Staff

Emma Schymanski

Dr. Emma Schymanski

Department Environmental Chemistry

About Me

I am a scientist working in the  SOLUTIONS EU project (see below). My research interests are the suspect and non-target screening of environmental contaminants, primarily with LC-HRMS/MS but also GC-MS and applying structure generation to the identification of "unknowns". The contribution of mass spectra to open spectral libraries is an essential part of my work and I am an active member in the MassBank consortium, developing RMassBank in a team. I also work on optimizing compound database search strategies for candidate selection and how to communicate the confidence of high-throughput identification results. Together with Steffen Neumann I founded the CASMI contest for small molecule identification in 2012, now into the fourth round. Further interest areas include property prediction for structure selection and incorporating toxicity information in candidate selection for effect-directed analysis to identify potentially toxic compounds.

Within Eawag I am active in the "Non-target" group working closely with Jennifer Schollee, Michael Stravs, Heinz Singer and Juliane Hollender, as well as with Uwe Schmitt from SIS, ETHZ.

I have several collaborations outside Eawag, including Dr. Markus Meringer (DLR: MOLGEN), Christoph Ruttkies (IPB: MetFrag), Dr. Steffen Neumann (IPB: MetFrag, MetFusion, RMassBank), Drs. Werner Brack, Martin Krauss, Tobias Schulze (UFZ, Dept. EDA), Dr. Annemieke Kolkman (KWR), Dr. Chris Steinbeck and team  (EBI), Prof. Nikos Thomaidis (U. Athens)

I am a member of the NORMAN Network and the Metabolite Identification Task Group of the Metabolomics Society. I co-guest-edited the CASMI Special Issue in Metabolites  and have reviewed for Analytical Chemistry, Analytica Chimica Acta, Chemosphere, Computers in Biology and Medicine, Environmental Science and Technology, Fresenius Environmental Bulletin, Journal of Toxicology, Science of the Total Environment and Talanta.

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Projects

SOLUTIONS for present and future emerging pollutants in land and water resources management
Workflow to process tandem MS files and build MassBank records

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Curriculum Vitae

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Selected publications

Ruttkies,C.; Schymanski,E.L.; Wolf,S.; Hollender,J.; Neumann,S. (2016) MetFrag relaunched: Incorporating strategies beyond in silico fragmentation, Journal of Cheminformatics, 8(1), Art.3 (16 pp.), doi:10.1186/s13321-016-0115-9, Institutional Repository
Gulde,R.; Meier,U.; Schymanski,E.L.; Kohler,H.P.E.; Helbling,D.E.; Derrer,S.; Rentsch,D.; Fenner,K. (2016) Systematic exploration of biotransformation reactions of amine-containing micropollutants in activated sludge, Environmental Science and Technology, 50(6), 2908-2920, doi:10.1021/acs.est.5b05186, Institutional Repository
Chiaia-Hernandez,A.C.; Schymanski,E.L.; Kumar,P.; Singer,H.P.; Hollender,J. (2014) Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments, Analytical and Bioanalytical Chemistry, 406(28), 7323-7335, doi:10.1007/s00216-014-8166-0, Institutional Repository
Gallampois,C.M.J.; Schymanski,E.L.; Krauss,M.; Ulrich,N.; Bataineh,M.; Brack,W. (2015) Multicriteria approach to select polyaromatic river mutagen candidates, Environmental Science and Technology, 49(5), 2959-2968, doi:10.1021/es503640k, Institutional Repository
Huntscha,S.; Hofstetter,T.B.; Schymanski,E.L.; Spahr,S.; Hollender,J. (2014) Biotransformation of benzotriazoles: Insights from transformation product identification and compound-specific isotope analysis, Environmental Science and Technology, 48(8), 4435-4443, doi:10.1021/es405694z, Institutional Repository
Kerber,A.; Laue,R.; Meringer,M.; Rücker,C.; Schymanski,E.L. (2014) Mathematical chemistry and chemoinformatics. Structure generation, elucidation and quantitative structure-property relationships, 491 pp, Institutional Repository
Schymanski,E.L.; Jeon,J.; Gulde,R.; Fenner,K.; Ruff,M.; Singer,H.P.; Hollender,J. (2014) Identifying small molecules viahHigh resolution mass spectrometry: Communicating confidence, Environmental Science and Technology, 48(4), 2097-2098, doi:10.1021/es5002105, Institutional Repository
Schymanski,E.L.; Singer,H.P.; Longrée,P.; Loos,M.; Ruff,M.; Stravs,M.A.; Ripollés Vidal,C.; Hollender,J. (2014) Strategies to characterize polar organic contamination in wastewater: Exploring the capability of high resolution mass spectrometry, Environmental Science and Technology, 48(3), 1811-1818, doi:10.1021/es4044374, Institutional Repository
Schymanski,E.L.; Singer,H.P.; Slobodnik,J.; Ipolyi,I.M.; Oswald,P.; Krauss,M.; Schulze,T.; Haglund,P.; Letzel,T.; Grosse,S.; Thomaidis,N.S.; Bletsou,A.; Zwiener,C.; Ibáñez,M.; Portolés,T.; de Boer,R.; Reid,M.J.; Onghena,M.; Kunkel,U.; Schulz,W.; Guillon,A.; Noyon,N.; Leroy,G.; Bados,P.; Bogialli,S.; Stipanicev,D.; Rostkowski,P.; Hollender,J. (2015) Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis, Analytical and Bioanalytical Chemistry, 407(21), 6237-6255, doi:10.1007/s00216-015-8681-7, Institutional Repository
Schymanski,E.L.; Neumann,S. (2013) CASMI: And the winner is ..., Metabolites, 3(2), 412-439, Institutional Repository
Schymanski,E.L.; Gallampois,C.M.J.; Krauss,M.; Meringer,M.; Neumann,S.; Schulze,T.; Wolf,S.; Brack,W. (2012) Consensus structure elucidation combining GC/EI-MS, structure generation, and calculated properties, Analytical Chemistry, 84(7), 3287-3295, doi:10.1021/ac203471y, Institutional Repository
Gago-Ferrero,P.; Schymanski,E.L.; Bletsou,A.A.; Aalizadeh,R.; Hollender,J.; Thomaidis,N.S. (2015) Extended suspect and non-target strategies to characterize emerging polar organic contaminants in raw wastewater with LC-HRMS/MS, Environmental Science and Technology, 49(20), 12333-12341, doi:10.1021/acs.est.5b03454, Institutional Repository
Stravs,M.A.; Schymanski,E.L.; Singer,H.P.; Hollender,J. (2013) Automatic recalibration and processing of tandem mass spectra using formula annotation, Journal of Mass Spectrometry, 48(1), 89-99, doi:10.1002/jms.3131, Institutional Repository

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Address

E-Mail: emma.schymanski@eawag.ch
Phone: +41 58 765 5537
Fax: +41 58 765 5802
Address: Eawag
Überlandstrasse 133
8600 Dübendorf
Office: BU E20

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