Dataset Open Access

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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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.3978118", 
  "author": [
    {
      "family": "Huber, Florian"
    }, 
    {
      "family": "Ridder, Lars"
    }, 
    {
      "family": "Verhoeven, Stefan"
    }, 
    {
      "family": "Spaaks, Jurriaan H."
    }, 
    {
      "family": "Diblen, Faruk"
    }, 
    {
      "family": "Rogers, Simon"
    }, 
    {
      "family": "van der Hooft, Justin J.J."
    }
  ], 
  "issued": {
    "date-parts": [
      [
        2020, 
        8, 
        10
      ]
    ]
  }, 
  "abstract": "<p>Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11): <a href=\"https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json\">https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json</a></p>\n\n<p>The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks</p>\n\n<ul>\n\t<li>112,956 positive ionmode spectra</li>\n\t<li>metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem</li>\n\t<li>92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters)</li>\n</ul>\n\n<p>&nbsp;</p>\n\n<p>Was used for the main article on Spec2Vec --&gt; <a href=\"https://doi.org/10.1371/journal.pcbi.1008724\">https://doi.org/10.1371/journal.pcbi.1008724</a></p>", 
  "title": "Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS) - zip file", 
  "type": "dataset", 
  "id": "3978118"
}
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