title: Multilevel analysis of temperature dependent near-infrared spectra.
abstract: 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.
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Ruifeng
authors.initials: R
authors.lastname: Shan
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Mengli
authors.initials: M
authors.lastname: Fan
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Xiuwei
authors.initials: X
authors.lastname: Liu
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Wensheng
authors.initials: W
authors.lastname: Cai
authors.affiliation: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China. Electronic address: xshao@nankai.edu.cn.
authors.forename: Xueguang
authors.initials: X
authors.lastname: Shao
keywords: Composition of solvent; Multilevel simultaneous component analysis; Near-infrared spectra; Quantitative spectra-temperature relationship; Temperature