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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.


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  <dc:creator>Huber, Florian</dc:creator>
  <dc:creator>Ridder, Lars</dc:creator>
  <dc:creator>Verhoeven, Stefan</dc:creator>
  <dc:creator>Spaaks, Jurriaan H.</dc:creator>
  <dc:creator>Diblen, Faruk</dc:creator>
  <dc:creator>Rogers, Simon</dc:creator>
  <dc:creator>van der Hooft, Justin J.J.</dc:creator>
  <dc:date>2020-08-10</dc:date>
  <dc:description>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 --&gt; https://doi.org/10.1371/journal.pcbi.1008724</dc:description>
  <dc:identifier>https://zenodo.org/record/3978118</dc:identifier>
  <dc:identifier>10.5281/zenodo.3978118</dc:identifier>
  <dc:identifier>oai:zenodo.org:3978118</dc:identifier>
  <dc:relation>doi:10.1371/journal.pcbi.1008724</dc:relation>
  <dc:relation>doi:10.5281/zenodo.3978117</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>mass spectrometry, MS/MS data</dc:subject>
  <dc:title>Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS) - zip file</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>
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