phenol. The UV absorbance spectra of the methanolic solutions of the analytes were measured in the concentration ranges of 1.0-10.0 mu g mL(-1) and then subjected to PCR and PLS. The models refinement procedure and validation was performed by cross-validation. A modified changeable size moving windows strategy, where optimized the intervals between the sensors in a selected windows, was also proposed to select the more informative spectral regions for each of the analytes. It was found that wavelength selection improved the quality of predictions for both regression methods whereas more reliable results were obtained by removing of the highly collinear neighboring wavelengths. The resultant data explained that PLS produced more or less better results when whole spectral data were used but in the case of selected wavelength regions both methods produced similar results and no comments could be given about the superiority of one against another. The major difference was obtaining the higher number of factors for PCR, which is not a significant problem. (C) 2006 Elsevier B.V. All rights reserved.
机译：偏最小二乘（PLS）和主成分回归（PCR）在多成分分析的化学计量学中受到了相当大的关注，其中一个相对另一个的优越性仍然是一个难题。考虑到波长选择的影响，将PCR和PLS方法同时分光光度法测定二苯胺（DPA），第二种欧盟重点污染物清单中的化合物及其与环境有关的产物苯胺和苯酚进行了比较。在1.0-10.0μg mL（-1）的浓度范围内测量分析物的甲醇溶液的UV吸收光谱，然后进行PCR和PLS。通过交叉验证进行模型细化程序和验证。还提出了一种改进的可变大小移动窗口策略，其中优化了选定窗口中传感器之间的间隔，以为每种分析物选择更具信息性的光谱区域。发现波长选择提高了两种回归方法的预测质量，而通过去除高度共线的相邻波长获得了更可靠的结果。所得数据说明，当使用整个光谱数据时，PLS或多或少地产生了较好的结果，但是在选定的波长区域中，两种方法均产生了相似的结果，并且无法就一种相对于另一种的优越性给出任何评论。主要区别在于获得了更多数量的PCR因子，这不是一个重大问题。 （C）2006 Elsevier B.V.保留所有权利。

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