NORMAN_SLE_classification.txt 39.9 KB
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InChIKeyFile	TreeTitle	ToolTip	TopicKeywords	DetailedAnnotations	Priority	Note
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https://zenodo.org/record/4249026/files/SusDat_InChIKeys_20200618.txt	S00 | SUSDAT | Merged NORMAN Suspect List: SusDat	"A merged list of >100,000 structures from the NORMAN Network Suspect List Exchange, available from https://www.norman-network.com/nds/susdat/. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Hazard and Exposure values provided by Stellan Fischer, KEMI. Dataset DOI:10.5281/zenodo.2664077"	Pred|Expt	yes	med	High profile list but challenging; summarized collection of all others
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https://zenodo.org/record/3247682/files/MassBankEU_InChIKeys_17062019.txt	S01 | MASSBANK | NORMAN Compounds in MassBank EU	"A list of NORMAN contributions to MassBank.EU (www.massbank.eu), typically processed with RMassBank (Stravs et al. 2013, DOI: 10.1002/jms.3131). Dataset DOI: 10.5281/zenodo.2621390"	MS	yes	med	Information on ionisation modes and fragments. Could request update
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https://zenodo.org/record/3544809/files/STOFF-IDENT_06092017_InChIKeys.txt	S02 | STOFFIDENT | HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances	The STOFF-IDENT database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See https://www.lfu.bayern.de/stoffident/#!home (single search for free; batch search after free registration). Dataset DOI: 10.5281/zenodo.2621451	Expo|Pred	"yes, but"	med	"Original files have richer information, would have to re-extract. Large & challenging list"
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https://zenodo.org/record/3723469/files/S3_NORMANCT15_merged_InChIKeys.txt	S03 | NORMANCT15 | NORMAN Collaborative Trial Targets and Suspects	"Collated lists of target and suspect chemicals identified in the NORMAN Collaborative Trial (Schymanski et al. 2015., DOI: 10.1007/s00216-015-8681-7). Dataset DOI: 10.5281/zenodo.2621478"	Expt	no	low	Experimental data available but very challenging to add
https://zenodo.org/record/2621917/files/Bade_etal_2015_InChIKeys.txt	S04 | UJIBADE | Target List from UJI used in Bade et al 2015	"List of target substances from University Jaume I, used in Bade et al 2015, Sci. Tot. Environ. 538: 934-941. DOI: 10.1016/j.scitotenv.2015.08.078. Dataset DOI: 10.5281/zenodo.2621916"	Expt	no	low	Experimental data available (RTs) but challenging to add
https://zenodo.org/record/2621942/files/NormanTargetSuspects-KWR_InChIKeys.txt	S05 | KWRSJERPS | KWR Drinking Water Suspect List	"KWR Drinking Water Suspect List from Sjerps et al. 2016 Water Research 93: 254-264, DOI: 10.1016/j.watres.2016.02.034. Dataset DOI: 10.5281/zenodo.2621941"	Water	no	low	Experimental data available (RTs) but challenging to add
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https://zenodo.org/record/2621957/files/Antibiotic_ITN_MSCA_ANSWER_InChIKeys_160616.txt	S06 | ITNANTIBIOTIC | Antibiotic List from the ITN MSCA ANSWER	A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens) as part of the Marie Curie-Sklodowska Action Initial Training Network (MSCA ITN) ANSWER (http://www.answer-itn.eu/). See e.g. Paulus et al 2019 DOI: 10.1016/j.ijheh.2019.01.004. Dataset DOI: 10.5281/zenodo.2621956	Pharma	no	low	Structures only
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https://zenodo.org/record/3549934/files/EAWAGSURF_InChIKeys_21112019.txt	S07 | EAWAGSURF | Eawag Surfactants Suspect List	A list of suspected surfactants from Schymanski et al. 2014. DOI: 10.1021/es4044374 with representative structures added. Dataset DOI: 10.5281/zenodo.2621971	Surf	"yes, but"	med	Data structures not yet available to do this properly. May be able to approximate.
