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An In Silico Infrared Spectral Library of Molecular Ions for Metabolite Identification

[Image: see text] 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 fingerprint that is specific to the molecu...

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Detalles Bibliográficos
Autores principales:	Houthuijs, Kas J., Berden, Giel, Engelke, Udo F. H., Gautam, Vasuk, Wishart, David S., Wevers, Ron A., Martens, Jonathan, Oomens, Jos
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10267894/ https://www.ncbi.nlm.nih.gov/pubmed/37262385 http://dx.doi.org/10.1021/acs.analchem.3c01078

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