Works by Schymanski, Emma L.

Results: 30

Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00628-1

By:

Sánchez-Cruz, Norberto;
Schymanski, Emma L.

Publication type:

Article

FAIR chemical structures in the Journal of Cheminformatics.

Published in:

2021

By:

Schymanski, Emma L.;
Bolton, Evan E.

Publication type:

Letter

Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00489-0

By:

Schymanski, Emma L.;
Kondić, Todor;
Neumann, Steffen;
Thiessen, Paul A.;
Zhang, Jian;
Bolton, Evan E.

Publication type:

Article

patRoon: open source software platform for environmental mass spectrometry based non-target screening.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-020-00477-w

By:

Helmus, Rick;
ter Laak, Thomas L.;
van Wezel, Annemarie P.;
de Voogt, Pim;
Schymanski, Emma L.

Publication type:

Article

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies.

Published in:

Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0299-2

By:

McEachran, Andrew D.;
Mansouri, Kamel;
Grulke, Chris;
Schymanski, Emma L.;
Ruttkies, Christoph;
Williams, Antony J.

Publication type:

Article

High-throughput Saccharomyces cerevisiae cultivation method for credentialing-based untargeted metabolomics.

Published in:

Analytical & Bioanalytical Chemistry, 2023, v. 415, n. 17, p. 3415, doi. 10.1007/s00216-023-04724-5

By:

Favilli, Lorenzo;
Griffith, Corey M.;
Schymanski, Emma L.;
Linster, Carole L.

Publication type:

Article

Studying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study.

Published in:

Analytical & Bioanalytical Chemistry, 2022, v. 414, n. 25, p. 7399, doi. 10.1007/s00216-022-04207-z

By:

Talavera Andújar, Begoña;
Aurich, Dagny;
Aho, Velma T. E.;
Singh, Randolph R.;
Cheng, Tiejun;
Zaslavsky, Leonid;
Bolton, Evan E.;
Mollenhauer, Brit;
Wilmes, Paul;
Schymanski, Emma L.

Publication type:

Article

Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy.

Published in:

Molecules, 2022, v. 27, n. 8, p. N.PAG, doi. 10.3390/molecules27082580

By:

Frigerio, Gianfranco;
Moruzzi, Camilla;
Mercadante, Rosa;
Schymanski, Emma L.;
Fustinoni, Silvia

Publication type:

Article

Establish data infrastructure to compile and exchange environmental screening data on a European scale.

Published in:

Environmental Sciences Europe, 2019, v. 31, n. 1, p. N.PAG, doi. 10.1186/s12302-019-0237-6

By:

Slobodnik, Jaroslav;
Hollender, Juliane;
Schulze, Tobias;
Schymanski, Emma L.;
Brack, Werner

Publication type:

Article

Future water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures.

Published in:

Environmental Sciences Europe, 2019, v. 31, n. 1, p. 1, doi. 10.1186/s12302-019-0193-1

By:

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 L.;
Teodorovic, Ivana;
Tindall, Andrew J.

Publication type:

Article

LIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort.

Published in:

Frontiers in Neurology, 2021, v. 12, p. 1, doi. 10.3389/fneur.2021.710572

By:

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 L.;
Trinh, Joanne;
Schaake, Susen;
Berg, Daniela

Publication type:

Article

InChI isotopologue and isotopomer specifications.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00847-8

By:

Moseley, Hunter N. B.;
Rocca-Serra, Philippe;
Salek, Reza M.;
Arita, Masanori;
Schymanski, Emma L.

Publication type:

Article

An algorithm to classify homologous series within compound datasets.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00663-y

By:

Lai, Adelene;
Schaub, Jonas;
Steinbeck, Christoph;
Schymanski, Emma L.

Publication type:

Article

Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.

Published in:

Analytical & Bioanalytical Chemistry, 2020, v. 412, n. 20, p. 4931, doi. 10.1007/s00216-020-02716-3

By:

Singh, Randolph R.;
Chao, Alex;
Phillips, Katherine A.;
Xia, Xin Rui;
Shea, Damian;
Sobus, Jon R.;
Schymanski, Emma L.;
Ulrich, Elin M.

