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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.

Interactive merged list of all suspect substances

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.
DOI: 10.1002/jms.3131
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)

Surfactant_Suspects_Schymanski_etal_2014.xlsx

Surfactant_Suspects_Schymanski_etal_2014.csv

  Schymanski et al. 2014.
DOI: 10.1021/es4044374
NORMAN Collaborative Trial Targets and Suspects Targ_Sus_NT-wID_LC_final_31102016.xlsx
Targ_Sus_NT-wID_LC_final_31102016.csv
Targ_Sus_NT-wID_GC_final_31102016.xlsx
Targ_Sus_NT-wID_GC_final_31102016.csv
Targ_Sus_NT-wID_GC_final_InChIKeys_31102016.txt
Targ_Sus_NT-wID_LC_final_InChIKeys_31102016.txt
Schymanski et al. 2015.
DOI: 10.1007/s00216-015-8681-7
Uni. Jaume I Bade_etal_544Compounds_wInChIs_31102016.xlsx
Bade_etal_544Compounds_wInChIs_31102016.csv
Bade_etal_2015_544Compounds_InChIKeys.txt Bade et al 2015, Sci. Tot. Environ. 538: 934-941. 
DOI: 10.1016/j.scitotenv.2015.08.078 
KWR Suspect List

NormanTargetSuspects_template-KWR.xlsx

NormanTargetSuspects-KWR_withStructures.xlsx

NormanTargetSuspects-KWR_withStructures.csv

NormanTargetSuspects-KWR_InChIKeys.txt

Sjerps et al. 2016 Water Research 93: 254-264. 

DOI: 10.1016/j.watres.2016.02.034

PFAS Suspect List (fluorinated substances)

PFAS csv database 11.26.15.csv (MassHunter format)

PFAS excel database 11.26.15.xlsx (contains several sheets)

PFAS_database_26112015_InChiKeys.txt

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)

STOFF-IDENT_content_ed_17052016.xlsx

STOFF-IDENT_Content_28102016.xlsx

STOFF-IDENT_Content_28102016.csv

STOFF-IDENT_28102016_InChIKeys.txt

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
GagoFerrero_etal_2015_SuspectsNontargets.csv
UniAthens_SuspectAndSurfactants_InChIKeys.txt

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. 
NormaNEWS Coming soon…    

 

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 suspects@normandata.eu.