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The METLIN small molecule dataset for machine learning-based retention time prediction
Machine learning has been extensively applied in small molecule analysis to predict a wide range of molecular properties and processes including mass spectrometry fragmentation or chromatographic retention time. However, current approaches for retention time prediction lack sufficient accuracy due t...
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| 出版年: | Nat Commun |
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| 主要な著者: | , , , , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Nature Publishing Group UK
2019
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6925099/ https://ncbi.nlm.nih.gov/pubmed/31862874 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-019-13680-7 |
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