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Prof. 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

Principal Investigator in the Environmental Cheminformatics group (Schymanski Lab)

 

Last updated on: Thursday, 06 August 2020

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2023

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See detailTowards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants
Alygizakis, Nikiforos; Lestremau, Francois; Gago-Ferrero, Pablo; Gil-Solsona, Rubén; Arturi, Katarzyna; Hollender, Juliane; Schymanski, Emma; Dulio, Valeria; Slobodnik, Jaroslav; Thomaidis, Nikolaos S.

in TrAC: Trends in Analytical Chemistry (2023), 159

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See detailAvoiding the Next Silent Spring: Our Chemical Past, Present, and Future
Arp, Hans Peter H.; Aurich, Dagny; Schymanski, Emma; Sims, Kerry; Hale, Sarah E.

in Environmental Science and Technology (2023)

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See detailFAIR Game
Schymanski, Emma

in Analytical Scientist (2023)

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See detailZeroPM Webinar: Are there really 6 million PFAS in PubChem?
Schymanski, Emma; Bolton, Evan

Presentation (2023, March 22)

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See detailWater science must be Open Science
Schymanski, Emma; Schymanski, Stanislaus

in Nature Water (2023), 1(1), 4--6

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2022

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See detailJoint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data
Bach, Eric; Schymanski, Emma; Rousu, Juho

in Nature Machine Intelligence (2022), 4(12), 1224--1237

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See detailExtraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS
Barnabas, Shadrack J.; Böhme, Timo; Boyer, Stephen K.; Irmer, Matthias; Ruttkies, Christoph; Wetherbee, Ian; Kondic, Todor; Schymanski, Emma; Weber, Lutz

in Digital Discovery (2022)

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See detailOpen Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics
Bittremieux, Wout; Avalon, Nicole E.; Thomas, Sydney P.; Kakhkhorov, Sarvar A.; Aksenov, Alexander A.; Gomes, Paulo Wender P.; Aceves, Christine M.; Caraballo Rodríguez, Andrés Mauricio; Gauglitz, Julia M.; Gerwick, William H.; Jarmusch, Alan K.; Kaddurah-Daouk, Rima F.; Kang, Kyo Bin; Kim, Hyun Woo; Kondic, Todor; Mannochio-Russo, Helena; Meehan, Michael J.; Melnik, Alexey V.; Nothias, Louis-Felix; O’Donovan, Claire; Panitchpakdi, Morgan; Petras, Daniel; Schmid, Robin; Schymanski, Emma; van der Hooft, Justin J. J.; Weldon, Kelly C.; Yang, Heejung; Zemlin, Jasmine; Wang, Mingxun; Dorrestein, Pieter C.

Report (2022)

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See detailOne planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste
Brack, Werner; Barcelo Culleres, Damia; Boxall, Alistair B. A.; Budzinski, Hélène; Castiglioni, Sara; Covaci, Adrian; Dulio, Valeria; Escher, Beate I.; Fantke, Peter; Kandie, Faith; Fatta-Kassinos, Despo; Hernández, Félix J.; Hilscherová, Klara; Hollender, Juliane; Hollert, Henner; Jahnke, Annika; Kasprzyk-Hordern, Barbara; Khan, Stuart J.; Kortenkamp, Andreas; Kümmerer, Klaus; Lalonde, Brice; Lamoree, Marja H.; Levi, Yves; Lara Martín, Pablo Antonio; Montagner, Cassiana C.; Mougin, Christian; Msagati, Titus; Oehlmann, Jörg; Posthuma, Leo; Reid, Malcolm; Reinhard, Martin; Richardson, Susan D.; Rostkowski, Pawel; Schymanski, Emma; Schneider, Flurina; Slobodnik, Jaroslav; Shibata, Yasuyuki; Snyder, Shane Allen; Fabriz Sodré, Fernando; Teodorovic, Ivana; Thomas, Kevin V.; Umbuzeiro, Gisela A.; Viet, Pham Hung; Yew-Hoong, Karina Gin; Zhang, Xiaowei; Zuccato, Ettore

in Environmental Sciences Europe (2022), 34(1), 21

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See detailCommunicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry
Charbonnet, Joseph A.; McDonough, Carrie A.; Xiao, Feng; Schwichtenberg, Trever; Cao, Dunping; Kaserzon, Sarit; Thomas, Kevin V.; Dewapriya, Pradeep; Place, Benjamin J.; Schymanski, Emma; Field, Jennifer A.; Helbling, Damian E.; Higgins, Christopher P.

