Journal Highlight: Understanding the molecular interaction in solutions by chemometric resolution of near−infrared spectra

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  • Published: Dec 11, 2017
  • Author: spectroscopyNOW
  • Channels: Chemometrics & Informatics
thumbnail image: Journal Highlight: Understanding the molecular interaction in solutions by chemometric resolution of near−infrared spectra

A chemometric method for resolving overlapping analytical signals from components in solution based on the rotation of the loadings in PCA has been used to calculate the spectra of ethanol and water from the NIR spectra of ethanol−water mixtures.

Understanding the molecular interaction in solutions by chemometric resolution of near−infrared spectra

ChemistrySelect, 2017, 2, 10027-10032
Xueguang Shao, Xiaoyu Cui, Yan Liu, Zhenzhen Xia and Wensheng Cai

Abstract: Interactions in aqueous solutions have been extensively studied using spectroscopic techniques. Due to the complexity of the spectra, however, it is difficult to obtain the spectral components showing the interactions in the system. In this study, a chemometric method for resolution of overlapping analytical signals was proposed based on the rotation of the loadings in principal component analysis (PCA). The method was applied to calculating the spectra of ethanol and water from the near infrared (NIR) spectra of ethanol−water mixtures. The calculated spectra were found to be more reliable to reflect the structures in the mixture, from which the interactions between water and C−H groups were observed, the change of the ordered water clusters were revealed, and water was proved to be a sensitive probe for analyzing the structural changes and the interactions in solutions. Furthermore, the difference between the calculated and the measured spectra of the solutions with different concentration was analyzed. It was shown that the interaction of water and ethanol varies non-linearly with the concentration.

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