An In Silico Infrared Spectral Library of Molecular Ions for Metabolite Identification.
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DOI: 10.1021/acs.analchem.3c01078
Abstract: Infrared ion spectroscopy (IRIS) continues to see increasing use as an analytical tool for small-molecule identification in conjunction with mass spectrometry (MS). The IR spectrum of an m/z selected population of ions constitutes a unique… read more here.
Keywords: infrared spectral; identification; spectral library; molecular ions ... See more keywords