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SCHYMANSKI Emma

University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) > Environmental Cheminformatics

ORCID
0000-0001-6868-8145
Main Referenced Co-authors
Hollender, Juliane (18)
KONDIC, Todor  (18)
AURICH, Dagny  (14)
Zhang, Jian (14)
Bolton, Evan E. (13)
Main Referenced Keywords
Environmental Chemistry (7); cheminformatics (6); exposomics (6); High resolution mass spectrometry (6); Metabolomics (6);
Main Referenced Unit & Research Centers
Luxembourg Centre for Systems Biomedicine (LCSB): Environmental Cheminformatics (Schymanski Group) (12)
Luxembourg Centre for Systems Biomedicine (LCSB) (3)
Luxembourg Centre for Systems Biomedicine (LCSB): Eco-Systems Biology (Wilmes Group) (2)
Administration de La Gestion de L’eau (AGE), Avenue du Rock’n’Roll 1, 4361, Esch-Sur-Alzette, Luxembourg (1)
Catchment and Eco-hydrology Research Group (CAT),Luxembourg Institute of Science and Technology (LIST), Belvaux, Luxembourg (1)
Main Referenced Disciplines
Chemistry (46)
Environmental sciences & ecology (36)
Life sciences: Multidisciplinary, general & others (34)
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others (26)
Biochemistry, biophysics & molecular biology (13)

Publications (total 159)

The most downloaded
629 downloads
PEISL, B. Y. L., SCHYMANSKI, E., & WILMES, P. (2017). Dark Matter in host-microbiome metabolomics: Tackling the unknowns-A review. Analytica Chimica Acta. doi:10.1016/j.aca.2017.12.034 https://hdl.handle.net/10993/36017

The most cited

743 citations (OpenAlex)

Vermeulen, R., SCHYMANSKI, E., Barabási, A.-L., & Miller, G. W. (2020). The exposome and health: Where chemistry meets biology. Science, 367 (6476), 392--396. doi:10.1126/science.aay3164 https://hdl.handle.net/10993/42001

The most significant

Hollender, J., SCHYMANSKI, E., Ahrens, L., Alygizakis, N., Béen, F., Bijlsma, L., Brunner, A. M., Celma, A., Fildier, A., Fu, Q., Gago-Ferrero, P., Gil-Solsona, R., Haglund, P., Hansen, M., Kaserzon, S., Kruve, A., Lamoree, M., Margoum, C., Meijer, J., ... Krauss, M. (December 2023). NORMAN guidance on suspect and non-target screening in environmental monitoring. Environmental Sciences Europe, 35 (1). doi:10.1186/s12302-023-00779-4
Peer Reviewed verified by ORBi

SCHYMANSKI, E.* , Zhang, J., Thiessen, P. A., CHIRSIR, P., KONDIC, T., & Bolton, E. E.*. (07 November 2023). Per- and Polyfluoroalkyl Substances (PFAS) in PubChem: 7 Million and Growing. Environmental Science and Technology, 57 (44), 16918 - 16928. doi:10.1021/acs.est.3c04855
Peer Reviewed verified by ORBi

MOHAMMED TAHA, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. P. H., Bade, R., Baker, N., Belova, L., Bijlsma, L., Bolton, E. E., Brack, W., Celma, A., Chen, W.-L., Cheng, T., CHIRSIR, P., Čirka, Ľ., D’Agostino, L. A., Djoumbou Feunang, Y., Dulio, V., ... SCHYMANSKI, E. (2022). The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Environmental Sciences Europe, 34 (1), 104. doi:10.1186/s12302-022-00680-6
Peer reviewed

SCHYMANSKI, E., KONDIC, T., Neumann, S., Thiessen, P. A., Zhang, J., & Bolton, E. E. (March 2021). Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. Journal of Cheminformatics, 13 (1), 19. doi:10.1186/s13321-021-00489-0
Peer Reviewed verified by ORBi

Helmus, R., ter Laak, T. L., van Wezel, A. P., de Voogt, P., & SCHYMANSKI, E. (January 2021). patRoon: open source software platform for environmental mass spectrometry based non-target screening. Journal of Cheminformatics, 13 (1), 1. doi:10.1186/s13321-020-00477-w
Peer Reviewed verified by ORBi


TALAVERA ANDÚJAR, B., PALM, E. H., PIRAS, F., RAPTOPOULOU, F., & SCHYMANSKI, E. (2025). NTS of airborne organic substances in PDMS-foam samplers LCMS LCSB BTA. https://orbilu.uni.lu/handle/10993/64736

SCHYMANSKI, E., & KORJONEN, M. H. (Other coll.). (2025). Love My Data week: These data are (no longer?) available.