in Environmental Science Technology Letters (2022), 0(0),

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See detailDevelopment and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy
Frigerio, Gianfranco; Moruzzi, Camilla; Mercadante, Rosa; Schymanski, Emma; Fustinoni, Silvia

in Molecules (2022), 27(8), 2580

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See detailpatRoon 2.0: Improved non-target analysis workflows including automated transformation product screening
Helmus, Rick; van de Velde, Bas; Brunner, Andrea M.; ter Laak, Thomas L.; van Wezel, Annemarie P.; Schymanski, Emma

in Journal of Open Source Software (2022), 7(71), 4029

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See detailDiscovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches
Krier, Jessy; Singh, Randolph R.; Kondic, Todor; Lai, Adelene; Diderich, Philippe; Zhang, Jian; Thiessen, Paul A.; Bolton, Evan E.; Schymanski, Emma

in Environment International (2022), 158

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See detailThe Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)
Lai, Adelene; Clark, Alex; Escher, Beate; Fernandez, Marc; McEwen, Leah; Tian, Zhenyu; Wang, Zhanyun; Schymanski, Emma

in Environmental Science and Technology (2022)

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See detailAn algorithm to classify homologous series within compound datasets
Lai, Adelene; Schaub, Jonas; Steinbeck, Christoph; Schymanski, Emma

in Journal of Cheminformatics (2022), 14(85),

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See detailEnhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility
Menger, Frank; Celma, Alberto; Schymanski, Emma; Lai, Foon Yin; Bijlsma, Lubertus; Wiberg, Karin; Hernández, Félix; Sancho, Juan V.; Ahrens, Lutz

in Environment International (2022), 170

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See detailThe NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
Mohammed Taha, Hiba; Aalizadeh, Reza; Alygizakis, Nikiforos; Antignac, Jean-Philippe; Arp, Hans Peter H.; Bade, Richard; Baker, Nancy; Belova, Lidia; Bijlsma, Lubertus; Bolton, Evan E.; Brack, Werner; Celma, Alberto; Chen, Wen-Ling; Cheng, Tiejun; Chirsir, Parviel; Čirka, Ľuboš; D’Agostino, Lisa A.; Djoumbou Feunang, Yannick; Dulio, Valeria; Fischer, Stellan; Gago-Ferrero, Pablo; Galani, Aikaterini; Geueke, Birgit; Głowacka, Natalia; Glüge, Juliane; Groh, Ksenia; Grosse, Sylvia; Haglund, Peter; Hakkinen, Pertti J.; Hale, Sarah E.; Hernandez, Felix; Janssen, Elisabeth M.-L.; Jonkers, Tim; Kiefer, Karin; Kirchner, Michal; Koschorreck, Jan; Krauss, Martin; Krier, Jessy; Lamoree, Marja H.; Letzel, Marion; Letzel, Thomas; Li, Qingliang; Little, James; Liu, Yanna; Lunderberg, David M.; Martin, Jonathan W.; McEachran, Andrew D.; McLean, John A.; Meier, Christiane; Meijer, Jeroen; Menger, Frank; Merino, Carla; Muncke, Jane; Muschket, Matthias; Neumann, Michael; Neveu, Vanessa; Ng, Kelsey; Oberacher, Herbert; O’Brien, Jake; Oswald, Peter; Oswaldova, Martina; Picache, Jaqueline A.; Postigo, Cristina; Ramirez, Noelia; Reemtsma, Thorsten; Renaud, Justin; Rostkowski, Pawel; Rüdel, Heinz; Salek, Reza M.; Samanipour, Saer; Scheringer, Martin; Schliebner, Ivo; Schulz, Wolfgang; Schulze, Tobias; Sengl, Manfred; Shoemaker, Benjamin A.; Sims, Kerry; Singer, Heinz; Singh, Randolph R.; Sumarah, Mark; Thiessen, Paul A.; Thomas, Kevin V.; Torres, Sonia; Trier, Xenia; van Wezel, Annemarie P.; Vermeulen, Roel C. H.; Vlaanderen, Jelle J.; von der Ohe, Peter C.; Wang, Zhanyun; Williams, Antony J.; Willighagen, Egon L.; Wishart, David S.; Zhang, Jian; Thomaidis, Nikolaos S.; Hollender, Juliane; Slobodnik, Jaroslav; Schymanski, Emma

in Environmental Sciences Europe (2022), 34(1), 104

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See detailPaths to Cheminformatics: Q\&A with Norberto Sánchez-Cruz and Emma Schymanski
Sánchez-Cruz, Norberto; Schymanski, Emma

in Journal of Cheminformatics (2022), 14(1), 51

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See detailGlobal Challenges: Opening up Chemistry, Pandemics, and Air Pollution
Schymanski, Emma

in ACS Environmental Au (2022), 2(4), 287--289

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See detailStudying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study
Talavera Andujar, Begona; Aurich, Dagny; Aho, Velma; Singh, Randolph R.; Cheng, Tiejun; Zaslavsky, Leonid; Bolton, Evan E.; Mollenhauer, Brit; Wilmes, Paul; Schymanski, Emma

in Analytical and Bioanalytical Chemistry (2022)

