The METLIN small molecule dataset for machine learning-based retention time prediction

The use of machine learning for identifying small molecules through their retention time’s predictions has been challenging so far. Here the authors combine a large database of liquid chromatography retention time with a deep learning approach to enable accurate metabolites’s identification.

Bibliografiske detaljer

Principais autores:	Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak
Format:	Artigo
Sprog:	Inglês
Udgivet:	Nature Portfolio 2019-12-01
Serier:	Nature Communications
Online adgang:	https://doi.org/10.1038/s41467-019-13680-7
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