KORJONEN, M. H., & SCHYMANSKI, E. (19 March 2025). A data journey: from obscurity to enlightenment – how far have we really come in 18 000 years? (EU Open Data Days 2025) [Paper presentation]. EU Open Data Days 2025, Luxembourg City, Luxembourg.

Helmus, R., Bagdonaite, I., de Voogt, P., van Bommel, M. R., SCHYMANSKI, E., van Wezel, A. P., & Ter Laak, T. L. (2025). Comprehensive Mass Spectrometry Workflows to Systematically Elucidate Transformation Processes of Organic Micropollutants: A Case Study on the Photodegradation of Four Pharmaceuticals. Environmental Science and Technology. doi:10.1021/acs.est.4c09121
Peer Reviewed verified by ORBi

Boatman, A. K., Chappel, J. R., Kirkwood-Donelson, K. I., Fleming, J. F., Reif, D. M., SCHYMANSKI, E., Rager, J. E., & Baker, E. S. (2025). Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/64096. doi:10.1101/2025.01.27.634925

Joseph, K. M., Boatman, A. K., Dodds, J. N., Kirkwood-Donelson, K. I., Ryan, J. P., Zhang, J., Thiessen, P. A., Bolton, E. E., Valdiviezo, A., Sapozhnikova, Y., Rusyn, I., SCHYMANSKI, E., & Baker, E. S. (25 January 2025). Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS). Scientific Data, 12 (1), 150. doi:10.1038/s41597-024-04363-0
Peer Reviewed verified by ORBi

ELAPAVALORE, A., Ross, D. H., GROUES, V., AURICH, D., Krinsky, A. M., Kim, S., Thiessen, P. A., Zhang, J., Dodds, J. N., Baker, E. S., Bolton, E. E., Xu, L., & SCHYMANSKI, E. (2025). PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data. Environmental Science and Technology Letters. doi:10.1021/acs.estlett.4c01003
Peer Reviewed verified by ORBi

Haglund, P., Alygizakis, N. A., Covaci, A., Melymuk, L., Nizzetto, P. B., Rostkowski, P., Albinet, A., Alirai, S., AURICH, D., Bieber, S., Ballesteros-Gómez, A., Brennan, A. A., Budzinski, H., Castro, G., den Ouden, F., Dévier, M.-H., Dulio, V., Feng, Y.-L., Gabriel, M., ... Wang, X. (20 December 2024). Comprehensive characterization of European house dust contaminants: Concentrations and profiles, geographical variability, and implications for chemical regulation and health risk. Science of the Total Environment, 957, 177639. doi:10.1016/j.scitotenv.2024.177639
Peer Reviewed verified by ORBi

TALAVERA ANDÚJAR, B., CARDOSO PEREIRA, S. L., BUSI, S. B., Usnich, T., Borsche, M., Ertan, S., Bauer, P., Rolfs, A., HEZZAZ, S., GHELFI, J., Brüggemann, N., ANTONY, P., WILMES, P., Klein, C., GRÜNEWALD, A., & SCHYMANSKI, E. (December 2024). Exploring environmental modifiers of LRRK2-associated Parkinson's disease penetrance: An exposomics and metagenomics pilot study on household dust. Environment International, 194, 109151. doi:10.1016/j.envint.2024.109151
Peer Reviewed verified by ORBi

Dulio, V., Alygizakis, N., Ng, K., SCHYMANSKI, E., Andres, S., Vorkamp, K., Hollender, J., Finckh, S., Aalizadeh, R., Ahrens, L., Bouhoulle, E., Čirka, Ľ., Derksen, A., Deviller, G., Duffek, A., Esperanza, M., Fischer, S., Fu, Q., Gago-Ferrero, P., ... von der Ohe, P. C. (December 2024). Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data. Environmental Sciences Europe, 36 (1). doi:10.1186/s12302-024-00936-3
Peer Reviewed verified by ORBi

Malm, L., Liigand, J., Aalizadeh, R., Alygizakis, N., Ng, K., Fro Kjær, E. E., Nanusha, M. Y., Hansen, M., Plassmann, M., Bieber, S., Letzel, T., Balest, L., Abis, P. P., Mazzetti, M., Kasprzyk-Hordern, B., Ceolotto, N., Kumari, S., Hann, S., Kochmann, S., ... Kruve, A. (15 October 2024). Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison. Analytical Chemistry, 96 (41), 16215 - 16226. doi:10.1021/acs.analchem.4c02902
Peer Reviewed verified by ORBi

AURICH, D.* , SCHYMANSKI, E.* , de Jesus Matias, F., Thiessen, P. A., & PANG, J. (2024). Revealing Chemical Trends: Insights from Data-Driven Visualization and Patent Analysis in Exposomics Research. Environmental Science and Technology Letters. doi:10.1021/acs.estlett.4c00560
Peer reviewed
* These authors have contributed equally to this work.

