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Abstract
Tandem mass spectrometry based structural elucidation is currently hampered by our limited understanding of fragmentation chemistry. Here we present the Universal Fragmentation Model (UFM) that is based on gas-phase ion chemistry and modelling and is capable of predicting high-quality fragmentation pathways, structures and energetics for general molecules. We demonstrate that UFM can interpret fragmentation chemistries dominated by complex rearrangements.
Supplementary materials
Title
Universal Fragmentation Model for Tandem Mass Spectrometry Based Molecular Structural Elucidation
Description
General Supporting Information
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