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https://zenodo.org/record/2621980/files/UniAthens_SuspectAndSurfactants_InChIKeys.txt	S08 | ATHENSSUS | University of Athens Surfactants and Suspects List	University of Athens Surfactants and Suspects List from Gago-Ferrero et al. 2015. DOI: 10.1021/acs.est.5b03454. Dataset DOI: 10.5281/zenodo.2621979	Surf|TPs	TPs	med	Contains predecessor and successor information; mixed confirmation state
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https://zenodo.org/record/3542121/files/PFAS_database_26112015_InChIKeys.txt	S09 | PFASTRIER | PFAS Suspect List of fluorinated substances from X. Trier and colleagues	"A list of PFAS (per- and polyfluoroalkyl substances) kindly supplied by Xenia Trier, David Lunderberg and colleagues. Detailed reference information in source files. Dataset DOI: 10.5281/zenodo.2621988"	PFAS	no	low	"Prequel to S25, which contains better formatted & richer information"
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https://zenodo.org/record/2623485/files/SwissPharma_TableS2_InChIKeys.txt	S10 | SWISSPHARMA | Pharmaceutical List with Consumption Data	"A list of pharmaceuticals with consumption data from several countries, taken from Table S2 from Singer et al. 2016, DOI: 10.1021/acs.est.5b03332. Dataset DOI: 10.5281/zenodo.2623484"	Pharma	"no, but "	med-high	Consumption data not in Zenodo record but avail here and easy to upload: https://pubs.acs.org/doi/suppl/10.1021/acs.est.5b03332/suppl_file/es5b03332_si_002.xlsx
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https://zenodo.org/record/2623741/files/SwissPesticides_TableS1_InChIKeys.txt	"S11 | SWISSPEST | Swiss Insecticides, Fungicides and TPs"	"A list of Swiss Insecticides, Fungicides and TPs, included as Table S1 from Moschet et al. 2013. DOI: 10.1021/ac4021598. Dataset DOI: 10.5281/zenodo.2623740"	Pest|TPs	"no, but "	med	Original data may have richer information; would have to re-extract
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https://zenodo.org/record/2623816/files/NormaNEWS_V4_InChIKeys.txt	S12 | NORMANEWS | NormaNEWS for Retrospective Screening of New Emerging Contaminants	"NormaNEWS (NORMAN Early Warning System) is a list of emerging contaminants for retrospective screening across Europe. List provided by Nikiforos Alygizakis, Saer Samanipour and Kevin Thomas. See Alygizakis et al 2018 DOI: 10.1021/acs.est.8b00365. Related list: S62, NORMANEWS2. Dataset DOI: 10.5281/zenodo.2623815"	Expt|Pred	no	med	Contains some MS fragment information
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https://zenodo.org/record/3821156/files/Merged_CosmeticProducts_04052017_InChIKeys.txt	S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006)	"Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) from the scientific committee on cosmetic products and non-food products intended for consumers - SCCNFP/0389/00 Final and Commission Decision 2006/257/EC amending the Decision 96/335/EC. Provided by Peter von der Ohe, UBA, curated by Reza Aalizadeh, University of Athens. Dataset DOI: 10.5281/zenodo.2624118"	PCP	yes	done	done
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https://zenodo.org/record/3544805/files/PFAS_KEMI_25072017_InChIKeys.txt	S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI	"PFAS Highly Fluorinated Substances List, taken from Appendix 2 of the Swedish Chemicals Agency (KEMI) Report 7/15. Provided by Stellan Fischer, KEMI. Registration and mapping to CompTox Dashboard by Antony Williams, US EPA. Dataset DOI: 10.5281/zenodo.2621524"	PFAS	"no, but "	med	Original data may have richer information; would have to re-extract
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https://zenodo.org/record/2624273/files/NORMAN_PriorityList_2016_InChIKeys.txt	S15 | NORMANPRI | NORMAN Network Priority Substances List	"Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio. Dataset DOI: 10.5281/zenodo.2624272"	Prio	no	med	Original data may have richer information; would have to re-extract
https://zenodo.org/record/2624325/files/FrenchList_UniqueInChIKeys_08052017.txt	S16 | FRENCHLIST | French Monitoring List	"French Monitoring List Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens. Dataset DOI: 10.5281/zenodo.2624324"	Prio|Use|Pred	yes	med	Contains some information on use type in France and PNEC
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https://zenodo.org/record/3653175/files/KEMIMARKET_29122017_InChIKeys_21112019.txt	S17 | KEMIMARKET | Swedish Chemical Agency (KEMI) Market List	"List of chemicals on the market from the Swedish Chemicals Agency (KEMI). Provided by Stellan Fischer, KEMI including Hazard and Exposure scores. Curated by Reza Aalizadeh, University of Athens. Dataset DOI: 10.5281/zenodo.2628786"	Reg|Use|Expo|Haz	"no, but "	med	Original data source may have richer information; would have to contact. Waiting on updated version
NA	S18 | TSCASURF | TSCA Surfactants	Surfactant information compiled from TSCA by James Little while at Eastman Chemical. More information at https://littlemsandsailing.wordpress.com/2011/05/01/identification-of-surfactants-in-commercial-products-by-mass-spectrometry/. Dataset DOI: 10.5281/zenodo.2628791	Surf	"yes, but"	low	Data structures not yet available to do this properly. May be able to approximate.
