Open AccessCover Feature: Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra (Chemistry ‐ Methods 2/2021)
Author(s) -
Cauët Emilie,
Vanhaegenborgh Yannick J.,
De Proft Frank,
Geerlings Paul
Publication year - 2021
Publication title -
chemistry ‐ methods
Language(s) - English
Resource type - Journals
ISSN - 2628-9725
DOI - 10.1002/cmtd.202100006
Subject(s) - in silico , fragmentation (computing) , chemistry , metabolite , tandem mass spectrometry , cover (algebra) , mass spectrometry , computational biology , biological system , computational chemistry , computer science , data mining , chromatography , biology , biochemistry , engineering , mechanical engineering , gene , operating system
The Cover Feature shows a new innovative in silico approach employing quantum mechanical (QM) methods in order to predict ion formation and subsequent fragmentation patterns of arbitrary small molecules and validate putative annotations of tandem mass spectrometry data. This approach promises to be faster than conventional QM‐based in silico fragmentation methods because only one single electronic structure calculation per metabolite (or fragment) is performed. More information can be found in the Full Paper by Emilie Cauët et al.