%0 Generic %A Toxicology, EPA's National Center for Computational %D 2019 %T CompTox Chemicals Dashboard Metadata Files for Integration with MetFrag %U https://epa.figshare.com/articles/dataset/CompTox_Chemicals_Dashboard_Metadata_Files_for_Integration_with_MetFrag/7525199 %R 10.23645/epacomptox.7525199.v2 %2 https://gaftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/MetFrag_metadata_files/CompTox_17March2019_SelectMetaData.csv %K NCCT %K National Center for Computational Toxicology %K CompTox Chemicals Dashboard %K Chemistry Data %K MS-Ready %K Non-Targeted Analysis %K Toxicology %X

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.

%I The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure