In silico NIR spectroscopy – a review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference
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Title
In silico NIR spectroscopy – a review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference
Authors
Keywords
ab initio, spectra simulation, Near-infrared (NIR), In silico NIR spectroscopy, Spectra interpretation, Overtones, Combination bands, Anharmonic methods, Band assignments
Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume -, Issue -, Pages 121438
Publisher
Elsevier BV
Online
2022-05-28
DOI
10.1016/j.saa.2022.121438
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