AURICH, D., SCHYMANSKI, E., DE JESUS MATIAS, F., Thiessen, P., & PANG, J. (2024). Revealing Chemical Trends: Insights from Data-Driven Visualisation and Patent Analysis in Exposomics Research. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/61595. doi:10.26434/chemrxiv-2024-6jkxv

CHIRSIR, P., PALM, E. H., Baskaran, S., SCHYMANSKI, E., Wang, Z., Wolf, R., Hale, S. E., & Arp, H. P. H. (21 May 2024). Grouping strategies for assessing and managing persistent and mobile substances. Environmental Sciences Europe, 36 (1). doi:10.1186/s12302-024-00919-4
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (16 May 2024). Environmental Cheminformatics: Finding meaningful hits among millions of chemicals (HIPS Saarbrücken) [Paper presentation]. HIPS Symposium, Saarbrücken, Germany. doi:10.5281/zenodo.11196223

Moseley, H. N. B., Rocca-Serra, P., Salek, R. M., Arita, M., & SCHYMANSKI, E. (14 May 2024). InChI isotopologue and isotopomer specifications. Journal of Cheminformatics, 16 (1), 54. doi:10.1186/s13321-024-00847-8
Peer Reviewed verified by ORBi

Lennon, S., Chaker, J., Price, E. J., Hollender, J., Huber, C., Schulze, T., Ahrens, L., Béen, F., Creusot, N., Debrauwer, L., Dervilly, G., Gabriel, C., Guérin, T., Habchi, B., Jamin, E. L., Klánová, J., Kosjek, T., Le Bizec, B., Meijer, J., ... David, A. (May 2024). Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis. TrAC: Trends in Analytical Chemistry, 174, 117674. doi:10.1016/j.trac.2024.117674
Peer Reviewed verified by ORBi

Foreman, A. L., Warth, B., Hessel, E. V. S., Price, E. J., SCHYMANSKI, E., Cantelli, G., Parkinson, H., Hecht, H., Klánová, J., Vlaanderen, J., Hilscherova, K., Vrijheid, M., Vineis, P., Araujo, R., Barouki, R., Vermeulen, R., Lanone, S., Brunak, S., Sebert, S., & Karjalainen, T. (30 April 2024). Adopting Mechanistic Molecular Biology Approaches in Exposome Research for Causal Understanding. Environmental Science and Technology, 58 (17), 7256 - 7269. doi:10.1021/acs.est.3c07961
Peer Reviewed verified by ORBi

Zahn, D., Arp, H. P. H., Fenner, K., Georgi, A., Hafner, J., Hale, S. E., Hollender, J., Letzel, T., SCHYMANSKI, E., Sigmund, G., & Reemtsma, T. (2024). Should Transformation Products Change the Way We Manage Chemicals? Environmental Science and Technology. doi:10.1021/acs.est.4c00125
Peer Reviewed verified by ORBi

BUOSO, C., Seifert, M., Lang, M., GRIFFITH, C., TALAVERA ANDUJAR, B., Rueda, M. P. C., Fischer, C., Doerrier, C., Talasz, H., Zanon, A., Pramstaller, P. P., SCHYMANSKI, E., Pichler, I., & Weiss, G. (2024). Dopamine‑iron homeostasis interaction rescues mitochondrial fitness in Parkinson's disease. Neurobiology of Disease, 106506. doi:10.1016/j.nbd.2024.106506
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (2024). Researchers at School: Was ist Umweltcheminformatik? doi:10.5281/zenodo.10827057

KORJONEN, M. H., SCHYMANSKI, E., PERAL ALONSO, I., TRAN, J. T. D., & POPLETEEVA, M. (2024). 10 tips to spring clean your data (factsheet).

TALAVERA ANDUJAR, B., MARY, A., VENEGAS MALDONADO, C. J., Cheng, T., Zaslavsky, L., Bolton, E. E., HENEKA, M., & SCHYMANSKI, E. (05 March 2024). Can Small Molecules Provide Clues on Disease Progression in Cerebrospinal Fluid from Mild Cognitive Impairment and Alzheimer's Disease Patients? Environmental Science and Technology, 58 (9), 4181 - 4192. doi:10.1021/acs.est.3c10490
Peer Reviewed verified by ORBi

HEINS MARROQUIN, U., SINGH, R., PERATHONER, S., GAVOTTO, F., Merino Ruiz, C., PATRASKAKI, M., Gomez-Giro, G., Kleine Borgmann, F., Meyer, M., Carpentier, A., WARMOES, M. O., Jäger, C., MITTELBRONN, M., SCHWAMBORN, J. C., Cordero-Maldonado, M. L., CRAWFORD, A., SCHYMANSKI, E., & LINSTER, C. (March 2024). CLN3 deficiency leads to neurological and metabolic perturbations during early development. Life Science Alliance, 7 (3). doi:10.26508/lsa.202302057
Peer Reviewed verified by ORBi

ZLATANOVA, K.* , SIEBENTRITT, S.* , SCHULZ, C.* , FRIDGEN, G., HANSEN, J., LÖHNDORF, N., MANTIN, B., POTENCIANO MENCI, S., SCHYMANSKI, E., & VENDITTI, S. (2024). RISK2050: study on the vulnerability of the national economy in the face of physical risks. https://orbilu.uni.lu/handle/10993/60584
* These authors have contributed equally to this work.

