Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS) - zip file

  • Florian Huber (Creator)
  • Lars Ridder (Creator)
  • Stefan Verhoeven (Creator)
  • Jurriaan H. Spaaks (Creator)
  • Faruk Diblen (Creator)
  • Simon Rogers (Creator)
  • Justin van der Hooft (Creator)



Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11):
The data was cleaned and pre-processed using notebooks provided here:
● 112,956 positive ionmode spectra
● metadata was cleaned and corrected using matchms ( and lookup routines using PubChem
● 92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters)
Date made available10 Aug 2020

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