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首页> 外文期刊>The Analyst: The Analytical Journal of the Royal Society of Chemistry: A Monthly International Publication Dealing with All Branches of Analytical Chemistry >Chemometric resolution of ATR-IR spectra data for polycondensation reaction of bis(hydroxyethylterephthalate) with a combination of of self-modeling curve resolution (SMCR) and local rank analysis
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Chemometric resolution of ATR-IR spectra data for polycondensation reaction of bis(hydroxyethylterephthalate) with a combination of of self-modeling curve resolution (SMCR) and local rank analysis

机译：结合自建模曲线分辨率（SMCR）和局部秩分析结合使用ATR-IR光谱数据进行双（对苯二甲酸羟乙酯）缩聚反应的化学计量学分辨率

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摘要

Self-modeling curve resolution (SMCR) methods,simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) and alternating least squares (ALS) were sued to calculate pure concentration profiles and pure spectra for the wto-way spectral data collected during the on-line polycondensation reaction of bis(hydroxyethylerephthalate) with an ATR-FT-IR spectrometer.In order to improve the resolution results,SIMPLISMA was combined with local rank analysis method,fixed size moving window evolving factor analysis (FSMWEFA) to search for selective regions of various components and then look for the purest wavenumber variables in the selective regions.Such combiation allows more accurate detemination of the number of chemical components in the reaction system and the calculations of more accurate concentration profiles and spectra.
机译：使用自建模曲线分辨率（SMCR）方法，简单易用的交互式自建模混合物分析（SIMPLISMA）和交替最小二乘（ALS）来计算在此期间收集的WTO途光谱数据的纯浓度分布图和纯光谱为了提高分离度，将SIMPLISMA与局部秩和分析法，固定尺寸移动窗演化因子分析法（FSMWEFA）结合使用，以提高分离度。各种组合的选择区域，然后在选择区域中寻找最纯净的波数变量。这种组合可以更精确地确定反应系统中化学成分的数量，并可以计算出更准确的浓度分布和光谱。

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