Publication type:

Article

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag.

Published in:

Analytical & Bioanalytical Chemistry, 2019, v. 411, n. 19, p. 4683, doi. 10.1007/s00216-019-01885-0

By:

Ruttkies, Christoph;
Schymanski, Emma L.;
Strehmel, Nadine;
Hollender, Juliane;
Neumann, Steffen;
Williams, Antony J.;
Krauss, Martin

Publication type:

Article

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.

Published in:

Analytical & Bioanalytical Chemistry, 2018, v. 410, n. 7, p. 1931, doi. 10.1007/s00216-018-0857-5

By:

Hu, Meng;
Müller, Erik;
Schymanski, Emma L.;
Ruttkies, Christoph;
Schulze, Tobias;
Brack, Werner;
Krauss, Martin

Publication type:

Article

Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows.

Published in:

Environmental Sciences Europe, 2021, v. 33, n. 1, p. 1, doi. 10.1186/s12302-021-00475-1

By:

Lai, Adelene;
Singh, Randolph R.;
Kovalova, Lubomira;
Jaeggi, Oliver;
Kondić, Todor;
Schymanski, Emma L.

Publication type:

Article

A European proposal for quality control and quality assurance of tandem mass spectral libraries.

Published in:

Environmental Sciences Europe, 2020, v. 32, n. 1, p. 1, doi. 10.1186/s12302-020-00314-9

By:

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 L.

Publication type:

Article

Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data.

Published in:

Environmental Sciences Europe, 2024, v. 36, n. 1, p. 1, doi. 10.1186/s12302-024-00936-3

By:

Dulio, Valeria;
Alygizakis, Nikiforos;
Ng, Kelsey;
Schymanski, Emma L.;
Andres, Sandrine;
Vorkamp, Katrin;
Hollender, Juliane;
Finckh, Saskia;
Aalizadeh, Reza;
Ahrens, Lutz;
Bouhoulle, Elodie;
Čirka, Ľuboš;
Derksen, Anja;
Deviller, Geneviève;
Duffek, Anja;
Esperanza, Mar;
Fischer, Stellan;
Fu, Qiuguo;
Gago-Ferrero, Pablo;
Haglund, Peter

Publication type:

Article

Grouping strategies for assessing and managing persistent and mobile substances.

Published in:

Environmental Sciences Europe, 2024, v. 36, n. 1, p. 1, doi. 10.1186/s12302-024-00919-4

By:

Chirsir, Parviel;
Palm, Emma H.;
Baskaran, Sivani;
Schymanski, Emma L.;
Wang, Zhanyun;
Wolf, Raoul;
Hale, Sarah E.;
Arp, Hans Peter H.

Publication type:

Article

Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg.

Published in:

Environmental Sciences Europe, 2023, v. 35, n. 1, p. 1, doi. 10.1186/s12302-023-00805-5

By:

Aurich, Dagny;
Diderich, Philippe;
Helmus, Rick;
Schymanski, Emma L.

Publication type:

Article

NORMAN guidance on suspect and non-target screening in environmental monitoring.

Published in:

Environmental Sciences Europe, 2023, v. 35, n. 1, p. 1, doi. 10.1186/s12302-023-00779-4

By:

Hollender, Juliane;
Schymanski, Emma L.;
Ahrens, Lutz;
Alygizakis, Nikiforos;
Béen, Frederic;
Bijlsma, Lubertus;
Brunner, Andrea M.;
Celma, Alberto;
Fildier, Aurelie;
Fu, Qiuguo;
Gago-Ferrero, Pablo;
Gil-Solsona, Ruben;
Haglund, Peter;
Hansen, Martin;
Kaserzon, Sarit;
Kruve, Anneli;
Lamoree, Marja;
Margoum, Christelle;
Meijer, Jeroen;
Merel, Sylvain

Publication type:

Article

MetFrag relaunched: incorporating strategies beyond in silico fragmentation.

