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...

Descripción completa

Detalles Bibliográficos
Autores principales: Domingo-Almenara, Xavier, Guijas, Carlos, Billings, Elizabeth, Montenegro-Burke, J. Rafael, Uritboonthai, Winnie, Aisporna, Aries E., Chen, Emily, Benton, H. Paul, Siuzdak, Gary
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6925099/
https://www.ncbi.nlm.nih.gov/pubmed/31862874
http://dx.doi.org/10.1038/s41467-019-13680-7

Ejemplares similares

Ejemplares similares