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NORMAN Suspect List Exchange
As part of a series of workshops in September 2014, NORMAN members expressed the need to exchange various lists of substances to improve their suspect screening efforts. An initiative of the 2015 Joint Programme of Activities involved establishing this website as a central access point for NORMAN members (and others) to find suspect lists relevant for their environmental monitoring question. All suspect lists currently available are compiled in the table below. The second column contains an excel or comma-separated file (csv) with all available information, e.g. as provided as supporting information for the publication, while the third column provides a list of the structures as InChIKeys only, which allows suspect searching using MetFrag or other workflows. The fourth column contains references for the data: please cite these references if you use the respective datasets.
|Name and Description||Link to full list||Link to InChIKey list||References|
|Eawag Compounds in MassBank||Eawag_Compounds_in_MassBank_27012016.csv||Eawag_Compounds_in_MassBank_27012016_InChIKeys.txt||www.massbank.eu
Stravs et al. 2012.
|UFZ Compounds in MassBank||UFZ_Compounds_in_MassBank_27012016.csv||UFZ_Compounds_in_MassBank_27012016_InChIKeys.txt||www.massbank.eu|
|Eawag Surfactant Suspect List (formulas only)||Schymanski et al. 2014.
|NORMAN Collaborative Trial Targets and Suspects||Targ_Sus_NT-wID_LC_final_31102016.xlsx
|Schymanski et al. 2015.
|Uni. Jaume I||Bade_etal_544Compounds_wInChIs_31102016.xlsx
|Bade_etal_2015_544Compounds_InChIKeys.txt||Bade et al 2015, Sci. Tot. Environ. 538: 934-941.
|KWR Suspect List||
Sjerps et al. 2016 Water Research 93: 254-264.
|PFAS Suspect List (fluorinated substances)||
PFAS csv database 11.26.15.csv (MassHunter format)
PFAS excel database 11.26.15.xlsx (contains several sheets)
Kindly supplied by Xenia Trier, David Lunderberg and colleagues.
Reference information contained in files.
|HSWT/LfU STOFF-IDENT database of water-relevant substances (complete data set)||The database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See: http://bb-x-stoffident.hswt.de - free access after registration|
|Uni. Tübingen Env. Analytical Chemistry Compounds in MassBank||EAC_UTueb_Compounds_in_MassBank_31102016.csv||EAC_UTueb_Compounds_in_MassBank_InChIKeys_31102016.txt||www.massbank.eu|
|Uni. Athens Compounds in MassBank||AthensUni_Compounds_in_MassBank_31102016.csv||AthensUni_Compounds_in_MassBank_31102016_InChIKeys.txt||www.massbank.eu|
|Uni. Athens Surfactant and Suspect List||GagoFerrero_etal_2015_SuspectsNontargets.xlsx
Gago-Ferreroet al. 2015. DOI: 10.1021/acs.est.5b03454
|Antibiotic List (ITN MSCA ANSWER)||Antibiotics_ITN_MSCA_ANSWER_160616.csv||Antibiotic_ITN_MSCA_ANSWER_InChIKeys_160616.txt||A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens).|
|Merged NORMAN Suspect List||Merged_NormanSuspectList_28112016.xlsx||Merged_NormanSuspectList_28112016_InChIKeys.txt||This is the merged list of all suspect lists containing structures. See here for an interactive version.|
Recommended programme for the interconversion of chemical identifiers:
1, Open Babel at openbabel.org is an open tool – a chemical expert system (cheminformatics) - for the interconversion of chemical identifiers such as SMILES, InChI and InChIKey. It currently supports several chemical formats and offers both command line-batch mode and graphical user interface. For more information please consult openbabel.org
2, For quick individual entry-based conversions from one chemical format to another Chemical Identifier Resolver at https://cactus.nci.nih.gov/chemical/structure is an alternative.
3, Another command line alternative tool which serve interconversion of chemical identifiers is ChemAxon molconvert at https://www.chemaxon.com/marvin-archive/3.3.3/marvin/doc/user/molconvert.html
If you have any feedback or a list that you would like included, please contact email@example.com.