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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Detalhes bibliográficos
Publicado no:Sci Data
Main Authors: McEachran, Andrew D., Balabin, Ilya, Cathey, Tommy, Transue, Thomas R., Al-Ghoul, Hussein, Grulke, Chris, Sobus, Jon R., Williams, Antony J.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2019
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Data Descriptor
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6677792/
https://ncbi.nlm.nih.gov/pubmed/31375670
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-019-0145-z
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