Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships

Florian Huber; Lars Ridder; Stefan Verhoeven; Jurriaan H. Spaaks; Faruk Diblen; Simon Rogers; Justin J. J. van der Hooft

doi:10.1371/journal.pcbi.1008724

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Open Access

Peer-reviewed

Research Article

Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships

Florian Huber ,

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

* E-mail: f.huber@esciencecenter.nl (FH); justin.vanderhooft@wur.nl (JJJvdH)

Affiliation Netherlands eScience Center, Amsterdam, the Netherlands

https://orcid.org/0000-0002-3535-9406

⨯
Lars Ridder,

Roles Conceptualization, Project administration, Supervision, Validation, Writing – original draft, Writing – review & editing

Affiliation Netherlands eScience Center, Amsterdam, the Netherlands

https://orcid.org/0000-0002-7635-9533

⨯
Stefan Verhoeven,

Roles Software, Validation, Writing – review & editing

Affiliation Netherlands eScience Center, Amsterdam, the Netherlands

https://orcid.org/0000-0002-5821-2060

⨯
Jurriaan H. Spaaks,

Roles Software, Validation, Writing – review & editing

Affiliation Netherlands eScience Center, Amsterdam, the Netherlands

https://orcid.org/0000-0002-7064-4069

⨯
Faruk Diblen,

Roles Software, Validation, Writing – review & editing

Affiliation Netherlands eScience Center, Amsterdam, the Netherlands

https://orcid.org/0000-0002-0989-929X

⨯
Simon Rogers,

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

Affiliation School of Computing Science, University of Glasgow, Glasgow, United Kingdom

https://orcid.org/0000-0003-3578-4477

⨯
Justin J. J. van der Hooft

Roles Conceptualization, Data curation, Funding acquisition, Methodology, Project administration, Supervision, Validation, Writing – original draft, Writing – review & editing

* E-mail: f.huber@esciencecenter.nl (FH); justin.vanderhooft@wur.nl (JJJvdH)

Affiliation Bioinformatics Group, Wageningen University, Wageningen, the Netherlands

https://orcid.org/0000-0002-9340-5511

⨯

Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships

Florian Huber,
Lars Ridder,
Stefan Verhoeven,
Jurriaan H. Spaaks,
Faruk Diblen,
Simon Rogers,
Justin J. J. van der Hooft

Published: February 16, 2021
https://doi.org/10.1371/journal.pcbi.1008724

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Mass spectra
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