Chemical characteristics vectors map the chemical space of natural biomes from untargeted mass spectrometry data

Chemical characteristics vectors map the chemical space of natural biomes from untargeted mass spectrometry data

Abstract Untargeted metabolomics can comprehensively map the chemical space of a biome, but is limited by low annotation rates (< 10%). We used chemical characteristics vectors, consisting of molecular fingerprints or chemical compound classes, predicted from mass spectrometry data, to characteri...

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Bibliographic Details
Main Authors: Pilleriin Peets, Aristeidis Litos, Kai Dührkop, Daniel R. Garza, Justin J. J. van der Hooft, Sebastian Böcker, Bas E. Dutilh
Format: Article
Language:English
Published: BMC 2025-05-01
Series:Journal of Cheminformatics
Subjects:
Untargeted metabolomics
Nontargeted screening
Mass spectrometry
Bioinformatics
Cheminformatics
Earth microbiome
Online Access:https://doi.org/10.1186/s13321-025-01031-2
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https://doi.org/10.1186/s13321-025-01031-2

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