FragHub: OMSL output results -March 2026

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Authors

Axel Dablanc · Laboratoire de Recherche en Sciences Végétales

Solweig Hennechart · Université Toulouse III - Paul Sabatier

Guillaume Cabanac · Université Toulouse III - Paul Sabatier

Nils Paulhe · Université Clermont Auvergne

Lyan Bernard · Université Clermont Auvergne

Emilien L. Jamin · Toxicologie Alimentaire

Franck Giacomoni

Abstract

FragHub 1.4.2 integration results input OMSL: MSnlib GNPS2 ISDB systemomicslab MoNA MassBank Metaboanalyst 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.

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Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.18888110

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FragHub: OMSL output results -March 2026

Authors

Abstract

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Publication Details