Published in:

Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0115-9

By:

Ruttkies, Christoph;
Schymanski, Emma L.;
Wolf, Sebastian;
Hollender, Juliane;
Neumann, Steffen

Publication type:

Article

CLN3 deficiency leads to neurological and metabolic perturbations during early development.

Published in:

Life Science Alliance, 2024, v. 7, n. 3, p. 1, doi. 10.26508/lsa.202302057

By:

Heins-Marroquin, Ursula;
Singh, Randolph R.;
Perathoner, Simon;
Gavotto, Floriane;
Ruiz, Carla Merino;
Patraskaki, Myrto;
Gomez-Giro, Gemma;
Borgmann, Felix Kleine;
Meyer, Melanie;
Carpentier, Anaıs;
Warmoes, Marc O.;
Jager, Christian;
Mittelbronn, Michel;
Schwamborn, Jens C.;
Cordero-Maldonado, Maria Lorena;
Crawford, Alexander D.;
Schymanski, Emma L.;
Linster, Carole L.

Publication type:

Article

SPLASH, a hashed identifier for mass spectra.

Published in:

Nature Biotechnology, 2016, v. 34, n. 11, p. 1099, doi. 10.1038/nbt.3689

By:

Wohlgemuth, Gert;
Mehta, Sajjan S;
Mejia, Ramon F;
Neumann, Steffen;
Pedrosa, Diego;
Pluskal, Tomáš;
Schymanski, Emma L;
Willighagen, Egon L;
Wilson, Michael;
Wishart, David S;
Arita, Masanori;
Dorrestein, Pieter C;
Bandeira, Nuno;
Wang, Mingxun;
Schulze, Tobias;
Salek, Reza M;
Steinbeck, Christoph;
Nainala, Venkata Chandrasekhar;
Mistrik, Robert;
Nishioka, Takaaki

Publication type:

Article

The metaRbolomics Toolbox in Bioconductor and beyond.

Published in:

Metabolites (2218-1989), 2019, v. 9, n. 10, p. 200, doi. 10.3390/metabo9100200

By:

Stanstrup, Jan;
Broeckling, Corey D.;
Helmus, Rick;
Hoffmann, Nils;
Mathé, Ewy;
Naake, Thomas;
Nicolotti, Luca;
Peters, Kristian;
Rainer, Johannes;
Salek, Reza M.;
Schulze, Tobias;
Schymanski, Emma L.;
Stravs, Michael A.;
Thévenot, Etienne A.;
Treutler, Hendrik;
Weber, Ralf J. M.;
Willighagen, Egon;
Witting, Michael;
Neumann, Steffen

Publication type:

Article

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries.

Published in:

Metabolites (2218-1989), 2019, v. 9, n. 1, p. 3, doi. 10.3390/metabo9010003

By:

Oberacher, Herbert;
Reinstadler, Vera;
Kreidl, Marco;
Stravs, Michael A.;
Hollender, Juliane;
Schymanski, Emma L.

Publication type:

Article

Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.

Published in:

Metabolites (2218-1989), 2018, v. 8, n. 3, p. 51, doi. 10.3390/metabo8030051

By:

Frainay, Clément;
Schymanski, Emma L.;
Neumann, Steffen;
Merlet, Benjamin;
Salek, Reza M.;
Jourdan, Fabien;
Yanes, Oscar

Publication type:

Article

Molecular mechanisms defining penetrance of LRRK2-associated Parkinson's disease.

Published in:

Medizinische Genetik, 2022, v. 34, n. 2, p. 103, doi. 10.1515/medgen-2022-2127

By:

Trinh, Joanne;
Schymanski, Emma L.;
Smajic, Semra;
Kasten, Meike;
Sammler, Esther;
Grünewald, Anne

Publication type:

Article

Automatic recalibration and processing of tandem mass spectra using formula annotation.

Published in:

Journal of Mass Spectrometry, 2013, v. 48, n. 1, p. 89, doi. 10.1002/jms.3131

By:

Stravs, Michael A.;
Schymanski, Emma L.;
Singer, Heinz P.;
Hollender, Juliane

Publication type:

Article