Bittremieux, W., Avalon, N. E., Thomas, S. P., Kakhkhorov, S. A., Aksenov, A. A., Gomes, P. W. P., Aceves, C. M., Caraballo-Rodríguez, A. M., Gauglitz, J. M., Gerwick, W. H., Huan, T., Jarmusch, A. K., Kaddurah-Daouk, R. F., Kang, K. B., Kim, H. W., KONDIC, T., Mannochio-Russo, H., Meehan, M. J., Melnik, A. V., ... Dorrestein, P. C. (20 December 2023). Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics. Nature Communications, 14 (1), 8488. doi:10.1038/s41467-023-44035-y
Peer Reviewed verified by ORBi

TALAVERA ANDUJAR, B., MARY, A., VENEGAS MALDONADO, C. J., Cheng, T., Zaslavsky, L., Bolton, E., HENEKA, M., & SCHYMANSKI, E. (2023). Can Small Molecules Provide Clues on Disease Progression in Cerebrospinal Fluid from Mild Cognitive Impairment and Alzheimer’s Disease Patients? (2). ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/58891. doi:10.26434/chemrxiv-2023-6j2gm-v2

Moseley, H. N. B., Rocca-Serra, P., Salek, R. M., Arita, M., & SCHYMANSKI, E. (2023). InChI Isotopologue and Isotopomer Specifications. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/58848. doi:10.21203/rs.3.rs-3727054/v1

Hollender, J., SCHYMANSKI, E., Ahrens, L., Alygizakis, N., Béen, F., Bijlsma, L., Brunner, A. M., Celma, A., Fildier, A., Fu, Q., Gago-Ferrero, P., Gil-Solsona, R., Haglund, P., Hansen, M., Kaserzon, S., Kruve, A., Lamoree, M., Margoum, C., Meijer, J., ... Krauss, M. (December 2023). NORMAN guidance on suspect and non-target screening in environmental monitoring. Environmental Sciences Europe, 35 (1). doi:10.1186/s12302-023-00779-4
Peer Reviewed verified by ORBi

ELAPAVALORE, A., KONDIC, T., SINGH, R., Shoemaker, B. A., Thiessen, P. A., Zhang, J., Bolton, E. E., & SCHYMANSKI, E. (15 November 2023). Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures. Environmental Science. Processes and Impacts, 25 (11), 1788 - 1801. doi:10.1039/d3em00181d
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (07 November 2023). Update on NORMAN Suspect List Exchange (NORMAN-SLE) [Paper presentation]. NORMAN Cross Working Group - Non-target Screening Meeting. doi:10.5281/ZENODO.10072510

SCHYMANSKI, E.* , Zhang, J., Thiessen, P. A., CHIRSIR, P., KONDIC, T., & Bolton, E. E.*. (07 November 2023). Per- and Polyfluoroalkyl Substances (PFAS) in PubChem: 7 Million and Growing. Environmental Science and Technology, 57 (44), 16918 - 16928. doi:10.1021/acs.est.3c04855
Peer Reviewed verified by ORBi

AURICH, D., Diderich, P., Helmus, R., & SCHYMANSKI, E. (07 November 2023). Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg. Environmental Sciences Europe, 35 (1). doi:10.1186/s12302-023-00805-5
Peer Reviewed verified by ORBi

MOHAMMED TAHA, H., & SCHYMANSKI, E. (23 October 2023). NORMAN-SLE: Unleashing the Power of Chemical Data Beyond FAIR [Paper presentation]. International Data Week - SciDataCon Salzburg 2023. doi:10.5281/ZENODO.10033547

AURICH, D., Diderich, P., Helmus, R., & SCHYMANSKI, E. (18 October 2023). Non-Target Screening of Surface Water Samples to Identify Exposome-Related Pollutants: A Case Study From Luxembourg [Paper presentation]. International Conference on Non-target Screening (ICNTS) 2023, Erding, Germany. doi:10.5281/ZENODO.10019206
Peer reviewed

PALM, E. H., CHIRSIR, P., KRIER, J., Thiessen, P. A., Zhang, J., Bolton, E. E., & SCHYMANSKI, E. (29 September 2023). ShinyTPs: Curating Transformation Products from Text Mining Results. Environmental Science and Technology Letters, 10 (10), 865 - 871. doi:10.1021/acs.estlett.3c00537
Peer Reviewed verified by ORBi

