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Dr. Emma Schymanski

Associate professor / Chief scientist 2 - FNR ATTRACT Fellow

Faculty or Centre Luxembourg Centre for Systems Biomedicine
Department Environmental Cheminformatics
Postal Address Université du Luxembourg
6, avenue du Swing
L-4367 Belvaux
Campus Office BioTech II, 1.18
Email
Telephone (+352) 46 66 44 5616
Fax (+352) 46 66 44 35616

Principal Investigator in the Environmental Cheminformatics group (Schymanski Lab)

 

Last updated on: Thursday, 06 August 2020

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2020

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See detailEvaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening
Albergamo, Vittorio; Escher, Beate I.; Schymanski, Emma; Helmus, Rick; Dingemans, Milou M. L.; Cornelissen, Emile R.; Kraak, Michiel H. S.; Hollender, Juliane; de Voogt, Pim

in Environmental Science: Water Research & Technology (2020), 6(1), 103--116

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See detailComputational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051)
Böcker, Sebastian; Broeckling, Corey; Schymanski, Emma; Zamboni, Nicola

in Dagstuhl Reports (2020)

See detailPubChemLite for Exposomics
Bolton, Evan; Schymanski, Emma; Kondic, Todor; Thiessen, Paul; Zhang, Jeff

Computer development (2020)

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See detailThe NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!
Dulio, Valeria; Koschorreck, Jan; van Bavel, Bert; van den Brink, Paul; Hollender, Juliane; Munthe, John; Schlabach, Martin; Aalizadeh, Reza; Agerstrand, Marlene; Ahrens, Lutz; Allan, Ian; Alygizakis, Nikiforos; Barcelo, Damia; Bohlin-Nizzetto, Pernilla; Boutroup, Susanne; Brack, Werner; Bressy, Adèle; Christensen, Jan H.; Cirka, Lubos; Covaci, Adrian; Derksen, Anja; Deviller, Geneviève; Dingemans, Milou M. L.; Engwall, Magnus; Fatta-Kassinos, Despo; Gago-Ferrero, Pablo; Hernández, Félix; Herzke, Dorte; Hilscherová, Klára; Hollert, Henner; Junghans, Marion; Kasprzyk-Hordern, Barbara; Keiter, Steffen; Kools, Stefan A. E.; Kruve, Anneli; Lambropoulou, Dimitra; Lamoree, Marja; Leonards, Pim; Lopez, Benjamin; López de Alda, Miren; Lundy, Lian; Makovinská, Jarmila; Marigómez, Ionan; Martin, Jonathan W.; McHugh, Brendan; Miège, Cécile; O’Toole, Simon; Perkola, Noora; Polesello, Stefano; Posthuma, Leo; Rodriguez-Mozaz, Sara; Roessink, Ivo; Rostkowski, Pawel; Ruedel, Heinz; Samanipour, Saer; Schulze, Tobias; Schymanski, Emma; Sengl, Manfred; Tarábek, Peter; Ten Hulscher, Dorien; Thomaidis, Nikolaos; Togola, Anne; Valsecchi, Sara; van Leeuwen, Stefan; von der Ohe, Peter; Vorkamp, Katrin; Vrana, Branislav; Slobodnik, Jaroslav

in Environmental Sciences Europe (2020), 32(1), 1--11

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See detailTracking complex mixtures of chemicals in our changing environment
Escher, Beate I.; Stapleton, Heather M.; Schymanski, Emma

in Science (2020), 367(6476), 388--392

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See detailpatRoon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-target Screening
Helmus, Rick; ter Laak, Thomas; van Wezel, Annemarie; de Voogt, Pim; Schymanski, Emma

E-print/Working paper (2020)

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See detailStudying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale
Ludwig, Marcus; Broeckling, Corey D.; Dorrestein, Pieter C.; Dührkop, Kai; Schymanski, Emma; Böcker, Sebastian; Nothias, Louis-Felix

in Journal of the American Society for Mass Spectrometry (2020)

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See detailMining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation
Ludwig, Marcus; Broeckling, Corey D.; Dorrestein, Pieter; Dührkop, Kai; Schymanski, Emma; Böcker, Sebastian; Nothias, Louis-Felix

E-print/Working paper (2020)

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See detailA European proposal for quality control and quality assurance of tandem mass spectral libraries
Oberacher, Herbert; Sasse, Michael; Antignac, Jean-Philippe; Guitton, Yann; Debrauwer, Laurent; Jamin, Emilien L.; Schulze, Tobias; Krauss, Martin; Covaci, Adrian; Caballero-Casero, Noelia; Rousseau, Kathleen; Damont, Annelaure; Fenaille, François; Lamoree, Marja; Schymanski, Emma

in Environmental Sciences Europe (2020), 32(1), 1--19

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See detailUpdate on NORMAN-SLE / SusDat for NORMAN-CWG-NTS Meeting (17 Nov 2020)
Schymanski, Emma

Scientific Conference (2020, November 17)

