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ChemFrag: Chemically meaningful annotation of fragment ion mass spectra
Author(s) -
Schüler JördisAnn,
Neumann Steffen,
MüllerHannemann Matthias,
Brandt Wolfgang
Publication year - 2018
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.4278
Subject(s) - chemistry , annotation , fragmentation (computing) , fragment (logic) , mass spectrum , mass spectrometry , ion , molecule , biological system , computational chemistry , pattern recognition (psychology) , artificial intelligence , algorithm , chromatography , computer science , organic chemistry , biology , operating system
Identification and structural determination of small molecules by mass spectrometry is an important step in chemistry and biochemistry. However, the chemically realistic annotation of a fragment ion spectrum can be a difficult challenge. We developed ChemFrag, for the detection of fragmentation pathways and the annotation of fragment ions with chemically reasonable structures. ChemFrag combines a quantum chemical with a rule‐based approach. For different doping substances as test instances, ChemFrag correctly annotates fragment ions. In most cases, the predicted fragments are chemically more realistic than those from purely combinatorial approaches, or approaches based on machine learning. The annotation generated by ChemFrag often coincides with spectra that have been manually annotated by experts. This is a major advance in peak annotation and allows a more precise automatic interpretation of mass spectra.