TALAVERA ANDUJAR, B., MARY, A., VENEGAS MALDONADO, C. J., Cheng, T., Zaslavsky, L., Bolton, E. E., HENEKA, M., & SCHYMANSKI, E. (21 September 2023). YoungNMC 2023: "Challenges in Developing Non-target Exposomics and Metabolomics Workflows for Cerebrospinal Fluid from Alzheimer's disease and Mild Cognitive Impairment" [Paper presentation]. YoungNMC Symposium, Nijmegen, Netherlands. doi:10.5281/ZENODO.8364324
Peer reviewed

SCHYMANSKI, E. (19 September 2023). Finding PFAS: Data Exchange to Support Suspect and Non-target Screening of PFAS [Paper presentation]. Advancements of Analytical Techniques for Per- and Polyfluoroalkyl Substances (PFAS) – Second Workshop 2023, Berlin, Germany. doi:10.5281/ZENODO.8353248

SCHYMANSKI, E., ELAPAVALORE, A., Bolton, E. E., Li, Q., Thiessen, P. A., Zaslavsky, L., & Zhang, J. (18 September 2023). HESI UVCB Meeting - Integrating UVCBs and Related Data into Open Chemical Knowledgebases - PubChem and NORMAN-SLE [Paper presentation]. HESI UVCB Meeting, Iceland. doi:10.5281/ZENODO.8302440

SCHYMANSKI, E. (15 September 2023). SMS Keynote: Navigating Millions of Chemicals in Metabolomics and Exposomics Workflows [Paper presentation]. Swiss Metabolomics Society Annual Meeting, Zurich, Switzerland. doi:10.5281/zenodo.8343923

SCHYMANSKI, E., AURICH, D., CHIRSIR, P., KONDIC, T., PALM, E. H., Helmus, R., Neumann, S., Thiessen, P., Zhang, J., Bolton, E., & Perera, J. (12 September 2023). Dioxin2023 Plenary: Exploring Millions of PFAS with FAIR and Open Science [Paper presentation]. Dioxin2023 - 43rd International Symposium on Halogenated Persistent Organic Pollutants (POPs), Maastricht, Netherlands. doi:10.5281/ZENODO.8330405
Editorial reviewed

SCHYMANSKI, E. (September 2023). EuroBioC2023: Exploring Environmental Chemical Space in R [Paper presentation]. EuroBioC2023: European Bioconductor Meeting, Ghent, Belgium. doi:10.5281/ZENODO.8362117

AURICH, D.* , HORANIET IBANEZ, A.* , HISSLER, C., Kreipl, S., PFISTER, L., SCHYMANSKI, E., & FICKERS, A. (18 August 2023). Historical exposomics: a manifesto. Exposome, 3 (1). doi:10.1093/exposome/osad007
Peer Reviewed verified by ORBi
* These authors have contributed equally to this work.

Cheng, T., Bolton, E., & SCHYMANSKI, E. (17 July 2023). Reaction Data in PubChem [Paper presentation]. enviPathPlus workshop. doi:10.5281/ZENODO.8143832

FAVILLI, L., GRIFFITH, C., SCHYMANSKI, E.* , & LINSTER, C.*. (July 2023). High-throughput Saccharomyces cerevisiae cultivation method for credentialing-based untargeted metabolomics. Analytical and Bioanalytical Chemistry, 415 (17), 3415 - 3434. doi:10.1007/s00216-023-04724-5
Peer Reviewed verified by ORBi
* These authors have contributed equally to this work.

TALAVERA ANDUJAR, B., MARY, A., Cheng, T., Zaslavsky, L., Bolton, E., HENEKA, M., & SCHYMANSKI, E. (2023). Non-target LC-HRMS to Study the Exposome of Mild Cognitive Impairment and Alzheimer’s Disease on Cerebrospinal Fluid. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/57734. doi:10.26434/chemrxiv-2023-6j2gm

CHIRSIR, P., Helmus, R., Bolton, E. E., Thiessen, P. A., Zhang, J., & SCHYMANSKI, E. (13 June 2023). Open and FAIR transformation product data for improved suspect/non-target screening: REFTPs in the NORMAN-SLE, PubChem and patRoon [Paper presentation]. International Conference on Chemicals in the Environment (ICCE), Venice, Italy. doi:10.5281/ZENODO.8031704
Peer reviewed

TALAVERA ANDUJAR, B., MARY, A., Cheng, T., Zaslavsky, L., Bolton, E. E., HENEKA, M., & SCHYMANSKI, E. (07 June 2023). Non-target LC-HRMS to Study the Exposome of Mild Cognitive Impairment and Alzheimer's Disease on Cerebrospinal Fluid [Poster presentation]. 19th Annual International Conference of the Metabolomics Society, Niagara Falls, Canada. doi:10.5281/ZENODO.8017622
Peer reviewed

