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CompTox Chemicals Dashboard Metadata Files for Integration with MetFrag

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posted on 15.07.2019 by EPA's National Center for Computational Toxicology

The integration of metadata files from the CompTox Chemicals Dashboard with the online version of the MetFrag in silico fragmenter has previously been discussed in the paper ““MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies” by McEachran et al. (link to https://doi.org/10.1186/s13321-018-0299-2). For local installations of MetFrag we have provided here downloadable versions of these metadata files.

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