Multilevel analysis of temperature dependent near-infrared spectra
Multilevel analysis of temperature dependent near-infrared spectra
复制标题
温度相关近红外光谱的多级分析
DOI：
10.1016/j.talanta.2014.07.081
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发表时间：
2015-01-01
期刊：
影响因子：
6.1
通讯作者：
Shao, Xueguang
中科院分区：
文献类型：
--
作者：
Shan, Ruifeng;Zhao, Yue;Shao, Xueguang
近红外 (NIR) 光谱与温度之间的定量光谱-温度关系 (QSTR) 已用于定量测定混合物中的成分。在这项工作中，使用多级同时成分分析（MSCA）和在不同温度下测量的不同浓度样品的光谱数据来研究QSTR。 MSCA 模型包含描述个体之间差异的个体间模型和捕获所有个体数据内差异的个体内模型。分析了在七个温度下测量的五种不同成分（水-乙醇-异丙醇）的近红外光谱。得到了描述温度影响的温度间模型和描述浓度变化的温度内模型，由此建立了QSTR模型并实现了定量分析。此外，不同混合物的温度间或温度内模型之间的差异用于研究溶剂的组成。 (C) 2014 Elsevier B.V. 保留所有权利。
Quantitative spectra-temperature relationship (QSTR) between near-infrared (NIR) spectra and temperature has been used for quantitative determination of the compositions in mixtures. In this work, QSTR is studied using multilevel simultaneous component analysis (MSCA) and the spectral data of the samples with different concentrations measured at different temperatures. MSCA model contains a between-individual model describing the differences between the individuals and a within-individual model capturing the differences within the data of all the individuals. NIR spectra of five different compositions (water-ethanol-isopropanol) measured at seven temperatures were analyzed. A between-temperature model describing the effect of temperature and a within-temperature model describing the variation of concentration were obtained, from which QSTR model is established and quantitative analysis is achieved. Furthermore, the difference between the between-temperature or within-temperature models of different mixtures is used to study the composition of the solvent. (C) 2014 Elsevier B.V. All rights reserved.