SCHYMANSKI, E. (17 May 2023). Grand Challenges: FAIR/Open Data and Non-target Screening Approaches for Millions of Chemicals [Paper presentation]. Grand Challenges in Environmental Chemistry - Environmental science is taking center stage, United States. doi:10.5281/ZENODO.7944066

Arp, H. P. H., AURICH, D., SCHYMANSKI, E., Sims, K., & Hale, S. E. (2023). Avoiding the Next Silent Spring: Our Chemical Past, Present, and Future. Environmental Science and Technology. doi:10.1021/acs.est.3c01735

SCHYMANSKI, E., & Bolton, E. (22 March 2023). ZeroPM Webinar: Are there really 6 million PFAS in PubChem? [Paper presentation]. ZeroPM Webinar. doi:10.5281/zenodo.7756622

SCHYMANSKI, E. (17 March 2023). Open, Dynamic Databases, Workflows and Transformations to Support Environmental Studies [Paper presentation]. Environmental Chemistry and Biogeochemistry Seminar, Umeå University, Umeå, Sweden. doi:10.5281/zenodo.7744215

HEINS MARROQUIN, U., SINGH, R., PERATHONER, S., GAVOTTO, F., Ruiz, C. M., PATRASKAKI, M., Gomez-Giro, G., Borgmann, F. K., Meyer, M., Carpentier, A., WARMOES, M. O., JÄGER, C., MITTELBRONN, M., SCHWAMBORN, J. C., CORDERO MALDONADO, M. L., CRAWFORD, A., SCHYMANSKI, E., & LINSTER, C. (2023). CLN3 deficiency leads to neurological and metabolic perturbations during early development. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/57737. doi:10.1101/2023.03.17.533107

SCHYMANSKI, E. (2023). FAIR Game. Analytical Scientist.

Alygizakis, N., Lestremau, F., Gago-Ferrero, P., Gil-Solsona, R., Arturi, K., Hollender, J., SCHYMANSKI, E., Dulio, V., Slobodnik, J., & Thomaidis, N. S. (2023). Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants. TrAC: Trends in Analytical Chemistry, 159, 116944. doi:10.1016/j.trac.2023.116944
Peer Reviewed verified by ORBi

SCHYMANSKI, E., & SCHYMANSKI, S. (2023). Water science must be Open Science. Nature Water, 1 (1), 4--6. doi:10.1038/s44221-022-00014-z

AURICH, D., Arp, H. P., Hale, S., Sims, K., & SCHYMANSKI, E. (2023). Chemical Stripes – Visualizing Chemical Trends of the Past Influencing Today [Paper presentation]. SETAC Europe 33rd Annual Meeting, Dublin, Ireland. doi:10.5281/zenodo.7885031

SCHYMANSKI, E., ELAPAVALORE, A., Li, Q., Thiessen, P., Zaslavsky, L., Zhang, J., & Bolton, E. (2023). Integrating UVCBs and Related Data into Open Chemical Knowledgebases [Paper presentation]. SETAC Europe 33rd Annual Meeting, Dublin, Ireland. doi:10.5281/ZENODO.7883658

PALM, E. H., CHIRSIR, P., KRIER, J., & SCHYMANSKI, E. (2023). ShinyTPs: Curate transformation products from text mining results [Paper presentation]. SETAC Europe 2023, Dublin, Ireland. doi:10.5281/ZENODO.7885830
Peer reviewed

LAI, A., Schaub, J., Steinbeck, C., & SCHYMANSKI, E. (13 December 2022). An algorithm to classify homologous series within compound datasets. Journal of Cheminformatics, 14 (85). doi:10.1186/s13321-022-00663-y
Peer Reviewed verified by ORBi

TALAVERA ANDUJAR, B., AURICH, D., AHO, V., Singh, R. R., Cheng, T., Zaslavsky, L., Bolton, E. E., Mollenhauer, B., WILMES, P., & SCHYMANSKI, E. (2022). Studying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study. Analytical and Bioanalytical Chemistry. doi:10.1007/s00216-022-04207-z
Peer Reviewed verified by ORBi

Charbonnet, J. A., McDonough, C. A., Xiao, F., Schwichtenberg, T., Cao, D., Kaserzon, S., Thomas, K. V., Dewapriya, P., Place, B. J., SCHYMANSKI, E., Field, J. A., Helbling, D. E., & Higgins, C. P. (26 May 2022). Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry. Environmental Science Technology Letters, 0 (0). doi:10.1021/acs.estlett.2c00206
Peer reviewed