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https://zenodo.org/record/3542104/files/mzCloud_InChIKeys_01042019.txt	S19 | MZCLOUD | mzCloud Compounds	"List of compounds on the mzCloud mass spectral database (https://www.mzcloud.org/), provided by Robert Mistrik, update by Nikiforos Alygizakis. Dataset DOI: 10.5281/zenodo.2628860"	MS	no	med	Can use this to link to mzCloud spectra online and boost MS/MS classifications
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https://zenodo.org/record/3779854/files/S20_BISPHENOLS_InChIKeys_01052020.txt	S20 | BISPHENOLS | Bisphenols List	"Bisphenols available at NILU (Norwegian Institute for Air Research, Pawel Rostkowski) and from Table 3 of report 5/17 by the Swedish Chemicals Agency KEMI (Swedish with English summary, via Stellan Fischer). Dataset DOI: 10.5281/zenodo.2631744"	Plastics	no	med	Bisphenols plus synonyms
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https://zenodo.org/record/3723478/files/UoAthens_TargetList_InChIKeys_08032018.txt	S21 | UATHTARGETS | University of Athens Target List	"List of target substances from University of Athens, provided by Nikiforos Alygizakis. For more see Alygizakis et al. 2019, DOI: 10.1016/j.envint.2019.03.060. Dataset DOI: 10.5281/zenodo.2632410"	Stds	no	low	Structures only
https://zenodo.org/record/2648759/files/EPA_ConsumerProductSuspects_InChIKeys_01032018.txt	S22 | EPACONS | US EPA Consumer Product Suspect List from Phillips et al 2018	"Suspects in supporting information from Phillips et al. 2018, DOI: 10.1021/acs.est.7b04781 - Suspect Screening Analysis of Chemicals in Consumer Products with GCxGC-TOF/MS matched with NIST. Dataset DOI: 10.5281/zenodo.2648758"	Use	no	low	Original data may have richer information; would have to re-extract
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https://zenodo.org/record/2648765/files/SurfactantSuspects_EI_UBA_15032018_InChIKeys.txt	S23 | EIUBASURF | Surfactant Suspect List from EI and UBA	"A compiled list of eco-labeled surfactants from Environmental Institute (EI, SK) and the German Federal Environmental Agency (UBA, DE) assigning chemical structures to UVCB chemicals based on names and prior knowledge. Provided by Nikiforos Alygizakis, EI. Dataset DOI: 10.5281/zenodo.2648764"	Surf	yes	med-high	"Product, composition, tox information. Not all data structures available to do this properly. "
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https://zenodo.org/record/3542097/files/HUMANNEUROTOX-2018-06-19_InChIKeys.txt	S24 | HUMANNEUROTOX | List of Human Neurotoxins	"A set of chemicals listed as neurotoxicants by Grandjean and Landrigan, DOI: 10.1016/S0140-6736(06)69665-7. List provided by Emma Schymanski/Antony Williams. Dataset DOI: 10.5281/zenodo.2648768"	Toxins	no	med	"Structures only. Original tables may have more info, would have to re-extract"
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https://zenodo.org/record/3653165/files/OECDPFAS_InChIKeys_22012019.txt	S25 | OECDPFAS | List of PFAS from the OECD	"List of PFAS (per- and polyfluoroalkyl substances) from the OECD, provided by Zhanyun Wang. PFAS are a group of man-made chemicals that includes PFOA, PFOS, GenX, and many other chemicals. Details in the Zenodo dataset. Extensive registration and curation performed by CompTox Dashboard team (see CompTox files). Dataset DOI: 10.5281/zenodo.2648775"	PFAS|Reg	yes	done	Done
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https://zenodo.org/record/2648816/files/AAFC_Mycotoxins_Mar2018_InChIKeys.txt	S26 | MYCOTOXINS | List of Mycotoxins from AAFC	A list of mycotoxins and fungal secondary metabolites provided by Justin Renaud and Mark Sumarah (Agriculture and Agri-Food Canada / Government of Canada). Dataset DOI: 10.5281/zenodo.2648815	Toxins|Expt	no	med	Link to measured MS data avail. 
NA	S27 | KWRSJERPS2 | Extended Suspect List from Sjerps? et al? (KWRSJERPS)	"The extended suspect list (mainly REACH substances) from Table S4 from Sjerps et al. 2016 Water Research 93: 254-264, DOI: 10.1016/j.watres.2016.02.034. Data in an uncurated state. Dataset DOI: 10.5281/zenodo.2648817"	Reg	no	low	"low quality dataset. No InChIKeys available, can only map by Name or CAS"
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https://zenodo.org/record/3542001/files/EUBIOCIDES_all_InChIKeys_30072018.txt	S28 | EUBIOCIDES | Biocides from the NORMAN Priority List	"Compounds currently used in the EU as biocides (and partly also as PPP or industrial chemicals) or compounds recently banned as biocides from the 2015 NORMAN priority list, which have been prioritized and assessed for exposure by NORMAN using data from ECHA and other sources. Provided by H. Ruedel, Fraunhofer IME. Dataset DOI: 10.5281/zenodo.2648819"	Reg|Pest	yes	med	"Contains details on biocide approval, products, status"
https://zenodo.org/record/3548844/files/TPPT_Phytotoxin_InChIKeys_20112019.txt	S29 | PHYTOTOXINS | Toxic Plant Phytotoxin (TPPT) Database	"A comprehensive toxic plant-phytotoxin (TPPT) database provided by Guenthardt et al 2018, DOI: 10.1021/acs.jafc.8b01639. More information on the Agroscope TPPT website (https://www.agroscope.admin.ch/agroscope/en/home/publications/apps/tppt.html). Dataset DOI: 10.5281/zenodo.2652993"	Toxins|Lit|NP	yes	med	"Plant genus information, lit references"
