Graph-based machine learning interprets and predicts diagnostic isomer-selective ion–molecule reactions in tandem mass spectrometry

Diagnostic ion–molecule reactions employed in tandem mass spectrometry experiments can frequently be used to differentiate between isomeric compounds unlike the popular collision-activated dissociation methodology. Selected neutral reagents, such as 2-methoxypropene (MOP), are introduced into an ion...

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Veröffentlicht in:Chem Sci
Hauptverfasser: Fine, Jonathan, Kuan-Yu Liu, Judy, Beck, Armen, Alzarieni, Kawthar Z., Ma, Xin, Boulos, Victoria M., Kenttämaa, Hilkka I., Chopra, Gaurav
Format: Artigo
Sprache:Inglês
Veröffentlicht: The Royal Society of Chemistry 2020
Schlagworte:
Chemistry
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8162943/
https://ncbi.nlm.nih.gov/pubmed/34094414
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc02530e
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