Mitarbeitende

Emma Schymanski

Dr. Emma Schymanski

Abteilung Umweltchemie

Über mich

I have recently joined the Luxembourg Centre for Systems Biomedicine (LCSB) after 6 years of great research at Eawag. My last years at Eawag were as 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. Within the NORMAN Network I coordinate the NORMAN Suspect Exchange and curating/integrating this into the CompTox Chemistry Dashboard. Together with Steffen Neumann I founded the CASMI contest for small molecule identification in 2012, now into the fifth 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.


While at Eawag I was 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.

Collaborations outside Eawag include Markus Meringer (DLR: MOLGEN), Christoph Ruttkies (IPB: MetFrag), Steffen Neumann (IPB: MetFrag, MetFusion, RMassBank), Werner Brack, Martin Krauss, Tobias Schulze (UFZ, Dept. EDA), Annemieke Kolkman (KWR), Chris Steinbeck (EBI, Jena), Nikos Thomaidis and Reza Aalizadeh (U. Athens) and Antony Williams (US EPA, Chemistry Dashboard).

I am a member of the NORMAN Network and the Metabolite Identification and Computational Mass Spectrometry Task Groups of the Metabolomics Society. I co-guest-edited the CASMI Special Issue in Metabolites. I co-organised the Computational Metabolomics Dagstuhl Seminar in 2015, NonTarget2016 in Ascona Switzerland, as well as the upcoming 2017 Computational Metabolomics Dagstuhl Seminar.


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Projekte

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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Ausgewählte Publikationen

Schymanski, E. L.; Williams, A. J. (2017) Open science for identifying “known unknown” chemicals, Environmental Science and Technology, 51(10), 5357-5359, doi:10.1021/acs.est.7b01908, Institutional Repository
Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; Rousu, J.; Shen, H.; Tsugawa, H.; Sajed, T.; Fiehn, O.; Ghesquière, B.; Neumann, S. (2017) Critical assessment of small molecule identification 2016: automated methods, Journal of Cheminformatics, 9, 1-21, doi:10.1186/s13321-017-0207-1, Institutional Repository
Wohlgemuth, G.; Mehta, S. S.; Mejia, R. F.; Neumann, S.; Pedrosa, D.; Pluskal, T.; Schymanski, E. L.; Willighagen, E. L.; Wilson, M.; Wishart, D. S.; Arita, M.; Dorrestein, P. C.; Bandeira, N.; Wang, M.; Schulze, T.; Salek, R. M.; Steinbeck, C.; Nainala, V. C.; Mistrik, R.; Nishioka, T.; Fiehn, O. (2016) SPLASH, a hashed identifier for mass spectra, Nature Biotechnology, 34(11), 1099-1101, doi:10.1038/nbt.3689, Institutional Repository
Ruttkies, C.; Schymanski, E. L.; Wolf, S.; Hollender, J.; Neumann, S. (2016) MetFrag relaunched: Incorporating strategies beyond in silico fragmentation, Journal of Cheminformatics, 8, 3 (16 pp.), doi:10.1186/s13321-016-0115-9, Institutional Repository
Metz, T. O.; Baker, E. S.; Schymanski, E. L.; Renslow, R. S.; Thomas, D. G.; Causon, T. J.; Webb, I. K.; Hann, S.; Smith, R. D.; Teeguarden, J. G. (2017) Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?, Bioanalysis, 9(1), 81-98, doi:10.4155/bio-2016-0244, 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. (2014) Mathematical chemistry and chemoinformatics. Structure generation, elucidation and quantitative structure-property relationships, 491 p, doi:10.1515/9783110254075, Institutional Repository
Schymanski, E. L.; Jeon, J.; Gulde, R.; Fenner, K.; Ruff, M.; Singer, H. P.; Hollender, J. (2014) Identifying small molecules via high 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.; Stipaničev, 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.; 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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Diese Person arbeitet nicht mehr an der Eawag. Bitte wenden Sie sich an info@eawag.ch für weitere Auskünfte.

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