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IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra

Abstract The majority of tandem mass spectrometry (MS/MS) spectra in untargeted metabolomics and exposomics studies lack any annotation. Our deep learning framework, Integrated Data Science Laboratory for Metabolomics and Exposomics—Mass INTerpreter (IDSL_MINT) can translate MS/MS spectra into molec...

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Principais autores: Sadjad Fakouri Baygi, Dinesh Kumar Barupal
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2024-01-01
Serier:Journal of Cheminformatics
Fag:
Mass spectrometry
Metabolomics
Lipidomics
LipidMaps
Transformer
Molecular fingerprint descriptor
Online adgang:https://doi.org/10.1186/s13321-024-00804-5
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