File(s) stored somewhere else
Please note: Linked content is NOT stored on The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure and we can't guarantee its availability, quality, security or accept any liability.
CompTox Chemicals Dashboard Metadata Files for Integration with MetFrag
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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.