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See detailAn archaeal compound as a driver of Parkinson’s disease pathogenesis
Trezzi, Jean-Pierre; Aho, Velma; Jäger, Christian; Schade, Sebastian; Janzen, Annette; Hickl, Oskar; Kunath, Benoit; Thomas, Melanie; Schmit, Kristopher; Garcia, Pierre; Sciortino, Alessia; Martin-Gallausiaux, Camille; Halder, Rashi; Huarte, Oihane Uriarte; Heurtaux, Tony; Heins-Marroquin, Ursula; Gomez-Giro, Gemma; Weidenbach, Katrin; Delacour, Lea; Laczny, Cedric Christian; Novikova, Polina; Ramiro-Garcia, Javier; Singh, Randolph; Andújar, Begoña Talavera; Lebrun, Laura; Daujeumont, Annegrait; Habier, Janine; Dong, Xiangyi; Gavotto, Floriane; Heintz-Buschart, Anna; Schneider, Jochen; Jehmlich, Nico; Bergen, Martin Von; Schymanski, Emma; Schmitz, Ruth; Schwamborn, Jens Christian; Glaab, Enrico; Linster, Carole; Kitami, Toshimori; Buttini, Manuel; May, Patrick; Trenkwalder, Claudia; Oertel, Wolfgang; Mollenhauer, Brit; Wilmes, Paul

E-print/Working paper (2022)

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See detailMolecular mechanisms defining penetrance of LRRK2-associated Parkinson’s disease
Trinh, Joanne; Schymanski, Emma; Smajic, Semra; Kasten, Meike; Sammler, Esther; Grünewald, Anne

in Medizinische Genetik (2022), 34(2), 103--116

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2021

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See detailDevelopment and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
Aalizadeh, Reza; Alygizakis, Nikiforos A.; Schymanski, Emma; Krauss, Martin; Schulze, Tobias; Ibáñez, María; McEachran, Andrew D.; Chao, Alex; Williams, Antony J.; Gago-Ferrero, Pablo; Covaci, Adrian; Moschet, Christoph; Young, Thomas M.; Hollender, Juliane; Slobodnik, Jaroslav; Thomaidis, Nikolaos S.

in Analytical Chemistry (2021), 93(33), 11601--11611

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See detailHistorical Exposomics and High Resolution Mass Spectrometry
Aurich, Dagny; Miles, Owen; Schymanski, Emma

in Exposome (2021), 00(0),

See detailRecent analytical methods for risk assessment of emerging contaminants in ecosystems
Bataineh, Mahmoud; Schymanski, Emma; Gallampois, Christine M. J.

in Pollution Assessment for Sustainable Practices in Applied Sciences and Engineering (2021)

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See detailpatRoon: open source software platform for environmental mass spectrometry based non-target screening
Helmus, Rick; ter Laak, Thomas L.; van Wezel, Annemarie P.; de Voogt, Pim; Schymanski, Emma

in Journal of Cheminformatics (2021), 13(1), 1

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See detailDiscovering Pesticides and their Transformation Products in Luxembourg Waters using Open Cheminformatics Approaches
Krier, Jessy; Singh, Randolph; Kondic, Todor; Lai, Adelene; Diderich, Philippe; Zhang, Jian; Thiessen, Paul A.; Bolton, Evan E.; Schymanski, Emma

E-print/Working paper (2021)

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See detailDiscovering Pesticides, Pharmaceuticals TPs in Luxembourg Waters using Open Cheminformatics Approaches
Krier, Jessy; Singh, Randolph R.; Kondic, Todor; Lai, Adelene; Diderich, Philippe; Zhang, Jian Jeff; Thiessen, Paul A.; Bolton, Evan E.; Schymanski, Emma

Scientific Conference (2021, June 24)

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See detailRetrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows
Lai, Adelene; Singh, Randolph; Kovalova, Lubomira; Jaeggi, Oliver; Kondic, Todor; Schymanski, Emma

