Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy

ABSTRACT Water structures take an important role in chemical and biological systems, because the structure and function of a molecule may depend on the structure of water with which the molecule interacts. Near‐infrared (NIR) spectroscopy has been proven to be powerful in analyzing the structure of water due to its sensitive response to OH. However, chemometrics is vitally important in the analysis of NIR spectrum of water due to the low resolution of the spectrum and the complexity of the water structures. In this review, chemometric methods for structural analysis of water in aqueous systems, particularly in chemical and biological processes, by NIR spectroscopy were summarized, from the improvement of spectral resolution to the effective extraction of the spectral information of different water structures. Through the changes of the spectral features of the water structures, the structural transformation of proteins, thermo‐responsive polymers, antifreeze agents, as well as the structural variation of water in the transformation were elucidated. Water was proved to be a good probe for analyzing the structure and interactions in aqueous solutions and chemical/biological processes by NIR spectroscopy.