Current and future research directions in computer-aided near-infrared spectroscopy: A perspective

The present review aims to draw a perspective on the vibrational spectroscopy combined with the tools of computational chemistry. This includes an overview of the accomplishments made so far, the assessment of the present development trends and the prospects for continuing these advances. State-of-theart methods, current challenges and the expected future advances are evaluated from the point-of-view of the practical application in vibrational spectroscopy. A special attention is given to near-infrared (NIR) spectroscopy, which occupies a distinct position among the techniques of vibrational spectroscopy. As the result of intrinsically complex spectra, reliance on the anharmonicity as well as keen interest given to complex materials, NIR spectroscopy may particularly benefit from computational chemistry. The present key limitations hindering development of NIR spectroscopy are identified; these constitute primarily the limit in the treatable system size and the inability to effectively include chemical matrix effects. Given the expanding role of NIR spectroscopy in science and industry, lifting these limitations would directly enhance the general potential of this technique. (c) 2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

This paper discusses the current status, challenges, and prospects of vibrational spectroscopy combined with computational chemistry, with a particular focus on NIR spectroscopy. The key limitations hindering the development of NIR spectroscopy are identified, and it is emphasized that lifting these limitations would enhance the potential of this technique.