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https://zenodo.org/record/2653012/files/PhenolicAntioxidants_Jan2019_InChIKeys.txt	S30 | PHENANTIOX | A list of Phenolic Antioxidants from KEMI and NILU	"A list of possible phenolic antioxidants with exposure scores compiled by Stellan Fischer (Swedish Chemicals Agency, KEMI) and Pawel Rostkowski (Norwegian Institute for Air Research, NILU). Mapped to CompTox information using CAS numbers. Dataset DOI: 10.5281/zenodo.2653011"	Expo|Use	no	low	Structures only
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https://zenodo.org/record/2653017/files/WRTMSD_InChIKeys.txt	"S31 | WRTMSD | Wiley Registry of Tandem Mass Spectral Data, MSforID"	"The ""Wiley Registry of Tandem Mass Spectral Data, MSforID"" contains high-quality tandem MS acquired on a QqTOF instrument, developed by Herbert Oberacher (Medical University of Innsbruck, Austria). More information at www.msforid.com. Dataset DOI: 10.5281/zenodo.2653016"	MS	no	med-high	Can use this to boost MS/MS classifications. Active collaborator
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https://zenodo.org/record/4248826/files/REACH2017_InChIKeys.txt	S32 | REACH2017 | 2017 List of REACH Chemicals	"A 2017 list of REACH chemicals including InChIKeys and spectral information, provided by N. Alygizakis and J. Slobodnik, EI. Dataset DOI: 10.5281/zenodo.2653020"	Reg|Use	yes	med	regulatory data (ECHA)
https://zenodo.org/record/4248748/files/SOLUTIONSMLOS_InChIKeys.txt	S33 | SOLUTIONSMLOS | Chemicals used for modelling in the SOLUTIONS project	"SOLUTIONSMLOS contains the chemicals used for modelling in the SOLUTIONS project (www.solutions-project.eu/), provided by Jaroslav Slobodnik (EI). Dataset DOI: 10.5281/zenodo.2653022"		yes	low	"EC#, CAS#, Tox refs, but uncurated"
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https://zenodo.org/record/2653032/files/EXPOSOMEXPL_InChIKeys_24012019.txt	S34 | EXPOSOMEXPL | Biomarkers from Exposome Explorer	"The Exposome-Explorer (http://exposome-explorer.iarc.fr/) is dedicated to biomarkers of exposure to environmental risk factors for diseases (Neveu et al 2017, DOI: 10.1093/nar/gkw980). Provided by Reza Salek and Vanessa Neveu (IARC), mapping files to all discrete chemicals by A. Williams/E. Schymanski. Dataset DOI: 10.5281/zenodo.2653031"	Biomarkers	"no, but "	med	Original data may have richer information; would have to re-extract
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https://zenodo.org/record/3653164/files/INDOORCT16_merged_InChIKeys.txt	S35 | INDOORCT16 | Indoor Environment Substances from the 2016 Collaborative NORMAN Dust Trial	"Merged files from the NORMAN Indoor Dust Collaborative Trial, 2016 provided by Peter Haglund (UMU) and Pawel Rostkowski (NILU). Details in Rostkowski et al. 2019 DOI: 10.1007/s00216-019-01615-6. Dataset DOI: 10.5281/zenodo.2653206"	Dust	GC/LC	low	
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https://zenodo.org/record/4323239/files/S36_UBAPMT_Dec2020_InChIKeys.txt	"S36 | UBAPMT | Potential Persistent, Mobile and Toxic (PMT) substances"	"A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria, proposed by UBA. Derived from a research project by Norwegian Geotechnical Institute (NGI). Updated version provided by Hans Peter Arp, details in the technical note UBA Report 126/2019. Dataset DOI: 10.5281/zenodo.2653212"	Water|Reg|Expt|Prio	yes	done	"PMT data, classifications, related to other lists contact to collaborator"
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https://zenodo.org/record/3242298/files/litminedneuro_InChIKeys_10062019.txt	S37 | LITMINEDNEURO | Neurotoxicants from literature mining PubMed	"A list of chemicals associated with neurotoxicity compiled through systematic literature mining of PubMed using MeSH terms, compiled by Nancy Baker, Antony Williams (US EPA) and Emma Schymanski (LCSB), details in Schymanski et al. 2019, DOI: 10.1039/C9EM00068B. Dataset DOI: 10.5281/zenodo.2653214"	Toxins	"no, but "	med	Classifications available (thru MeSH) but not in this list. To discuss
https://zenodo.org/record/3541788/files/SOLNSLMCTPS_InChIKeys.txt	S38 | SOLNSLMCTPS | SOLUTIONS Predicted Transformation Products by LMC	"Predicted Transformation Products calculated by LMC during the SOLUTIONS project (www.solutions-project.eu/), interactive table available from https://www.normandata.eu/solutions/modelsTransformationProducts.php. Dataset DOI: 10.5281/zenodo.2653560"	Pred|TPs	"yes, but"	med-low	TP mappings available but some predicted. To discuss
https://zenodo.org/record/3541665/files/KEMIWWSUS_InChIKeys_12022019.txt	S39 | KEMIWWSUS | Wastewater Suspect List based on Swedish Product Data	"A prioritized list of substances relevant for wastewater based on Swedish product registry data, including scores. Provided by Stellan Fischer, Swedish Chemicals Agency (KEMI). Dataset DOI: 10.5281/zenodo.2653566"	Water|Haz|Expo	no	med	Original data source may have richer information; would have to contact.
