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1 2023

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Spektroskopia NIR - modelowanie kwantowo-mechaniczne widm jako narzędzie w badaniach podstawowych i wsparcie zastosowań analitycznych

Beć Krzysztof B., Grabska Justyna

Wiadomości Chemiczne

2023

[Z] 77, 7-8

719--743

Near-infrared (NIR) spectroscopy is a powerful technique that has been extensively used for the qualitative and quantitative analysis of a broad range of chemical compounds in various fields, such as pharmaceuticals, food, and environmental monitoring. However, the interpretation of NIR spectra is often challenging due to the complex line shape and overlapping signals that make it difficult to assign the bands to specific molecular vibrations. In recent years, significant advancements in theoretical methods have enabled the calculation of NIR spectra for a variety of molecules, paving the way for the integration of computational chemistry and NIR spectroscopy. This emerging field offers a wealth of opportunities to improve our understanding of the spectral features and to provide detailed molecular fingerprints that are essential for fundamental research and practical applications. Accurate simulation of NIR bands unlocks new potential in exploring the solvent effect or intermolecular interactions, in which cases interpreted overtones and combination bands provide unique information, complementary to that extracted from the fundamental bands observed in mid-infrared (MIR) region. In the area of applications, by reproducing the spectra of molecules with complex structures, theoretical calculations can provide new physical insights into the nature of the vibrational modes that contribute to the spectral signals. This knowledge can be used to improve the accuracy and reliability of chemometric models that are commonly used in quantitative analysis.