Emerging Possibilities for Near-infrared Spectroscopy: Spectra Simulation, from Fundamental Chemistry to Applications
Wednesday, March 10, 2021: 8:50 AM - 9:10 AM
Near-infrared (near-IR, NIR; 12,500-4000 cm-1; 800-2500 nm) spectroscopy is one of the most rapidly advancing analytical technique used in research laboratories and in practical applications. Mainly known as an analytical tool useful for quantitative analysis, NIR spectroscopy is essential in various other fields, e.g., NIR imaging techniques in biophotonics, medical applications, or in qualitative analysis and material characterization. Its contribution to basic science and physical chemistry should be noted as well, e.g., in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation bringing the concept of a spectroscopy for ‘daily use‘ closer to reality. Regardless of the application, the intrinsic complexity of NIR spectra and the difficulty in their direct interpretation remains a limiting factor. Recent few years have witnessed considerable advances in the applicability of the methods of theoretical chemistry to NIR spectroscopy. Accurate simulation of NIR spectra of reasonably large molecules largely improves our comprehension of near-infrared spectra and offers an opportunity to make a step beyond this barrier. This presentation overviews the accomplishments made in this emerging area. The discussed subjects involve both fundamental research focused on physical chemistry as well as complex problems, e.g. interpretation of how the availability of the chemical information influences the performance profile of miniaturized NIR spectrometers in various analytical scenarios. Studies cover wide range of subjects from basic molecules to biomolecules (fatty acids, nucleobases) and biodegradable polymer materials as well. This work was supported by the Austrian Science Fund (FWF), M2729-N28.
Keywords: Please select up to 4 keywords ONLY:
Data Analysis and Manipulation,New Method,Infrared Spectroscopy,Spectroscopy