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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Publicat a:Sci Data
Autors principals: McEachran, Andrew D., Balabin, Ilya, Cathey, Tommy, Transue, Thomas R., Al-Ghoul, Hussein, Grulke, Chris, Sobus, Jon R., Williams, Antony J.
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2019
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Accés en línia: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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