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See detailMeasuring the Environmental Exposome (ISES2020)
Schymanski, Emma

Scientific Conference (2020, September 21)

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See detailSchadstoffen auf der Spur mit Umweltcheminformatik
Schymanski, Emma

Scientific Conference (2020, September 17)

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See detailVirtual Podium Keynote: Compound Identification and Exposomics: DIY Databases?
Schymanski, Emma; Bolton, Evan; Helmus, Rick; Kondic, Todor; Thiessen, Paul; Zhang, Jian Jeff

Presentation (2020, April 10)

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See detailEmpowering Large Chemical Knowledge Bases for Exposomics: PubChemLite Meets MetFrag
Schymanski, Emma; Kondic, Todor; Neumann, Steffen; Thiessen, Paul; Zhang, Jian; Bolton, Evan

E-print/Working paper (2020)

See detailEnvironmental Cheminformatics: Case study of Thirdhand Smoke in House Dust
Schymanski, Emma; Torres, Sonia; Ramirez, Noeia

Presentation (2020, January 23)

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See detailExpanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
Singh, Randolph; Chao, Alex; Phillips, Katherine A.; Xia, Xin Rui; Shea, Damian; Sobus, Jon R.; Schymanski, Emma; Ulrich, Elin M.

in Analytical and Bioanalytical Chemistry (2020)

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See detailThe exposome and health: Where chemistry meets biology
Vermeulen, Roel; Schymanski, Emma; Barabási, Albert-László; Miller, Gary W.

in Science (2020), 367(6476), 392--396

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See detailInteractive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service
Wang, Mingxun; Rogers, Simon; Bittremieux, Wout; Chen, Christopher; Dorrestein, Pieter C.; Schymanski, Emma; Schulze, Tobias; Neumann, Steffen; Meier, Rene

E-print/Working paper (2020)

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2019

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See detailNon-target screening reveals time trends of polar micropollutants in a riverbank filtration system
Albergamo, Vittorio; Schollée, Jennifer E.; Schymanski, Emma; Helmus, Rick; Timmer, Harrie; Hollender, Juliane; de Voogt, Pim

in Environmental Science and Technology (2019), 53(13), 7584-7594

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See detailFuture water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures
Altenburger, Rolf; Brack, Werner; Burgess, Robert M.; Busch, Wibke; Escher, Beate I.; Focks, Andreas; Mark Hewitt, L.; Jacobsen, Bo N.; de Alda, Miren López; Ait-Aissa, Selim; Backhaus, Thomas; Ginebreda, Antoni; Hilscherová, Klára; Hollender, Juliane; Hollert, Henner; Neale, Peta A.; Schulze, Tobias; Schymanski, Emma; Teodorovic, Ivana; Tindall, Andrew J.; de Aragão Umbuzeiro, Gisela; Vrana, Branislav; Zonja, Bozo; Krauss, Martin

in Environmental Sciences Europe (2019), 31(1), 12

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See detailLet us empower the WFD to prevent risks of chemical pollution in European rivers and lakes
Brack, Werner; Ait-Aissa, Selim; Altenburger, Rolf; Cousins, Ian; Dulio, Valeria; Escher, Beate; Focks, Andreas; Ginebreda, Antoni; Hering, Daniel; Hilscherová, Klára; Schymanski, Emma; others

in Environmental Sciences Europe (2019), 31(1), 1-3

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See detailStrengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment
Brack, Werner; Ait-Aissa, Selim; Backhaus, Thomas; Birk, Sebastian; Barceló, Damià; Burgess, Rob; Cousins, Ian; Dulio, Valeria; Escher, Beate I.; Focks, Andreas; Schymanski, Emma; others

in Environmental Sciences Europe (2019), 31(1), 1--9

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See detailHigh-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources
Brack, Werner; Hollender, Juliane; de Alda, Miren López; Müller, Christin; Schulze, Tobias; Schymanski, Emma; Slobodnik, Jaroslav; Krauss, Martin

in Environmental Sciences Europe (2019), 31(1), 62

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See detailOntology-based metabolomics data integration with quality control
Buendia, Patricia; Bradley, Ray M.; Taylor, Thomas J.; Schymanski, Emma; Patti, Gary J.; Kabuka, Mansur R.

in Bioanalysis (2019), 11(12), 1139-1154

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See detailThe role of analytical chemistry in exposure science: Focus on the aquatic environment
Hernández, F.; Bakker, J.; Bijlsma, L.; Boer, J. De; Botero-Coy, A. M.; Bruin, Y. Bruinen De; Fischer, S.; Hollender, J.; Kasprzyk-Hordern, B.; Lamoree, M.; López, F. J.; Laak, T. L. Ter; Leerdam, J. A. Van; Sancho, J. V.; Schymanski, Emma; Voogt, P. De; Hogendoorn, E. A.