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https://zenodo.org/record/2656711/files/ALGALTOX_InChIKeys_14022019.txt	S40 | ALGALTOX | Algal toxins list from CompTox	List of algal toxins (generated during blooms) from the CompTox Chemicals Dashboard. Dataset DOI: 10.5281/zenodo.2656710	Toxins|NP	no	low	Structures only
https://zenodo.org/record/2656717/files/CCL4_InChIKeys_14022019.txt	S41 | CCL4 | CCL 4 Chemical Candidate List	Contaminants that are not (yet) regulated in the USA but are known or anticipated to occur in public water systems; from CompTox Chemicals Dashboard. Dataset DOI: 10.5281/zenodo.2656716	Water	no	low	Structures only
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https://zenodo.org/record/2656725/files/HDXNOEX_InChIKeys_14022019.txt	S42 | HDXNOEX | Hydrogen Deuterium Exchange (HDX) Standard Set	"Environmental standard set used to investigate hydrogen deuterium exchange in small molecule HRMS (Ruttkies et al. 2019, DOI 10.1007/s00216-019-01885-0). HDXEXCH list also contains observed deuterated species. Dataset DOI: 10.5281/zenodo.2656724"	Stds	no	low	Structures only
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https://zenodo.org/record/2656730/files/NEUROTOXINS_InChIKeys_14022019.txt	S43 | NEUROTOXINS | Neurotoxicants Collection from Public Resources	"A list of (potential) neurotoxicants compiled from public resources, details in Schymanski et al. 2019 DOI: 10.1039/C9EM00068B. Dataset DOI: 10.5281/zenodo.2656729"	Toxins	no	low	Structures only
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https://zenodo.org/record/2656737/files/STATINS_InChIKeys_14022019.txt	S44 | STATINS | Statins Collection from Public Resources	"Statins, also known as HMG-CoA reductase inhibitors or 3-hydroxy-3-methyl-glutaryl-coenzyme A reductase inhibitors, are a class of lipid-lowering medications. This list has been compiled from information on Wikipedia (https://en.wikipedia.org/wiki/Statin#Available_forms) and PubMed MeSH terms. Data from CompTox Chemicals Dashboard. Dataset DOI: 10.5281/zenodo.2656736"	Pharma	no	low	Structures only
https://zenodo.org/record/3247728/files/SYNTHCANNAB_InChIKeys_17062019.txt	S45 | SYNTHCANNAB | Synthetic Cannabinoids	"Synthetic cannabinoids are a class of molecules that bind to cannabinoid receptors in the body (the same receptors to which THC and CBD attach, which are cannabinoids in cannabis plants). Synthetic cannabinoids are also designer drugs that are often sprayed onto plant matter. This list is assembled from Wikipedia, public databases, and scientific literature, originally from CompTox (now under the combined list PSYCHOCANNAB). Dataset DOI: 10.5281/zenodo.2656740"	Pharma|Toxin	no	low	Structures only
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https://zenodo.org/record/3653161/files/PFASNTREV19_InChIKeys_17042019.txt	S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019	"List of PFAS (per- and polyfluoroalkyl substances) compiled in the non-target high resolution mass spectrometry (HRMS) PFAS review by Liu et al 2019, DOI: 10.1016/j.trac.2019.02.021. MS-ready list prepared by Yanna Liu, Lisa D'Agostino, Emma Schymanski and Jon Martin. Note not all entries have structures. Dataset DOI: 10.5281/zenodo.2656744"	PFAS|Expt|Lit	yes	high	work in progress
https://zenodo.org/record/2658140/files/ECHA_Plastics_InChIKeys.txt	S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA	A list from the Plastic Additives Initiative Mapping Exercise by ECHA with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by CAS and Name by E. Schymanski. Dataset DOI: 10.5281/zenodo.2658139	Plastics|Use|Reg	yes	med-high	work in progress
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https://zenodo.org/record/2658144/files/CPPdb_ListA_InChIKeys.txt	S48 | CCPDBLISTA | Database of Chemicals associated with Plastic Packaging (CPPdb) List A	"Database of Chemicals associated with Plastic Packaging (CPPdb) is a database of chemicals likely (List A) and possibly (List B) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh & E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773. SLE Dataset List A DOI: 10.5281/zenodo.2658143"	Plastics|Use|Reg	yes	med-high	Superceded by FCCdb
https://zenodo.org/record/2658153/files/CPPdb_ListB_InChIKeys.txt	S49 | CCPDBLISTB | Database of Chemicals associated with Plastic Packaging (CPPdb) List B	"Database of Chemicals associated with Plastic Packaging (CPPdb) is a database of chemicals likely (List A) and possibly (List B) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh & E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773. SLE Dataset List B DOI: 10.5281/zenodo.2658152"	Plastics|Use|Reg	yes	med-high	Superceded by FCCdb
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https://zenodo.org/record/2658163/files/CCSdatabase_InChIKeys_06032019.txt	S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium	"The Unified Collision Cross Section (CCS) Compendium contains >3800 experimental collision cross section values (drift tube MS) for multiple adducts, provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/. Dataset DOI: 10.5281/zenodo.2658162"	CCS|Expt	yes	done	Done
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https://zenodo.org/record/2658170/files/WRIGCHRMS_InChIKeys_04042019.txt	S51 | WRIGCHRMS | Reference Standards for GC-HRMS from WRI	"List of targets (reference standards) for GC-HRMS (gas chromatography high resolution mass spectrometry) from the Slovak Water Research Institute (WRI). The method was established by Agilent, list  provided by Michal Kirchner (WRI) and curated by Nikiforos Alygizakis (EI/UoA). Dataset DOI: 10.5281/zenodo.2658169"	Stds	no	low	Structures only
