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Review

Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy

Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Tianjin 300071, China
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Academic Editors: Roumiana Tsenkova and Jelena Muncan
Molecules 2022, 27(2), 452; https://doi.org/10.3390/molecules27020452
Received: 13 December 2021 / Revised: 7 January 2022 / Accepted: 10 January 2022 / Published: 11 January 2022
(This article belongs to the Special Issue Aquaphotomics - Exploring Water Molecular Systems in Nature)
Temperature-dependent near-infrared (NIR) spectroscopy has been developed and taken as a powerful technique for analyzing the structure of water and the interactions in aqueous systems. Due to the overlapping of the peaks in NIR spectra, it is difficult to obtain the spectral features showing the structures and interactions. Chemometrics, therefore, is adopted to improve the spectral resolution and extract spectral information from the temperature-dependent NIR spectra for structural and quantitative analysis. In this review, works on chemometric studies for analyzing temperature-dependent NIR spectra were summarized. The temperature-induced spectral features of water structures can be extracted from the spectra with the help of chemometrics. Using the spectral variation of water with the temperature, the structural changes of small molecules, proteins, thermo-responsive polymers, and their interactions with water in aqueous solutions can be demonstrated. Furthermore, quantitative models between the spectra and the temperature or concentration can be established using the spectral variations of water and applied to determine the compositions in aqueous mixtures. View Full-Text
Keywords: temperature-dependent near-infrared spectroscopy; chemometrics; water structure; structural analysis; quantitative analysis temperature-dependent near-infrared spectroscopy; chemometrics; water structure; structural analysis; quantitative analysis
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MDPI and ACS Style

Sun, Y.; Cai, W.; Shao, X. Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy. Molecules 2022, 27, 452. https://doi.org/10.3390/molecules27020452

AMA Style

Sun Y, Cai W, Shao X. Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy. Molecules. 2022; 27(2):452. https://doi.org/10.3390/molecules27020452

Chicago/Turabian Style

Sun, Yan, Wensheng Cai, and Xueguang Shao. 2022. "Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy" Molecules 27, no. 2: 452. https://doi.org/10.3390/molecules27020452

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