in Chemosphere (2019), 222

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See detailSupporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
Ruttkies, Christoph; Schymanski, Emma; Strehmel, Nadine; Hollender, Juliane; Neumann, Steffen; Williams, Antony J.; Krauss, Martin

in Analytical and bioanalytical chemistry (2019), 411(19), 4683-4700

See detailSWEMSA 2019: Finding Small Molecules in Big Data
Schymanski, Emma

Presentation (2019)

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See detailConnecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges
Schymanski, Emma; Baker, Nancy C.; Williams, Antony J; Singh, Randolph; Trezzi, Jean-Pierre; Kolber, Pierre Luc; Wilmes, Paul; Krüger, Rejko; Paczia, Nicole; Linster, Carole; Balling, Rudi

in Environmental Science. Processes and Impacts (2019)

See detailIdentifying Small Molecules in Untargeted Exposomics Data: A case study of Thirdhand Smoke
Schymanski, Emma; Torres, Sonia; Ramirez, Noelia

Scientific Conference (2019)

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See detailExploring open cheminformatics approaches for categorizing per-and polyfluoroalkyl substances (PFASs)
Sha, Bo; Schymanski, Emma; Ruttkies, Christoph; Cousins, Ian T.; Wang, Zhanyun

in Environmental Science. Processes and Impacts (2019), 21(11), 1835--1851

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See detailEstablish data infrastructure to compile and exchange environmental screening data on a European scale
Slobodnik, Jaroslav; Hollender, Juliane; Schulze, Tobias; Schymanski, Emma; Brack, Werner

in Environmental Sciences Europe (2019), 31(1), 65

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See detailThe metaRbolomics Toolbox in Bioconductor and beyond
Stanstrup, Jan; Broeckling, Corey D.; Helmus, Rick; Hoffmann, Nils; Mathé, Ewy; Naake, Thomas; Nicolotti, Luca; Peters, Kristian; Rainer, Johannes; Salek, Reza M.; Schymanski, Emma; others

in Metabolites (2019), 9(10), 200

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2018

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See detailExploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry.
Alygizakis, Nikiforos A.; Samanipour, Saer; Hollender, Juliane; Ibanez, Maria; Kaserzon, Sarit; Kokkali, Varvara; van Leerdam, Jan A.; Mueller, Jochen F.; Pijnappels, Martijn; Reid, Malcolm J.; Schymanski, Emma; Slobodnik, Jaroslav; Thomaidis, Nikolaos S.; Thomas, Kevin V.

in Environmental science & technology (2018), 52(9), 5135-5144

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See detailExpanding the use of spectral libraries in proteomics.
Deutsch, Eric W.; Perez-Riverol, Yasset; Chalkley, Robert J.; Wilhelm, Mathias; Tate, Stephen; Sachsenberg, Timo; Walzer, Mathias; Kall, Lukas; Delanghe, Bernard; Bocker, Sebastian; Schymanski, Emma; Wilmes, Paul; Dorfer, Viktoria; Kuster, Bernhard; Volders, Pieter-Jan; Jehmlich, Nico; Vissers, Johannes P. C.; Wolan, Dennis W.; Wang, Ana Y.; Mendoza, Luis; Shofstahl, Jim; Dowsey, Andrew W.; Griss, Johannes; Salek, Reza M.; Neumann, Steffen; Binz, Pierre-Alain; Lam, Henry; Vizcaino, Juan Antonio; Bandeira, Nuno; Rost, Hannes

in Journal of proteome research (2018)

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See detailMind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.
Frainay, Clement; Schymanski, Emma; Neumann, Steffen; Merlet, Benjamin; Salek, Reza M.; Jourdan, Fabien; Yanes, Oscar

in Metabolites (2018), 8(3),

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See detailPerformance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.
Hu, Meng; Muller, Erik; Schymanski, Emma; Ruttkies, Christoph; Schulze, Tobias; Brack, Werner; Krauss, Martin

in Analytical and bioanalytical chemistry (2018), 410(7), 1931-1941

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See detail"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.
McEachran, Andrew D.; Mansouri, Kamel; Grulke, Chris; Schymanski, Emma; Ruttkies, Christoph; Williams, Antony J.

in Journal of cheminformatics (2018), 10(1), 45

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See detailAnnotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
Oberacher, Herbert; Reinstadler, Vera; Kreidl, Marco; Stravs, Michael A.; Hollender, Juliane; Schymanski, Emma

in Metabolites (2018), 9(1 3),

See detailFinding Small Molecules in Big Data - Analytica Munich
Schymanski, Emma; Williams, Antony J.

Scientific Conference (2018)

See detailCommunity Resources Connecting Chemistry and Toxicity Knowledge to Environmental Observations
Schymanski, Emma; Williams, Antony J.

Scientific Conference (2018)

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2017

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See detailDark Matter in host-microbiome metabolomics: Tackling the unknowns-A review
Peisl, Beatrice Yasmin Loulou; Schymanski, Emma; Wilmes, Paul

in Analytica Chimica Acta (2017)

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