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Description
The list, compiled from multiple sources as of July 2021, is a suspect screening list for pesticides potentially relevant to Luxembourg and surrounding regions. It was created to enable efficient screening of environmental data using background knowledge on chemical structures and classifications. The dataset includes MS_READY SMILES for mass spectral screening and parent forms for structural mapping, sourced from the EU Pesticides Database, PPDB, BPDB, ASTA, and SWISSPEST16.
Use Cases
Suspect screening in non-target analysis based on MS_READY SMILES for mass spectral matching.
Mapping chemical regulatory status using classification and authorization data from EU and Luxembourg sources.
Structural similarity searching and batch processing using PubChem CIDs and InChI keys generated from SMILES.
Prioritizing environmental monitoring targets for pesticides authorized or of potential concern in Luxembourg.
Compiled from multiple authoritative sources including the EU Pesticides Database and the Pesticide Properties Database (PPDB).
Has a persistent DOI (10.5281/zenodo.3862688) and is part of the NORMAN Suspect List Exchange, indicating community curation.
Limitations
Key metadata such as row count, column names, and exact size are unknown across all platform entries.
The most recent update mentioned is July 2021, so the list's alignment with current regulations is uncertain.
The presence of a pesticide on the list indicates potential relevance but not confirmed detection, which requires careful interpretation.
Provenance
Source
NORMAN Suspect List Exchange (list S69 LUXPEST), compiled by Jessy Krier from the University of Luxembourg.
Collection Method
Compilation from multiple public databases; structure mapping via CompTox Batch Search and PubChem; InChI generation from SMILES via OpenBabel.
Freshness
Last mentioned update was on 29/7/2021.
Geography
Luxembourg and surrounding regions.
License is listed as 'Open Access (green)'. The dataset is explicitly a screening list; the presence of a compound does not imply it has been detected in Luxembourg.