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

Autor: 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

Publikováno v: Communications Chemistry, Vol 7, Iss 1, Pp 1-11 (2024)

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 majo

Externí odkaz: https://doaj.org/article/eb2bf19b8e0e4cc8882aa455e8b499a1

Harmonic Scale Factors of Fundamental Transitions for Dispersion-corrected Quantum Chemical Methods.

Autor: Tikhonov DS; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.; Free Moscow University., Gordiy I; ChemU Corporation Ltd., 3106, Limassol, 17 17 Gr. Xenopoulou St., Cyprus., Iakovlev DA; Independent researcher., Gorislav AA; Independent researcher., Kalinin MA; Organic Chemistry Department, Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Kurt-Mothes-Straße 2, 06120, Halle, Germany., Nikolenko SA; Independent researcher., Malaskeevich KM; Independent researcher., Yureva K; Independent researcher., Matsokin NA; Free Moscow University., Schnell M; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.; Institute of Physical Chemistry, Christian-Albrechts-Universität zu Kiel, 24118, Kiel, Germany.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Aug 22, pp. e202400547. Date of Electronic Publication: 2024 Aug 22.