SIMILE enables alignment of tandem mass spectra with statistical significance

Daniel G. C. Treen; Mingxun Wang; Shipei Xing; Katherine B. Louie; Tao Huan; Pieter C. Dorrestein; Trent R. Northen; Benjamin P. Bowen

doi:10.1038/s41467-022-30118-9

Nature Communications (May 2022)

SIMILE enables alignment of tandem mass spectra with statistical significance

Daniel G. C. Treen,
Mingxun Wang,
Shipei Xing,
Katherine B. Louie,
Tao Huan,
Pieter C. Dorrestein,
Trent R. Northen,
Benjamin P. Bowen

Affiliations

Daniel G. C. Treen: Environmental Genomics and Systems Biology Division & The Joint Genome Institute Lawrence Berkeley National Laboratory
Mingxun Wang: Collaborative Mass Spectrometry Innovation Center, Skagss school of Pharmacy and Pharmaceutical Sciences, Departments of Pharmacology and Pediatrics, University of California, San Diego
Shipei Xing: Department of Chemistry, Faculty of Science, University of British Columbia
Katherine B. Louie: Environmental Genomics and Systems Biology Division & The Joint Genome Institute Lawrence Berkeley National Laboratory
Tao Huan: Department of Chemistry, Faculty of Science, University of British Columbia
Pieter C. Dorrestein: Collaborative Mass Spectrometry Innovation Center, Skagss school of Pharmacy and Pharmaceutical Sciences, Departments of Pharmacology and Pediatrics, University of California, San Diego
Trent R. Northen: Environmental Genomics and Systems Biology Division & The Joint Genome Institute Lawrence Berkeley National Laboratory
Benjamin P. Bowen: Environmental Genomics and Systems Biology Division & The Joint Genome Institute Lawrence Berkeley National Laboratory

DOI: https://doi.org/10.1038/s41467-022-30118-9
Journal volume & issue: Vol. 13, no. 1
pp. 1 – 10

Abstract

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Interrelating metabolites by their fragmentation spectra is central to metabolomics. Here the authors align fragmentation spectra with both statistical significance and allowance for multiple chemical differences using Significant Interrelation of MS/MS Ions via Laplacian Embedding (SIMILE).

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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