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

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)

Bibliographic Details

Main Authors:	Huber, Florian, Ridder, Lars, Verhoeven, Stefan, Spaaks, Jurriaan H., Diblen, Faruk, Rogers, Simon, van der Hooft, Justin
Format:	Dataset biblioteca
Published:	Netherlands eScience Center
Subjects:	Life Science,
Online Access:	https://research.wur.nl/en/datasets/cleaned-and-pre-processed-msms-datset-build-from-all-positive-ion
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