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https://zenodo.org/record/2669467/files/THS_InChIKeys_06052019.txt	S52 | THSMOKE | Thirdhand Smoke (THS) Compounds	"Thirdhand Smoke (THS, the tobacco-related gases and particles that become embedded in materials) suspect list compiled by Sonia Torres and Noelia Ramirez (IISPV-URV) and Emma Schymanski (LCSB). Presentation available here: DOI: 10.5281/zenodo.3613471. Dataset DOI: 10.5281/zenodo.2669466"	Toxins|Smoke|Dust	yes	med-high	Some information on classes of THS components only. Quick to do and active collaboration
https://zenodo.org/record/3365550/files/UFZWANATARG_InChIKeys_all_11082019.txt	S53 | UFZWANATARG | Target Compounds from UFZ WANA	"List of reference standards/target compounds (for liquid and gas chromatrography, LC and GC) measured at WANA, UFZ (Leipzig, Germany), provided by Tobias Schulze and Martin Krauss. Dataset DOI: 10.5281/zenodo.3365549"	Stds|Expt	LC/GC	low	Structures only
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https://zenodo.org/record/3248994/files/EFSAPRI_212List_InChIKeys_18062019.txt	S54 | EFSAPRI | European Food Safety Authority Priority Substances	"List of EFSA priority REACH substances prioritized by Oltmanns et al., DOI: 10.2903/sp.efsa.2019.EN-1597, European Food Safety Authority (EFSA). 2,336 compounds were assessed for (i) environmental release, (ii) biodegradation, (iii) bioaccumulation in food/feed and (iv) toxicity, resulting in 212 priority compounds. Dataset DOI: 10.5281/zenodo.3248993"	Reg|Food|Prio|Use	yes	med	Contains quite a bit of additional information; formatting issues
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https://zenodo.org/record/4248976/files/ZINC15PHARMA_MSready_InChIKeys.txt	S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15	"A list of pharmaceuticals retrieved from ZINC15, curated and provided by Reza Aalizadeh, University of Athens. Dataset DOI: 10.5281/zenodo.3247749"	Pharma	no	med	Structures only; Reza may have more detailed info
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https://zenodo.org/record/3248838/files/UOATARGPHARMA_InChIKeys_18062019.txt	S56 | UOATARGPHARMA | Target Pharmaceutical/Drug List from University of Athens	A list of reference standards (targets) for liquid chromatography tandem mass spectrometry (LC-MS/MS) from University of Athens containing illicit drugs and pharmaceuticals. Provided by Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA). DOI: 10.1021/acs.est.6b02417 and DOI: 10.1016/j.scitotenv.2015.09.145. Dataset DOI: 10.5281/zenodo.3248837	Pharma	yes	med-high	Information on pharmaceutical classes
https://zenodo.org/record/3248884/files/GREEKPHARMA_InChIKeys_18062019.txt	"S57 | GREEKPHARMA | Suspect Pharmaceuticals from the National Organization of Medicine, Greece"	"A pharmaceutical suspect list containing antibiotics, antidepressants, antipsychotics, benzodiazepines, NSAIDs, antilipidemic drugs, antiepileptic drugs, antiulcer drugs, antihypertensive and diuretic drugs, extracted from the National Organization for Medicines of Greece. This is complementary to S56 UOATARGPHARMA. Provided by Katerina Galani (UoA), Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA). Dataset DOI: 10.5281/zenodo.3248883"	Pharma	yes	med-high	Information on pharmaceutical classes
https://zenodo.org/record/3247724/files/PSCHOCANNAB_InChIKeys_17062019.txt	S58 | PSYCHOCANNAB | Synthetic Cannabinoids and Psychoactive Compounds	"A list of synthetic cannabinoids and psychoactive compounds assembled from public resources, from CompTox Chemicals Dashboard. A psychoactive drug, psychopharmaceutical, or psychotropic is a chemical substance that changes brain function and results in alterations in perception, mood, consciousness, cognition, or behavior. Synthetic cannabinoids are a class of molecules that bind to cannabinoid receptors in the body (the same receptors to which THC and CBD attach, which are cannabinoids in cannabis plants). Synthetic cannabinoids are also designer drugs that are often sprayed onto plant matter. This combined list is assembled from Wikipedia, public databases, and scientific literature. Dataset DOI: 10.5281/zenodo.3247723"	Toxins|Pharma	no	low	Structures only
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https://zenodo.org/record/3547224/files/S59_NPI_InChIKeys.txt	S59 | NPINESCT | Natural Product Insecticides	A list of naturally occurring insecticides curated and provided by Reza Aalizadeh (University of Athens). Dataset DOI: 10.5281/zenodo.3544741	Pest|NP	yes	med	Some information on classes of insecticides
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https://zenodo.org/record/3544760/files/S60_SWISSPEST19_InChIKeys.txt	S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019	"Swiss pesticides (plant protection products) and metabolites from Kiefer et al 2019 (Eawag), Tables SI-B 1 and 2, DOI: 10.1016/j.watres.2019.114972. Dataset DOI: 10.5281/zenodo.3544759"	Pest	yes	done	Done
https://zenodo.org/record/3549477/files/UJICCSLIB_InChIKeys_21112019.txt	S61 | UJICCSLIB | Collision Cross Section (CCS) Library from UJI	"A list of 970 collision cross section values from 556 compounds (both positive and negative ionization modes, drift gas nitrogen, using a TWIMS-QTOF instrument) provided by Alberto Celma et al. (2020) DOI: 10.1021/acs.est.0c05713 from University Jaume I, Castellon, Spain. Dataset DOI: 10.5281/zenodo.3549476"	CCS|Expt	yes	done	Done
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https://zenodo.org/record/3634963/files/NORMANEWS2_InChIKeys.txt	S62 | NORMANEWS2 | NormaNEWS2: Retrospective Screening of New Emerging Contaminants	"List of suspects provided by many contributors to NormaNEWS2, the second round of retrospective screening for emerging environmental contaminants via the NORMAN Early Warning System, collated by Kevin Thomas and colleagues at UQ. Dataset DOI: 10.5281/zenodo.3634963"	Prio|Expt|Lit	yes	med	"Contains comments and fragment information, some literature references. High profile activity"
