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“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one...

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Detalles Bibliográficos
Autores principales:	McEachran, Andrew D., Mansouri, Kamel, Grulke, Chris, Schymanski, Emma L., Ruttkies, Christoph, Williams, Antony J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2018
Materias:	Methodology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6117229/ https://www.ncbi.nlm.nih.gov/pubmed/30167882 http://dx.doi.org/10.1186/s13321-018-0299-2

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