MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra

The ‘inverse problem’ of mass spectrometric molecular identification (‘given a mass spectrum, calculate/predict the 2D structure of the molecule whence it came’) is largely unsolved, and is especially acute in metabolomics where many small molecules remain unidentified. This is largely because the n...

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Detalles Bibliográficos
Autores principales: Shrivastava, Aditya Divyakant, Swainston, Neil, Samanta, Soumitra, Roberts, Ivayla, Wright Muelas, Marina, Kell, Douglas B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8699281/
https://www.ncbi.nlm.nih.gov/pubmed/34944436
http://dx.doi.org/10.3390/biom11121793

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8699281/
https://www.ncbi.nlm.nih.gov/pubmed/34944436
http://dx.doi.org/10.3390/biom11121793

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