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Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Confident identification of unknown chemicals in high resolution mass spectrometry (HRMS) screening studies requires cohesive workflows and complementary data, tools, and software. Chemistry databases, screening libraries, and chemical metadata have become fixtures in identification workflows. To in...

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Detalles Bibliográficos
Autores principales:	McEachran, Andrew D., Balabin, Ilya, Cathey, Tommy, Transue, Thomas R., Al-Ghoul, Hussein, Grulke, Chris, Sobus, Jon R., Williams, Antony J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2019
Materias:	Data Descriptor
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6677792/ https://www.ncbi.nlm.nih.gov/pubmed/31375670 http://dx.doi.org/10.1038/s41597-019-0145-z

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