MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

• Youzhong Liu ,

  Roles Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  ¶‡ Authors contributed equally and should be considered co-first authors.

  Affiliations Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium, Biomedical Informatics Network Antwerpen (biomina), University of Antwerp, Antwerp, Belgium

  http://orcid.org/0000-0002-1449-3841

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• Aida Mrzic ,

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  ¶‡ Authors contributed equally and should be considered co-first authors.

  Affiliations Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium, Biomedical Informatics Network Antwerpen (biomina), University of Antwerp, Antwerp, Belgium

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• Pieter Meysman,

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – review & editing

  Affiliations Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium, Biomedical Informatics Network Antwerpen (biomina), University of Antwerp, Antwerp, Belgium

  http://orcid.org/0000-0001-5903-633X

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• Thomas De Vijlder,

  Roles Data curation, Validation, Writing – review & editing

  Affiliation Pharmaceutical Development & Manufacturing Sciences (PDMS), Janssen Research & Development, Beerse, Belgium

  http://orcid.org/0000-0002-8692-425X

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• Edwin P. Romijn,

  Roles Data curation, Validation, Writing – review & editing

  Affiliation Pharmaceutical Development & Manufacturing Sciences (PDMS), Janssen Research & Development, Beerse, Belgium

  http://orcid.org/0000-0002-1847-6272

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• Dirk Valkenborg,

  Roles Supervision, Writing – review & editing

  Affiliation Interuniversity Institute for Biostatistics and Statistical Bioinformatics, Hasselt University, Diepenbeek, Belgium

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• Wout Bittremieux,

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliations Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium, Biomedical Informatics Network Antwerpen (biomina), University of Antwerp, Antwerp, Belgium, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, United States of America

  http://orcid.org/0000-0002-3105-1359

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• Kris Laukens

  Roles Conceptualization, Funding acquisition, Investigation, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

  * E-mail: kris.laukens@uantwerpen.be

  Affiliations Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium, Biomedical Informatics Network Antwerpen (biomina), University of Antwerp, Antwerp, Belgium

  http://orcid.org/0000-0002-8217-2564

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