A spectroscopic test suggests that fragment ion structure annotations in MS/MS libraries are frequently incorrect

Abstract Modern untargeted mass spectrometry (MS) analyses quickly detect and resolve thousands of molecular compounds. Although features are readily annotated with a molecular formula in high-resolution small-molecule MS applications, the large majority of them remains unidentified in terms of thei...

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Bibliographic Details

Published in:	Communications Chemistry
Main Authors:	Lara van Tetering, Sylvia Spies, Quirine D. K. Wildeman, Kas J. Houthuijs, Rianne E. van Outersterp, Jonathan Martens, Ron A. Wevers, David S. Wishart, Giel Berden, Jos Oomens
Format:	Article
Language:	English
Published:	Nature Portfolio 2024-02-01
Online Access:	https://doi.org/10.1038/s42004-024-01112-7