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https://zenodo.org/record/3637630/files/S63_UBADWGW_Nov2019_InChIKeys.txt	S63 | UBADWGW | Substances Detected in Drinking (DW) or Groundwater (GW)	"A list of REACH registered substances (Lists 5-7) detected in drinking (DW) or groundwater (GW) that do not meet PMT criteria, from the German Environmental Agency (UBA). Derived from a research project by Norwegian Geotechnical Institute (NGI). This couples with S36 UBAPMT (Lists 1-4) in the updated version provided by Hans Peter Arp, details in the technical note UBA Report 126/2019. Dataset DOI: 10.5281/zenodo.3637629"	Water|Reg|Expt	yes	med-high	"PMT data, classifications, related to other lists contact to collaborator"
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https://zenodo.org/record/3695174/files/S64_NaToxAq_InChIKeys_03032020.txt	S64 | NATOXAQ | NaToxAq: Natural Toxins and Drinking Water Quality - From Source to Tap	"NaToxAq (https://natoxaq.ku.dk) is a European Training Network (ETN) funded by the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 722493, to produce knowledge about natural toxins in aquatic environments. This is a list of all NaToxAq chemicals registered in MassBank within the project, provided by Tobias Schulze, UFZ. Dataset DOI: 10.5281/zenodo.3695174"	Water|Toxins|NP	no	low	Structures only
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https://zenodo.org/record/3753372/files/S65_UoA_GCHRMSTargets_InChIKeys.txt	S65 | UATHTARGETSGC | University of Athens GC-HRMS Target List	A list of targets (reference standards) for gas chromatography-atmospheric pressure chemical ionisation-high resolution mass spectrometry (GC-APCI-HRMS) from the University of Athens. Provided by the research group of Prof. Nikolaos Thomaidis. Dataset DOI: 10.5281/zenodo.3753372	Stds	GC	low	Structures only
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https://zenodo.org/record/3754449/files/EawagTPandParents_InChIKeys.txt	S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag	"Parent-Transformation Product Pairs of various micropollutants from Eawag: Swiss Federal Institute for Aquatic Science and Technology (https://www.eawag.ch/en/), described in Schollee et al 2017 DOI:10.1007/s13361-017-1797-6. Dataset DOI: 10.5281/zenodo.3754448"	TPs	yes	done	Done
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https://zenodo.org/record/3779849/files/TBUTYLPHENOLS_InChIKeys.txt	S67 | TBUTYLPHENOLS | List of tert-butyl phenols from KEMI	"A list of tert-butyl phenols from KEMI (Swedish Chemicals Agency), partner list to BISPHENOLS. Includes exposure score. Dataset DOI: 10.5281/zenodo.3779848"	Plastics|Exposure	no	low	Structures and exposure scores
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https://zenodo.org/record/3862861/files/S68_HSDBTPS_InChIKeys.txt	S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem	"HSDBTPS is a list of metabolites / transformation products extracted from the ""Metabolites/Metabolism"" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487"	TPs	coming	done	Done
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https://zenodo.org/record/5145471/files/S69_LUXPEST_InChIKeys.txt	S69 | LUXPEST | Pesticide Screening List for Luxembourg	"A pesticide screening list for Luxembourg, compiled from multiple sources by Jessy Krier, uni.lu. Dataset DOI: 10.5281/zenodo.3862688"	Pest|Reg	yes	done	Done
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https://zenodo.org/record/3894828/files/S70_EISUSGCEIMS_InChIKeys.txt	S70 | EISUSGCEIMS | Environmental Institute GC-EI-MS suspect list	"GC-EI-MS suspect list of Environmental Institute. Provided by Peter Oswald, Nikiforos Alygizakis, Martina Oswaldova, Jaroslav Slobodnik. Dataset DOI: 10.5281/zenodo.3894827"	Method	no	low	Structures only
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https://zenodo.org/record/3956587/files/HBM4EU_CECscreen_DB_InChIKeys_v3.1.txt	S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern	"HBM4EU CECscreen is a suspect screening list for Chemicals of Emerging Concern (CECs) plus metadata and predicted Phase 1 metabolites; this list contains the CECs only. CECScreen is part of the HBM4EU project (coord. UBA) > WP16 ""emerging chemicals"" (lead INRA, JP Antignac/L Debrauwer) > Task 16.1 (lead IRAS, J Vlanderen / R Vermeulen) > Main contributor (J Meijer) > Involved Partners (M Lamoree, T Hamers, S Hutinet, A, Covaci, C Huber, M Krauss, DI Walker, EL Schymanski). Further details in Meijer et al (2021) DOI: 10.1016/j.envint.2021.106511. Dataset DOI: 10.5281/zenodo.3956586"	HBM	yes	med	Related data in multiple files
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https://zenodo.org/record/3955665/files/NTUPHTW_InChIKeys.txt	S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University	"A suspect list based on Agilent PCDLs containing pharmaceutically active substances from the College of Public Health, National Taiwan University, kindly provided by Wen-Ling Chen, details in Chen et al (2021) DOI: 10.1016/j.scitotenv.2020.141519. Dataset DOI: 10.5281/zenodo.3955664"	Pharma|Vet	yes	done	Done
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https://zenodo.org/record/4247792/files/MetXBioDB_InChIKeys.txt	S73 | METXBIODB | Metabolite Reaction Database from BioTransformer	"The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer (http://biotransformer.ca/) by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5. Dataset DOI: 10.5281/zenodo.4056560"	TPs	yes	high	Done
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https://zenodo.org/record/5708794/files/S74_REFTPS_InChIKeys.txt	S74 | REFTPS | Transformation Products and Reactions from Literature	This dataset is designed to provide an entry point for users to contribute transformation products and reactions documented in the literature for addition to the NORMAN SLE and PubChem Transformations section. Dataset DOI: 10.5281/zenodo.4318838	TPs	no	med	work in progress
