CompTox Wastewater Metadata: Suspect Chemical Lists for MetFrag
by Emma Schymanski / University of Luxembourg
Available on 1 platform
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Description
The dataset is a large CSV file derived from the U.S. EPA's CompTox Chemistry Dashboard, specifically the 'SelectMetaData' file from the 7 March 2019 release. It contains chemical metadata for use as a local database in the MetFrag software, which aids in the identification of unknown compounds from mass spectrometry data. The file is enhanced with binary flags and scored indicators for chemicals of concern in wastewater, sourced from multiple suspect lists including those for antibiotics, pharmaceuticals, PFAS, and substances regulated under REACH.
Use Cases
Prioritizing unknown chemical features in mass spectrometry data based on presence in suspect lists like ITNANTIBIOTIC or PFASMASTER.
Scoring potential environmental hazards using KEMI-derived metrics such as KEMIMARKET_HAZ or KEMIWW_WDUIndex.
Filtering chemical databases for compounds relevant to regulatory frameworks like REACH2017.
Supporting command-line workflows in MetFrag for large-scale, automated compound identification.
Strengths
Integrates data from multiple authoritative sources, including the U.S. EPA CompTox Dashboard and suspect lists from NORMAN-SLE.
Provides specific binary and scored annotations for chemicals across several high-interest categories (e.g., antibiotics, PFAS, pharmaceuticals).
Designed for integration with the widely-used MetFrag software for mass spectral fragmentation.
Limitations
Key metadata such as row count, column details, and exact file size are unknown across all sources.
The dataset is based on a specific release from March 2019, which may not reflect the most current chemical information.
The file is described as too large for web upload, which may pose accessibility challenges for some users.
Provenance
Source
U.S. EPA CompTox Chemistry Dashboard (ftp://newftp.epa.gov/COMPTOX/)
Collection Method
Derived from the 'SelectMetaData' CompTox MetFrag file, enhanced with wastewater-specific suspect list annotations.
Time Range
Snapshot from 7 March 2019.
Freshness
2019-03-07
The file is intended for the command-line version of MetFrag and is explicitly noted as being too large for the web interface. The license is indicated as 'Open Access (green)'.