Insights into predicting small molecule retention times in liquid chromatography using deep learning
Abstract In untargeted metabolomics, structures of small molecules are annotated using liquid chromatography-mass spectrometry by leveraging information from the molecular retention time (RT) in the chromatogram and m/z (formerly called ''mass-to-charge ratio'') in the mass spect...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2024-10-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-024-00905-1 |