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https://zenodo.org/record/4562688/files/CyanoMetDB_v02_InChIKeys.txt	S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria	"CyanoMetDB is a comprehensive database of secondary metabolites from cyanobacteria manually curated from primary references described in Jones et al (2021), DOI: 10.1016/j.watres.2021.117017. Dataset DOI: 10.5281/zenodo.4551528"	NP|Lit|Toxins	yes	high	Done
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https://zenodo.org/record/4587356/files/LUXPHARMA_InChIKeys.txt	S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg	"Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI: 10.5281/zenodo.4587355"	Pharma	no	med	Done
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https://zenodo.org/record/4660126/files/FCCdb_v5_InChIKeys.txt	S77 | FCCDB | Food Contact Chemicals Database v5.0	"The Food Contact Chemicals database (FCCdb, DOI: 10.5281/zenodo.3240108) is a compilation of information on over 12,000 intentionally added food contact chemicals extracted from publicly available sources such as legislation or industry inventories for different types of food contact materials and selected sources of hazard information, as described by Groh et al. 2021 (see DOI: 10.1016/j.envint.2020.106225). Structural information for ~6000 entries where clear mappings could be found was added by P. Chirsir into FCCdb Version 5, prior to hosting it on the NORMAN Suspect List Exchange (see Dataset DOI: 10.5281/zenodo.4625495). Further detailed descriptions for each sub-category in the classification tree can be found in the ReadMe tab of the FCCdb spreadsheet file, or in the respective sub-category tooltips ('?' boxes)."	Food	yes	high	work in progress
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https://zenodo.org/record/4746158/files/SLUPESTTPS_InChIKeys.txt	"S78 | SLUPESTTPS | Pesticides and TPs from SLU, Sweden"	"Suspect list of pesticides and pesticide transformation products (TPs) from SLU, created based on Sweden's national monitoring program and the pesticide properties database (PPDB) described in Frank Menger et al (2021) DOI: 10.1021/acs.est.1c00466. Dataset DOI: 10.5281/zenodo.4687924"	TPs	yes	high	Done
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https://zenodo.org/record/4744929/files/UACCSCEC_InChIKeys.txt	S79 | UACCSCEC | Collision Cross Section (CCS) Library from UAntwerp	A library containing the collision cross section (CCS) values of 311 adducts of 148 contaminants of emerging concern (CECs) and their metabolites measured with drift tube ion mobility high resolution mass spectrometry (in positive and negative ionization modes with N2 as drift gas) as described in Belova et al (2021) DOI: 10.1021/acs.analchem.1c00142. Dataset DOI: 10.5281/zenodo.4704648	CCS|Expt|TPs|Use	yes	high	Done
https://zenodo.org/record/5029174/files/PFASGLUEGE_InChIKeys.txt	S80 | PFASGLUEGE | Overview of PFAS Uses	An overview of the uses of per- and polyfluoroalkyl substances (PFAS) from Gluege et al (2020) DOI: 10.1039/D0EM00291G. Dataset DOI: 10.5281/zenodo.5029173	PFAS|Use	yes	high	Use information here: https://zenodo.org/record/5029174/files/ESI3_all_uses_wStruct.csv
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https://zenodo.org/record/5395357/files/S81_THSTPS_InChIKeys.txt	S81 | THSTPS | Thirdhand Smoke Specific Metabolites	"A list of thirdhand smoke (THS) specific metabolites (TPs) contributed by Carla Merino, Noelia Ramirez and colleagues, URV, Spain. Dataset DOI: 10.5281/zenodo.5394629"	Smoke|TPs	yes	high	work in progress
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https://zenodo.org/record/5500132/files/EAWAGPMT_InChIKeys.txt	S82 | EAWAGPMT | PMT Suspect List from Eawag	"A PMT suspect screening list containing >1100 entries from Kiefer et al (2021), DOI: 10.1016/j.watres.2021.116994. Dataset DOI: 10.5281/zenodo.5500131"	PMT	no	med	contains some reference information
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https://zenodo.org/record/5720185/files/CCL5_InChIKeys.txt	S83 | CCL5 | Contaminant Candidate List CCL 5 (Draft)	"The CCL 5 is a (currently draft) list of contaminants that are currently not subject to any proposed or promulgated US primary drinking water regulations, but are known or anticipated to occur in public water systems. Microcystins are listed in S85. From: https://www.epa.gov/ccl/contaminant-candidate-list-5-ccl-5. Dataset DOI: 10.5281/zenodo.5533801"	DBP	yes	med	to do
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https://zenodo.org/record/5535288/files/UFZHSFPMT_InChIKeys.txt	S84 | UFZHSFPMT | PMT Suspect List from UFZ and HSF	"A suspect screening list of 1310 potentially persistent and mobile chemicals from UFZ and HSF, described in Neuwald, Muschket et al. (2021) DOI: 10.1016/j.watres.2021.117645 & 10.5281/zenodo.5503379. Dataset DOI: 10.5281/zenodo.5535287"	PMT	no	med	contains some reference information
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https://zenodo.org/record/5665356/files/MICROCYSTINS_InChIKeys.txt	S85 | MICROCYSTINS | Microcystins from CyanoMetDB	"A list of over 300 microcystins extracted from CyanoMetDB (latest version), mostly of natural origin. Provided by L. Janssen, Eawag. Dataset DOI: 10.5281/zenodo.5665355"	NP|Toxins	no	none	already contained within CyanoMetDB
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https://zenodo.org/record/5752545/files/TATTOOINK_InChIKeys.txt	S86 | TATTOOINK | Regulated Tattoo Ink Ingredients as per EU regulation 2020/2081	"A list of regulated ingredients for tattoo ink and permanent make up (https://ec.europa.eu/jrc/en/news/how-safe-are-our-tattoos-and-permanent-makeup), Appendix 13 added to Commission Regulation (EU) 2020/2081, 14 December 2020 amending Annex XVII of REACH (https://eur-lex.europa.eu/eli/reg/2020/2081/oj). Dataset DOI: 10.5281/zenodo.5710243"	Tattoo	part	med	Interesting annotation and values