XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules

Xavier Domingo-Almenara; J Rafael Montenegro-Burke; Julijana Ivanisevic; Aurelien Thomas; Jonathan Sidibé; Tony Teav; Carlos Guijas; Aries E Aisporna; Duane Rinehart; Linh Hoang; Anders Nordström; María Gómez-Romero; Luke Whiley; Matthew R Lewis; Jeremy K Nicholson; H Paul Benton; Gary Siuzdak

doi:10.1038/s41592-018-0110-3

XCMS-MRM and METLIN-MRM: a cloud library and public resource for targeted analysis of small molecules

Nat Methods. 2018 Sep;15(9):681-684. doi: 10.1038/s41592-018-0110-3. Epub 2018 Aug 27.

Authors

Xavier Domingo-Almenara¹, J Rafael Montenegro-Burke¹, Julijana Ivanisevic², Aurelien Thomas^{3

4}, Jonathan Sidibé^{3

4}, Tony Teav², Carlos Guijas¹, Aries E Aisporna¹, Duane Rinehart¹, Linh Hoang¹, Anders Nordström⁵, María Gómez-Romero⁶, Luke Whiley⁶, Matthew R Lewis⁶, Jeremy K Nicholson⁶, H Paul Benton⁷, Gary Siuzdak^{8

9}

Affiliations

¹ Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA.
² Metabolomics Unit, Faculty of Biology and Medicine, University of Lausanne, Lausanne, Switzerland.
³ Unit of Toxicology, CURML, Lausanne University Hospital, Geneva University Hospitals, Lausanne, Switzerland.
⁴ Faculty of Biology and Medicine, University of Lausanne, Lausanne, Switzerland.
⁵ Department of Molecular Biology, Umeå University, Umeå, Sweden.
⁶ The MRC-NIHR National Phenome Centre and Imperial BRC Clinical Phenotyping Centre, Department of Surgery and Cancer, Imperial College London, London, UK.
⁷ Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA. hpbenton@scripps.edu.
⁸ Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA. siuzdak@scripps.edu.
⁹ Department of Molecular and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA. siuzdak@scripps.edu.

Abstract

We report XCMS-MRM and METLIN-MRM ( http://xcmsonline-mrm.scripps.edu/ and http://metlin.scripps.edu/ ), a cloud-based data-analysis platform and a public multiple-reaction monitoring (MRM) transition repository for small-molecule quantitative tandem mass spectrometry. This platform provides MRM transitions for more than 15,500 molecules and facilitates data sharing across different instruments and laboratories.

Publication types

Research Support, N.I.H., Extramural
Research Support, Non-U.S. Gov't

MeSH terms

Chromatography, Liquid / methods
Cloud Computing*
Computational Biology
Metabolomics
Small Molecule Libraries / chemistry*
Tandem Mass Spectrometry

Substances

Small Molecule Libraries

Abstract

Publication types

MeSH terms

Substances

Grants and funding