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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Опубликовано в: :Nat Commun
Главные авторы: Domingo-Almenara, Xavier, Guijas, Carlos, Billings, Elizabeth, Montenegro-Burke, J. Rafael, Uritboonthai, Winnie, Aisporna, Aries E., Chen, Emily, Benton, H. Paul, Siuzdak, Gary
Формат: Artigo
Язык:Inglês
Опубликовано: Nature Publishing Group UK 2019
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Article
Online-ссылка: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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