Content area

Abstract

We present ReDU (https://redu.ucsd.edu/), a system for metadata capture of public mass spectrometry-based metabolomics data, with validated controlled vocabularies. Systematic capture of knowledge enables the reanalysis of public data and/or co-analysis of one’s own data. ReDU enables multiple types of analyses, including finding chemicals and associated metadata, comparing the shared and different chemicals between groups of samples, and metadata-filtered, repository-scale molecular networking.

Repository-scale reanalysis of public mass spectrometry-based metabolomics data is facilitated by the Reanalysis of Data User (ReDU) interface, a system that uses consistent formatting and controlled vocabularies for metadata capture.

Details

Title
ReDU: a framework to find and reanalyze public mass spectrometry data
Author
Jarmusch, Alan K 1   VIAFID ORCID Logo  ; Wang Mingxun 1   VIAFID ORCID Logo  ; Aceves, Christine M 1 ; Advani, Rohit S 1   VIAFID ORCID Logo  ; Aguirre Shaden 1 ; Aksenov, Alexander A 1   VIAFID ORCID Logo  ; Gajender, Aleti 2 ; Aron, Allegra T 1 ; Bauermeister Anelize 3 ; Bolleddu Sanjana 1 ; Bouslimani Amina 1 ; Caraballo Rodriguez Andres Mauricio 1 ; Chaar Rama 1 ; Coras Roxana 4 ; Elijah, Emmanuel O 1 ; Ernst, Madeleine 5 ; Gauglitz, Julia M 1 ; Gentry, Emily C 1 ; Husband Makhai 1 ; Jarmusch Scott A 6 ; Jones, Kenneth L, II 1 ; Kamenik Zdenek 7   VIAFID ORCID Logo  ; Le Gouellec Audrey 8   VIAFID ORCID Logo  ; Lu, Aileen 1 ; McCall Laura-Isobel 9 ; McPhail, Kerry L 10   VIAFID ORCID Logo  ; Meehan, Michael J 1 ; Melnik, Alexey V 1 ; Menezes, Riya C 11 ; Montoya Giraldo Yessica Alejandra 12 ; Nguyen Ngoc Hung 1 ; Nothias Louis Felix 1   VIAFID ORCID Logo  ; Nothias-Esposito Mélissa 1 ; Morgan, Panitchpakdi 1 ; Petras, Daniel 13   VIAFID ORCID Logo  ; Quinn, Robert A 14   VIAFID ORCID Logo  ; Sikora, Nicole 1 ; van der Hooft Justin J J 15   VIAFID ORCID Logo  ; Vargas, Fernando 16 ; Vrbanac Alison 17 ; Weldon, Kelly C 18   VIAFID ORCID Logo  ; Knight, Rob 19   VIAFID ORCID Logo  ; Bandeira Nuno 20   VIAFID ORCID Logo  ; Dorrestein, Pieter C 21   VIAFID ORCID Logo 

 University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
 University of California, San Diego, Department of Psychiatry, Stein Clinical Research, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
 University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); Universidade de São Paulo, Institute of Biomedical Sciences, São Paulo, Brazil (GRID:grid.11899.38) (ISNI:0000 0004 1937 0722) 
 University of California, San Diego, Department of Medicine, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
 University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); Statens Serum Institut, Center for Newborn Screening, Department of Congenital Disorders, Copenhagen, Denmark (GRID:grid.6203.7) (ISNI:0000 0004 0417 4147) 
 University of Aberdeen, Marine Biodiscovery Centre, Department of Chemistry, Old Aberdeen, UK (GRID:grid.7107.1) (ISNI:0000 0004 1936 7291) 
 Czech Academy of Sciences, Institute of Microbiology, Videnska, Czech Republic (GRID:grid.418095.1) (ISNI:0000 0001 1015 3316) 
 Univ. Grenoble Alpes, CNRS, Grenoble INP, CHU Grenoble Alpes, TIMC-IMAG, Grenoble, France (GRID:grid.5676.2) (ISNI:0000000417654326) 
 University of Oklahoma, Department of Chemistry and Biochemistry, Department of Microbiology and Plant Biology, and Laboratories of Molecular Anthropology and Microbiome Research, Norman, USA (GRID:grid.266900.b) (ISNI:0000 0004 0447 0018) 
10  College of Pharmacy, Oregon State University, Department of Pharmaceutical Sciences, Corvallis, USA (GRID:grid.4391.f) (ISNI:0000 0001 2112 1969) 
11  Max Planck Institute for Chemical Ecology, Research Group Mass Spectrometry, Jena, Germany (GRID:grid.418160.a) (ISNI:0000 0004 0491 7131) 
12  Universidad EAFIT, Grupo de Investigación en Ciencias Biológicas y Bioprocesos (CIBIOP), Department of Biological Sciences, Medellín, Colombia (GRID:grid.448637.a) (ISNI:0000 0000 9989 4956) 
13  University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Scripps Institution of Oceanography, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
14  Michigan State University, Department of Biochemistry and Molecular Biology, Lansing, USA (GRID:grid.17088.36) (ISNI:0000 0001 2150 1785) 
15  University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); Wageningen University, Bioinformatics Group, Wageningen, the Netherlands (GRID:grid.4818.5) (ISNI:0000 0001 0791 5666) 
16  University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Division of Biological Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
17  University of California, San Diego, Department of Pediatrics, School of Medicine, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
18  University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Center for Microbiome Innovation, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
19  University of California, San Diego, Department of Pediatrics, School of Medicine, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Center for Microbiome Innovation, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Department of Computer Science and Engineering, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Department of Bioengineering, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
20  University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Center for Microbiome Innovation, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Department of Computer Science and Engineering, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
21  University of California, San Diego, Collaborative Mass Spectrometry Innovation Center, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Department of Pediatrics, School of Medicine, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242); University of California, San Diego, Center for Microbiome Innovation, La Jolla, USA (GRID:grid.266100.3) (ISNI:0000 0001 2107 4242) 
Pages
901-904
Publication year
2020
Publication date
Sep 2020
Publisher
Nature Publishing Group
ISSN
15487091
e-ISSN
15487105
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2439185121
Copyright
© The Author(s), under exclusive licence to Springer Nature America, Inc. 2020.