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

Autor: Giera M; Leiden University Medical Center, Center for Proteomics and Metabolomics, Albinusdreef 2, 2333ZA, Leiden, Netherlands. M.A.Giera@lumc.nl.; The Novo Nordisk Foundation Center for Stem Cell Medicine (reNEW), Leiden University Medical Center, Leiden, the Netherlands. M.A.Giera@lumc.nl., Aisporna A; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, 92037, USA., Uritboonthai W; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, 92037, USA., Hoang L; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, 92037, USA., Derks RJE; Leiden University Medical Center, Center for Proteomics and Metabolomics, Albinusdreef 2, 2333ZA, Leiden, Netherlands., Joseph KM; Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, NC, 27599, USA., Baker ES; Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, NC, 27599, USA., Siuzdak G; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, 92037, USA. siuzdak@scripps.edu.; Department of Chemistry, Molecular & Computational Biology Scripps Research, La Jolla, CA, 92037, USA. siuzdak@scripps.edu.

Publikováno v: Molecular systems biology [Mol Syst Biol] 2024 Nov; Vol. 20 (11), pp. 1153-1155. Date of Electronic Publication: 2024 Sep 19.

Publisher Correction: METLIN-CCS Lipid Database: An authentic standards resource for lipid classification and identification.

Autor: Baker ES; Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, NC, USA. erinmsb@unc.edu., Uritboonthai W; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, USA., Aisporna A; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, USA., Hoang C; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, USA., Heyman HM; Bruker Daltonics, Bruker Scientific LLC, Billerica, MA, USA.; Metabolon Inc., 617 Davis Drive. Suite 100, Morrisville, NC, USA., Connell L; Avanti Polar Lipids (part of Croda International), Alabaster, AL, USA., Olivier-Jimenez D; Leiden University Medical Center, Center for Proteomics and Metabolomics, Leiden, The Netherlands.; The Novo Nordisk Foundation Center for Stem Cell Medicine (reNEW), Leiden University Medical Center, Leiden, The Netherlands., Giera M; Leiden University Medical Center, Center for Proteomics and Metabolomics, Leiden, The Netherlands.; The Novo Nordisk Foundation Center for Stem Cell Medicine (reNEW), Leiden University Medical Center, Leiden, The Netherlands., Siuzdak G; Scripps Center of Metabolomics and Mass Spectrometry, La Jolla, CA, USA. siuzdak@scripps.edu.; Department of Chemistry, Molecular and Computational Biology Scripps Research Institute, La Jolla, CA, USA. siuzdak@scripps.edu.

Publikováno v: Nature metabolism [Nat Metab] 2024 Jul; Vol. 6 (7), pp. 1418.

Tandem Mass Spectrometry across Platforms.

Autor: Hoang C; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States., Uritboonthai W; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States., Hoang L; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States., Billings EM; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States., Aisporna A; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States., Nia FA; Department of Integrative Structural and Computational Biology, Department of Chemistry, The Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, California 92037, United States., Derks RJE; Center for Proteomics and Metabolomics, Leiden University Medical Center, Albinusdreef 2, Leiden 2333ZA, Netherlands., Williamson JR; Department of Integrative Structural and Computational Biology, Department of Chemistry, The Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, California 92037, United States., Giera M; Center for Proteomics and Metabolomics, Leiden University Medical Center, Albinusdreef 2, Leiden 2333ZA, Netherlands.; The Novo Nordisk Foundation Center for Stem Cell Medicine (reNEW), Leiden University Medical Center, Leiden 2333ZA, The Netherlands., Siuzdak G; Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States.; Departments of Chemistry, Molecular, and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States.

Publikováno v: Analytical chemistry [Anal Chem] 2024 Apr 09; Vol. 96 (14), pp. 5478-5488. Date of Electronic Publication: 2024 Mar 26.

Insights into predicting small molecule retention times in liquid chromatography using deep learning.

Autor: Liu, Yuting¹ (AUTHOR), Yoshizawa, Akiyasu C.¹ (AUTHOR), Ling, Yiwei¹ (AUTHOR), Okuda, Shujiro¹ (AUTHOR) okd@med.niigata-u.ac.jp

Publikováno v: Journal of Cheminformatics. 10/7/2024, Vol. 16 Issue 1, p1-19. 19p.

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

Autor: Domingo-Almenara X; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA. xavier.domingoa@eurecat.org.; Centre for Omic Sciences, EURECAT - Technology Centre of Catalonia & Rovira i Virgili University joint unit, Reus, Catalonia, Spain. xavier.domingoa@eurecat.org., Guijas C; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Billings E; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Montenegro-Burke JR; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Uritboonthai W; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Aisporna AE; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Chen E; California Institute for Biomedical Research (Calibr), The Scripps Research Institute, La Jolla, CA, USA., Benton HP; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA., Siuzdak G; Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA. siuzdak@scripps.edu.; Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA. siuzdak@scripps.edu.

Publikováno v: Nature communications [Nat Commun] 2019 Dec 20; Vol. 10 (1), pp. 5811. Date of Electronic Publication: 2019 Dec 20.