XCMS-METLIN: data-driven metabolite, lipid, and chemical analysis

Authors: Martin Giera, Aries Aisporna, Winnie Uritboonthai, Linh Hoang, Rico J E Derks, Kara M Joseph, Erin S Baker, Gary Siuzdak

Source: Molecular Systems Biology, Vol 20, Iss 11, Pp 1153-1155 (2024)

Subject Terms: Biology (General), QH301-705.5, Medicine (General), R5-920

File Description: electronic resource

Relation: https://doaj.org/toc/1744-4292

Access URL: https://doaj.org/article/16f66ba6666d4a4bb46ef692efafda5f

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

Authors: Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak

Source: Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)

Subject Terms: Science

File Description: electronic resource

Relation: https://doaj.org/toc/2041-1723

Access URL: https://doaj.org/article/5d98ceacccd144fe87ea451c880b8095