Bridging polarities in metabolomics: Cross-ionization mode chemical similarity prediction between tandem mass spectra

Niek F. de Jonge; Elena Chekmeneva; Robin Schmid; David Joas; Lem-Joe Truong; Justin J.J. van der Hooft; Florian Huber

doi:10.1101/2024.03.25.586580

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Bridging polarities in metabolomics: Cross-ionization mode chemical similarity prediction between tandem mass spectra

View ORCID ProfileNiek F. de Jonge, View ORCID ProfileElena Chekmeneva, View ORCID ProfileRobin Schmid, David Joas, Lem-Joe Truong, View ORCID ProfileJustin J.J. van der Hooft, View ORCID ProfileFlorian Huber

doi: https://doi.org/10.1101/2024.03.25.586580

Niek F. de Jonge

1Bioinformatics Group, Wageningen University & Research, 6708 PB, Wageningen, the Netherlands

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For correspondence: [email protected]

Elena Chekmeneva

2The National Phenome Centre, Section of Bioanalytical Chemistry, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Faculty of Medicine, Imperial College London, Hammersmith Hospital Campus, London, W12 0NN, United Kingdom

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Robin Schmid

3Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czechia

4mzio GmbH, Bremen, Germany

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David Joas

5Centre for Digitalisation and Digitality (ZDD), University of Applied Sciences Düsseldorf, Düsseldorf, Germany

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Lem-Joe Truong

5Centre for Digitalisation and Digitality (ZDD), University of Applied Sciences Düsseldorf, Düsseldorf, Germany

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Justin J.J. van der Hooft

1Bioinformatics Group, Wageningen University & Research, 6708 PB, Wageningen, the Netherlands

6Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg, 2006, South Africa

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Florian Huber

5Centre for Digitalisation and Digitality (ZDD), University of Applied Sciences Düsseldorf, Düsseldorf, Germany

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Bridging polarities in metabolomics: Cross-ionization mode chemical similarity prediction between tandem mass spectra

Niek F. de Jonge, Elena Chekmeneva, Robin Schmid, David Joas, Lem-Joe Truong, Justin J.J. van der Hooft, Florian Huber

bioRxiv 2024.03.25.586580; doi: https://doi.org/10.1101/2024.03.25.586580

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Bridging polarities in metabolomics: Cross-ionization mode chemical similarity prediction between tandem mass spectra

Niek F. de Jonge, Elena Chekmeneva, Robin Schmid, David Joas, Lem-Joe Truong, Justin J.J. van der Hooft, Florian Huber

bioRxiv 2024.03.25.586580; doi: https://doi.org/10.1101/2024.03.25.586580

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