LAI, A., Clark, A., Escher, B., Fernandez, M., McEwen, L., Tian, Z., Wang, Z., & SCHYMANSKI, E. (2022). The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs). Environmental Science and Technology. doi:10.1021/acs.est.2c00321
Peer Reviewed verified by ORBi

FRIGERIO, G., Moruzzi, C., Mercadante, R., SCHYMANSKI, E., & Fustinoni, S. (16 April 2022). Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy. Molecules, 27 (8), 2580. doi:10.3390/molecules27082580
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (10 January 2022). Environmental Detective Work: Environmental Cheminformatics and the Exposome [Paper presentation]. WiSe Colloquium, Göthe University Frankfurt. doi:10.5281/zenodo.5831546

Krier, J., Singh, R. R., KONDIC, T., LAI, A., Diderich, P., Zhang, J., Thiessen, P. A., Bolton, E. E., & SCHYMANSKI, E. (2022). Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches. Environment International, 158, 106885. doi:10.1016/j.envint.2021.106885
Peer Reviewed verified by ORBi

Trinh, J., SCHYMANSKI, E., SMAJIC, S., Kasten, M., Sammler, E., & GRÜNEWALD, A. (2022). Molecular mechanisms defining penetrance of LRRK2-associated Parkinson’s disease. Medizinische Genetik, 34 (2), 103--116. doi:10.1515/medgen-2022-2127
Peer reviewed

Trezzi, J.-P., AHO, V., Jäger, C., Schade, S., Janzen, A., HICKL, O., Kunath, B., THOMAS, M., SCHMIT, K., GARCIA, P., SCIORTINO, A., Martin-Gallausiaux, C., HALDER, R., Huarte, O. U., HEURTAUX, T., Heins-Marroquin, U., Gomez-Giro, G., Weidenbach, K., DELACOUR, L., ... WILMES, P. (2022). An archaeal compound as a driver of Parkinson’s disease pathogenesis. (1). ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/51987. doi:10.21203/rs.3.rs-1827631/v1

Brack, W., Barcelo Culleres, D., Boxall, A. B. A., Budzinski, H., Castiglioni, S., Covaci, A., Dulio, V., Escher, B. I., Fantke, P., Kandie, F., Fatta-Kassinos, D., Hernández, F. J., Hilscherová, K., Hollender, J., Hollert, H., Jahnke, A., Kasprzyk-Hordern, B., Khan, S. J., Kortenkamp, A., ... Zuccato, E. (2022). One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste. Environmental Sciences Europe, 34 (1), 21. doi:10.1186/s12302-022-00602-6
Peer reviewed

Helmus, R., van de Velde, B., Brunner, A. M., ter Laak, T. L., van Wezel, A. P., & SCHYMANSKI, E. (2022). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. Journal of Open Source Software, 7 (71), 4029. doi:10.21105/joss.04029
Peer reviewed

Bittremieux, W., Avalon, N. E., Thomas, S. P., Kakhkhorov, S. A., Aksenov, A. A., Gomes, P. W. P., Aceves, C. M., Caraballo Rodríguez, A. M., Gauglitz, J. M., Gerwick, W. H., Jarmusch, A. K., Kaddurah-Daouk, R. F., Kang, K. B., Kim, H. W., KONDIC, T., Mannochio-Russo, H., Meehan, M. J., Melnik, A. V., Nothias, L.-F., ... Dorrestein, P. C. (2022). Open Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics. Bioinformatics. doi:10.1101/2022.05.15.490691https://orbilu.uni.lu/handle/10993/54246

Bach, E., SCHYMANSKI, E., & Rousu, J. (2022). Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data. Nature Machine Intelligence, 4 (12), 1224--1237. doi:10.1038/s42256-022-00577-2
Peer reviewed

Barnabas, S. J., Böhme, T., Boyer, S. K., Irmer, M., Ruttkies, C., Wetherbee, I., KONDIC, T., SCHYMANSKI, E., & Weber, L. (2022). Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS. Digital Discovery, 10.1039.D2DD00019. doi:10.1039/D2DD00019A
Peer reviewed

Menger, F., Celma, A., SCHYMANSKI, E., Lai, F. Y., Bijlsma, L., Wiberg, K., Hernández, F., Sancho, J. V., & Ahrens, L. (2022). Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility. Environment International, 170, 107585. doi:10.1016/j.envint.2022.107585
Peer Reviewed verified by ORBi

Sánchez-Cruz, N., & SCHYMANSKI, E. (2022). Paths to Cheminformatics: Q\&A with Norberto Sánchez-Cruz and Emma Schymanski. Journal of Cheminformatics, 14 (1), 51. doi:10.1186/s13321-022-00628-1

SCHYMANSKI, E. (2022). Global Challenges: Opening up Chemistry, Pandemics, and Air Pollution. ACS Environmental Au, 2 (4), 287--289. doi:10.1021/acsenvironau.2c00032

