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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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01031-2 |
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