Published in
Royal Society of Chemistry, Environmental Science: Processes & Impacts, 2023
DOI: 10.1039/d3em00181d
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Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures
Journal article published in 2023 by
Anjana Elapavalore 
,
Todor Kondić ,
Randolph R. Singh ,
Benjamin A. Shoemaker ,
Paul A. Thiessen ,
Jian Zhang ,
Evan E. Bolton ,
Emma L. Schymanski
,
Todor Kondić ,
Randolph R. Singh ,
Benjamin A. Shoemaker ,
Paul A. Thiessen ,
Jian Zhang ,
Evan E. Bolton ,
Emma L. Schymanski
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Abstract
Adding mass spectra from complex mixtures of chemicals relevant for exposomics to open spectral libraries such as MassBank and chemical databases like PubChem empowers identification efforts for non-target high resolution mass spectrometry workflows.