Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
Collision cross section (CCS) information can aid the annotation of unknown metabolites. Here, the authors optimize the machine-learning based prediction of metabolite CCS values and curate a 1.6 million compound CCS atlas, improving annotation accuracy and coverage for known and unknown metabolites...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2020-08-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-020-18171-8 |