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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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    <subfield code="a">&lt;p&gt;Large MS/MS dataset build from data that was obtained from GNPS (accessed on 2020-05-11): &lt;a href="https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json"&gt;https://gnps-external.ucsd.edu/gnpslibrary/ALL_GNPS.json&lt;/a&gt;&lt;/p&gt;

&lt;p&gt;The data was cleaned and pre-processed using notebooks provided here: https://github.com/iomega/spec2vec_gnps_data_analysis/tree/master/notebooks&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;112,956 positive ionmode spectra&lt;/li&gt;
	&lt;li&gt;metadata was cleaned and corrected using matchms (https://github.com/matchms/matchms) and lookup routines using PubChem&lt;/li&gt;
	&lt;li&gt;92,954 of the spectra have Smiles and InchiKey (13717 unique InchiKey in first 14 characters)&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;&amp;nbsp;&lt;/p&gt;

&lt;p&gt;Was used for the main article on Spec2Vec --&amp;gt; &lt;a href="https://doi.org/10.1371/journal.pcbi.1008724"&gt;https://doi.org/10.1371/journal.pcbi.1008724&lt;/a&gt;&lt;/p&gt;</subfield>
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