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ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
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Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS)

Research datakeyboard_double_arrow_right Dataset 10 Aug 2020Publisher:Zenodo
Authors: Huber, Florian;

doi: 10.5281/zenodo.3978071 , 10.5281/zenodo.3978072

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

Abstract

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 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)

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