The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Identificador:  imarina:9285886

Handle: https://hdl.handle.net/20.500.11797/imarina9285886

Autors:  Taha, HM; Aalizadeh, R; Alygizakis, N; Antignac, JP; Arp, HPH; Bade, R; Baker, N; Belova, L; Bijlsma, L; Bolton, EE; Brack, W; Celma, A; Chen, WL; Cheng, TJ; Chirsir, P; Cirka, L; D'Agostino, LA; Feunang, YD; Dulio, V; Fischer, S; Gago-Ferrero, P; Galani, A; Geueke, B; Glowacka, N; Gluge, J; Groh, K; Grosse, S; Haglund, P; Hakkinen, PJ; Hale, SE; Hernandez, F; Janssen, EML; Jonkers, T; Kiefer, K; Kirchner, M; Koschorreck, J; Krauss, M; Krier, J; Lamoree, MH; Letzel, M; Letzel, T; Li, QL; Little, J; Liu, YN; Lunderberg, DM; Martin, JW; McEachran, AD; McLean, JA; Meier, C; Meijer, J; Menger, F; Merino, C; Muncke, J; Muschket, M; Neumann, M; Neveu, V; Ng, K; Oberacher, H; O'Brien, J; Oswald, P; Oswaldova, M; Picache, JA; Postigo, C; Ramirez, N; Reemtsma, T; Renaud, J; Rostkowski, P; Rudel, H; Salek, RM; Samanipour, S; Scheringer, M; Schliebner, I; Schulz, W; Schulze, T; Sengl, M; Shoemaker, BA; Sims, K; Singer, H; Singh, RR; Sumarah, M; Thiessen, PA; Thomas, KV; Torres, S; Trier, X; van Wezel, AP; Vermeulen, RCH; Vlaanderen, JJ; von der Ohe, PC; Wang, ZY; Williams, AJ; Willighagen, EL; Wishart, DS; Zhang, J; Thomaidis, NS; Hollender, J; Slobodnik, J; Schymanski, EL

Resum:
Background: The NORMAN Association (https://www.norman-.network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-.network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for "suspect screening" lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide.Results: The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per- and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the European REACH regulation (EC: 1272/2008), priority contaminants of emerging concern (CECs) and regulatory lists from NORMAN partners. Several lists focus on transformation products (TPs) and complex features detected in the environment with various levels of provenance and structural information. Each list is available for separate download. The merged, curated collection is also available as the NORMAN Substance Database (NORMAN SusDat). Both the NORMAN-SLE and NORMAN SusDat are integrated within the NORMAN Database System (NDS). The individual NORMAN-SLE lists receive digital object identifiers (DOIs) and traceable versioning via a Zenodo community (https:// zenodo.org/communities/norman-.sle), with a total of > 40,000 unique views, > 50,000 unique downloads and 40 citations (May 2022). NORMAN-SLE content is progressively integrated into large open chemical databases such as PubChem (https://pubchem.ncbi.nlm.nih.gov/) and the US EPA's CompTox Chemicals Dashboard (https://comptox. epa.gov/dashboard/), enabling further access to these lists, along with the additional functionality and calculated properties these resources offer. PubChem has also integrated significant annotation content from the NORMAN-SLE, including a classification browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=101).Conclusions: The NORMAN-SLE offers a specialized service for hosting suspect screening lists of relevance for the environmental community in an open, FAIR manner that allows integration with other major chemical resources. These efforts foster the exchange of information between scientists and regulators, supporting the paradigm shift to the "one substance, one assessment" approach. New submissions are welcome via the contacts provided on the NORMAN-SLE website (https://www.norman-.network.com/nds/SLE/).