in Environmental Sciences Europe (2021), 33(1), 43

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See detailELIXIR and Toxicology: a community in development
Martens, Marvin; Stierum, Rob; Schymanski, Emma; Evelo, Chris T.; Aalizadeh, Reza; Aladjov, Hristo; Arturi, Kasia; Audouze, Karine; Babica, Pavel; Berka, Karel; Bessems, Jos; Blaha, Ludek; Bolton, Evan E.; Cases, Montserrat; Damalas, Dimitrios Ε.; Dave, Kirtan; Dilger, Marco; Exner, Thomas; Geerke, Daan P.; Grafström, Roland; Gray, Alasdair; Hancock, John M.; Hollert, Henner; Jeliazkova, Nina; Jennen, Danyel; Jourdan, Fabien; Kahlem, Pascal; Klanova, Jana; Kleinjans, Jos; Kondic, Todor; Kone, Boï; Lynch, Iseult; Maran, Uko; Martinez Cuesta, Sergio; Ménager, Hervé; Neumann, Steffen; Nymark, Penny; Oberacher, Herbert; Ramirez, Noelia; Remy, Sylvie; Rocca-Serra, Philippe; Salek, Reza M.; Sallach, Brett; Sansone, Susanna-Assunta; Sanz, Ferran; Sarimveis, Haralambos; Sarntivijai, Sirarat; Schulze, Tobias; Slobodnik, Jaroslav; Spjuth, Ola; Tedds, Jonathan; Thomaidis, Nikolaos; Weber, Ralf J. M.; van Westen, Gerard J. P.; Wheelock, Craig E.; Williams, Antony J.; Witters, Hilda; Zdrazil, Barbara; Županič, Anže; Willighagen, Egon L.

in F1000Research (2021), 10

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See detailAn annotation database for chemicals of emerging concern in exposome research
Meijer, Jeroen; Lamoree, Marja; Hamers, Timo; Antignac, Jean-Philippe; Hutinet, Sébastien; Debrauwer, Laurent; Covaci, Adrian; Huber, Carolin; Krauss, Martin; Walker, Douglas I.; Schymanski, Emma; Vermeulen, Roel; Vlaanderen, Jelle

in Environment International (2021), 152

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See detailFinding Small Molecules and their Metabolites in Big Data
Schymanski, Emma

Presentation (2021, December 15)

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See detailExploring the Exposomewith HPC
Schymanski, Emma

Presentation (2021, November 10)

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See detailUpdate on NORMAN-SusDat NORMAN-SLE (Suspect List Exchange)
Schymanski, Emma

Scientific Conference (2021, September 14)

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See detailIdentifying Exposome Chemicals: Measured Data Metadata, Metabolism and More …
Schymanski, Emma

Scientific Conference (2021, September 10)

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See detailCheminformatics and Mass Spectrometry meets Clinical Metabolomics
Schymanski, Emma

Scientific Conference (2021, September 01)

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See detailOpen Science @LCSB-ECI
Schymanski, Emma

Presentation (2021, June 17)

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See detailDefining a Manageable, Dynamic Chemical Space for Exposomics
Schymanski, Emma

Scientific Conference (2021, April 27)

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See detailMeet the ECI Team!
Schymanski, Emma

Presentation (2021, March 11)

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See detailCheminformatics and the Exposome in Health and Disease
Schymanski, Emma; Aurich, Dagny

Scientific Conference (2021, April 10)

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See detailFAIR chemical structures in the Journal of Cheminformatics
Schymanski, Emma; Bolton, Evan E.

in Journal of Cheminformatics (2021), 13(1), 50

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See detailEmpowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag
Schymanski, Emma; Kondic, Todor; Neumann, Steffen; Thiessen, Paul A.; Zhang, Jian; Bolton, Evan E.

in Journal of Cheminformatics (2021), 13(1), 19

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See detailOccurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters
Singh, Randolph; Lai, Adelene; Krier, Jessy; Kondic, Todor; Diderich, Philippe; Schymanski, Emma

E-print/Working paper (2021)

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See detailOccurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters
Singh, Randolph; Lai, Adelene; Krier, Jessy; Kondic, Todor; Diderich, Philippe; Schymanski, Emma

in ACS Environmental Au (2021)

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See detailLIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort
Usnich, Tatiana; Vollstedt, Eva-Juliane; Schell, Nathalie; Skrahina, Volha; Bogdanovic, Xenia; Gaber, Hanaa; Förster, Toni M.; Heuer, Andreas; Koleva-Alazeh, Natalia; Csoti, Ilona; Basak, Ayse Nazli; Ertan, Sibel; Genc, Gencer; Bauer, Peter; Lohmann, Katja; Grünewald, Anne; Schymanski, Emma; Trinh, Joanne; Schaake, Susen; Berg, Daniela; Gruber, Doreen; Isaacson, Stuart H.; Kühn, Andrea A.; Mollenhauer, Brit; Pedrosa, David J.; Reetz, Kathrin; Sammler, Esther M.; Valente, Enza Maria; Valzania, Franco; Volkmann, Jens; Zittel, Simone; Brüggemann, Norbert; Kasten, Meike; Rolfs, Arndt; Klein, Christine; Group, The Lipad Study

in Frontiers in Neurology (2021), 12

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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 and 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)

See detailRetrospective Non-target Analysis to Support Regulatory Water Monitoring: From Masses of Interest to Recommendations via in silico workflows
Lai, Adelene; Singh, Randolph; Kovalova, Lubomira; Jaeggi, Oliver; Kondic, Todor; Schymanski, Emma

in Environmental Sciences Europe (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 and 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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