Published March 6, 2026
| Version v13
Dataset
Open
FragHub: OMSL output results -March 2026
Authors/Creators
-
1.
Laboratoire de Recherche en Sciences Végétales
-
2.
MetaboHUB
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3.
Université Toulouse III - Paul Sabatier
- 4. Université Toulouse 3 - Paul Sabatier
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5.
Université Clermont Auvergne
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6.
Institut National de Recherche pour l'Agriculture, l'Alimentation et l'Environnement
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7.
Toxalim Research Centre in Food Toxicology
- 8. Université Clermont Auvergne, INRAE, UNH, Plateforme d'Exploration du Métabolisme, MetaboHUB Clermont
- 9. Oniris, INRAE, LABERCA, 44300 Nantes, France
Description
FragHub 1.4.2 integration results
input OMSL:
Database integration workflow:
- Deduplicate spectra (splash keys)
- apply default filters (all but entropy)
- normalize metadata
- add chemical ontology
Output results available in .csv .json and .msp (experimental MS2 only)
- Spectra NEG experimental: 610800
- unique INCHIKEY: 146651
- Spectra POS experimental: 1480786
- unique INCHIKEY: 236045
unique INCHIKEY2D experimental: 302616
For in silico, please refer to the previous version.
The .sirius fraghub version is also available to be directly imported into Sirius-CSI.
Files
fraghubSirius.zip
Files
(12.2 GB)
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md5:76948062f46bfb9183b7ce6db7dfcdd1
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md5:27c8feeac6d361f8b76ec1eb717ffbe6
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md5:e22f83b81be4d0ce13d7e7df15779fef
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776.7 MB | Preview Download |
Additional details
Related works
- Is published in
- Publication: 10.1021/acs.analchem.4c02219 (DOI)
Funding
- Agence Nationale de la Recherche
- MetaboHub 11-INBS-0010
Software
- Repository URL
- https://github.com/eMetaboHUB/FragHub
- Programming language
- Python
- Development Status
- Active