Curating Suspect Lists for International Non-target Screening Efforts.ppt
The NORMAN Network (www.norman-network.com) is a unique network
of reference laboratories, research centres and related organisations for
monitoring of emerging environmental substances, through European and across
the world. Key activities of the network include prioritization of emerging
substances and non-target screening. A recent collaborative trial revealed that
suspect screening (using specific lists of chemicals to find “known unknowns”)
was a very common and efficient way to expedite non-target screening
(Schymanski et al. 2015, DOI: 10.1007/s00216-015-8681-7).
As a result, the NORMAN Suspect Exchange was founded (http://www.norman-network.com/?q=node/236)
and members were encouraged to submit their suspect lists. To date 20 lists of
highly varying substance numbers (between 52 and 30,418), quality and
information content have been uploaded, including valuable information
previously unavailable to the public. All preparation and curation was done
within the network using open access cheminformatics toolkits. Additionally, members
expressed a desire for one merged list (“SusDat”). However, as a small network
with very limited resources (member contributions only), the burden of curating
and merging these lists into a high quality, curated dataset went beyond the
capacity and expertise of the network. In 2017 the NORMAN Suspect Exchange and US
EPA CompTox Chemistry Dashboard (https://comptox.epa.gov/)
pooled resources in curating and uploading these lists to the Dashboard (https://comptox.epa.gov/dashboard/chemical_lists).
This talk will cover the curation and annotation of the lists with unique identifiers
(known as DTXSIDs), plus the advantages and drawbacks of these for NORMAN (e.g.
creating a registration/resource inter-dependence). It will cover the use of
“MS-ready structure forms” with chemical substances provided in the form
observed by the mass spectrometer (e.g. desalted, as separate components of
mixtures) and how these efforts will support other NORMAN activities. Finally, limitations
of existing cheminformatics approaches and future ideas for extending this work
will be covered. Note: This
abstract does not reflect US EPA policy.