research data . Dataset . Under curation

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

Huber, Florian; Ridder, Lars; Verhoeven, Stefan; Spaaks, Jurriaan H.; Diblen, Faruk; Rogers, Simon; van der Hooft, Justin J.J.;
Open Access
  • Publisher: Zenodo
Abstract
Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11): https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks 112,956 positive ionmode spectra metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem 92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters) Was used for the main article on Spec2Vec --> https://doi.org/10.1371/journal.pcbi.1008724
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