Cover Feature: Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra (Chemistry ‐ Methods 2/2021)

Abstract

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.