Case study data MS2Deepscore 2.0
Authors/Creators
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1.
Imperial College London
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2.
Wageningen University & Research
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3.
Helmholtz Munich
Description
The case study data accompanying the paper: Bridging polarities in metabolomics: Cross-ion mode chemical similarity prediction between tandem mass spectra. The data collection for the Urine and Blood plasma was done by the National Phenome Centre and the data was processed by Elena Chekmeneva. The Rumex sanguineus case study data was collected by Valentina Ramundi.
If you use this data please cite:
The MS2Deepscore 2.0 paper: Bridging polarities in metabolomics: Cross-ion mode chemical similarity prediction between tandem mass spectra.
If you use the Blood plasma or Urine case study please cite the following:
https://doi.org/10.1021/acs.analchem.1c04378
If you use the Rumex case study results please cite:
Ramundi V, Zdouc MM, Donati E, van der Hooft JJJ, Cimini S, Righetti L. Non-targeted metabolomics-based molecular networking enables the chemical characterization of Rumex sanguineus, a wild edible plant. Metabolomics. 2025 Jan 24;21(1):19. doi: 10.1007/s11306-024-02210-2. PMID: 39853612; PMCID: PMC11761831.