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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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Detalles Bibliográficos
Autores principales:	Fine, Jonathan, Kuan-Yu Liu, Judy, Beck, Armen, Alzarieni, Kawthar Z., Ma, Xin, Boulos, Victoria M., Kenttämaa, Hilkka I., Chopra, Gaurav
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162943/ https://www.ncbi.nlm.nih.gov/pubmed/34094414 http://dx.doi.org/10.1039/d0sc02530e

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