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.

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://water.for-ident.org/#!home (single search for free; batch search after free registration). Dataset DOI: 10.5281/zenodo.2621451

Nov 17 2019 update: added CSV for PubChem upload.
Jun 18, 2020 update: fixed synonym for CAS=1245526-82-2 after feedback from PubChem (Jeff).
Jan 18, 2022 update: added IUPAC name instead of anakinra & deleted incorrect CAS (reported by Leon)

This is the collection associated with list S3 NORMANCT15 on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S3

NORMANCT15

NORMAN Collaborative Trial Targets and Suspects

LC-MS: CSV, XLSX (3/10/2017)

GC-MS: CSV, XLSX (3/10/2017)

CompTox NORMANCT15 List

LC-MS InChIKeys (31/10/2016)

GC-MS InChIKeys (31/10/2016)

Schymanski et al. 2015.
DOI: 10.1007/s00216-015-8681-7

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. 

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.

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 Paulus et al 2019 DOI: 10.1016/j.ijheh.2019.01.004. An additional suspect list of human phase-I antibiotic metabolites, created with BioTransformer (v3.0.0) was provided by Tim Jonkers (VU, NL); Jonkers et al 2023 DOI: 10.1016/j.chemosphere.2023.138093 and is available on the SLE website. Dataset DOI: 10.5281/zenodo.2621956.

v0.2.0: added the CYP Metabolites Step 1 files.

A list of suspected surfactants from Schymanski et al. 2014. DOI: 10.1021/es4044374 with representative structures added. Dataset DOI: 10.5281/zenodo.2621971

Updated 21/11/2019 to contain representative explicit structures for species observed in the 2014 study. Note that for some species multiple isomers are possible; only one representative has been added per formula. Structures created using RChemMass (https://github.com/schymane/RChemMass/).

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

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.

Nov 14 2019 update: added extra CSV for PubChem import. 12 March 2022 update: removed InChIKey duplicates and solvents from IK file.

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.

2024: added consumption data and mappings file for PubChem.