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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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{
  "description": "<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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Netherlands eScience Center", 
      "@id": "https://orcid.org/0000-0002-3535-9406", 
      "@type": "Person", 
      "name": "Huber, Florian"
    }, 
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Ridder, Lars"
    }, 
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Verhoeven, Stefan"
    }, 
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Spaaks, Jurriaan H."
    }, 
    {
      "affiliation": "Netherlands eScience Center", 
      "@type": "Person", 
      "name": "Diblen, Faruk"
    }, 
    {
      "affiliation": "University of Glascow", 
      "@type": "Person", 
      "name": "Rogers, Simon"
    }, 
    {
      "affiliation": "Wageningen University", 
      "@type": "Person", 
      "name": "van der Hooft, Justin J.J."
    }
  ], 
  "url": "https://zenodo.org/record/3978118", 
  "datePublished": "2020-08-10", 
  "isPartOf": [
    {
      "@id": "https://doi.org/10.1371/journal.pcbi.1008724", 
      "@type": "ScholarlyArticle"
    }
  ], 
  "keywords": [
    "mass spectrometry, MS/MS data"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/82a56567-cf92-4d61-9303-f8c2142164dd/gnps_positive_ionmode_cleaned_by_matchms_and_lookups.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.3978118", 
  "@id": "https://doi.org/10.5281/zenodo.3978118", 
  "@type": "Dataset", 
  "name": "Cleaned and pre-processed MS/MS datset (build from all positive ionmode spectra in GNPS) - zip file"
}
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