MOHAMMED TAHA, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. P. H., Bade, R., Baker, N., Belova, L., Bijlsma, L., Bolton, E. E., Brack, W., Celma, A., Chen, W.-L., Cheng, T., CHIRSIR, P., Čirka, Ľ., D’Agostino, L. A., Djoumbou Feunang, Y., Dulio, V., ... SCHYMANSKI, E. (2022). The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Environmental Sciences Europe, 34 (1), 104. doi:10.1186/s12302-022-00680-6
Peer reviewed

AURICH, D., Miles, O., & SCHYMANSKI, E. (31 December 2021). Historical Exposomics and High Resolution Mass Spectrometry. Exposome, 00 (0). doi:10.1093/exposome/osab007
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (15 December 2021). Finding Small Molecules and their Metabolites in Big Data [Paper presentation]. AI3SD Autumn Seminar Series (virtual). doi:10.5281/zenodo.5783092

SCHYMANSKI, E. (10 November 2021). Exploring the Exposomewith HPC [Paper presentation]. Inauguration of AION Supercomputer, Belval, Luxembourg.

SCHYMANSKI, E. (26 October 2021). Emerging Contaminants, Cheminformatics, Mass Spectrometry and the Exposome [Paper presentation]. Emerging Contaminants Workshop (virtual) Melbourne, Australia. doi:10.5281/zenodo.5598775

SCHYMANSKI, E. (20 October 2021). Chemical contamination of the sea – (management of the knowns and) Research on the unknowns [Paper presentation]. Discussion Panel held at the Baltic Sea Science Congress Meeting (BSSC2021). doi:10.5281/zenodo.5576637

SCHYMANSKI, E. (14 September 2021). Update on NORMAN-SusDat NORMAN-SLE (Suspect List Exchange) [Paper presentation]. NORMAN Cross Working Group -Non-Target Screening (CWG-NTS) Meeting. doi:10.5281/zenodo.5502681

SCHYMANSKI, E. (14 September 2021). Harnessing the Exposome, Cheminformatics and Mass Spectrometry for Clinical Metabolomics [Paper presentation]. Mass Spectrometry Advances in the Clinical Lab (MSACL) 2021 EU, 7th Congress Virtual, Aug. 31-Sept. 3 & Sept. 13-17. doi:10.5281/zenodo.5501142

SCHYMANSKI, E. (10 September 2021). Identifying Exposome Chemicals: Measured Data Metadata, Metabolism and More … [Paper presentation]. Metabolomics Association of North America (MANA) 3rd Summer Symposium, Sept. 10th, 2021 (Virtual): "Novel analytical strategies for scoring confidence in compound annotation". doi:10.5281/zenodo.5500083

SCHYMANSKI, E. (01 September 2021). Cheminformatics and Mass Spectrometry meets Clinical Metabolomics [Paper presentation]. Clinical Metabolomics 2021 meeting in Copenhagen, Denmark (hybrid). doi:10.5281/zenodo.5354574

SCHYMANSKI, E. (23 July 2021). Exposome Boot Camp PubChemLite Lab: Cheminformatics for the Exposome [Paper presentation]. Exposome Boot Camp. doi:10.5281/zenodo.5115498

SCHYMANSKI, E., & Bolton, E. E. (07 July 2021). FAIR chemical structures in the Journal of Cheminformatics. Journal of Cheminformatics, 13 (1), 50. doi:10.1186/s13321-021-00520-4
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (02 July 2021). Discovering Contaminants their TPs in Luxembourg Waters using Open Cheminformatics Approaches [Paper presentation]. "Freitagskolloquium" @ Karlsruher Institute für Technology (KIT) Engler-Bunte-Institut – 2 July 2021, 13:15 (virtual).

Krier, J., Singh, R. R., KONDIC, T., LAI, A., Diderich, P., Zhang, J. J., Thiessen, P. A., Bolton, E. E., & SCHYMANSKI, E. (24 June 2021). Discovering Pesticides, Pharmaceuticals TPs in Luxembourg Waters using Open Cheminformatics Approaches [Paper presentation]. Keynote Presentation for Metabolomics2021 (virtual), the 17th Annual Conference of the Metabolomics Society. Presenter: Emma Schymanski.

SCHYMANSKI, E. (17 June 2021). Open Science @LCSB-ECI [Paper presentation]. ELIXIR-Luxembourg (ELIXIR-LU) Best Practices in Research Data Management and Stewardship workshop. doi:10.5281/zenodo.4959841

SCHYMANSKI, E. (27 April 2021). Defining a Manageable, Dynamic Chemical Space for Exposomics [Paper presentation]. Metabolome Meets The Exposome meeting organised by the Metabolomics Society Precision Medicine Task Group in partnership with the Nordic Metabolomics Society, Metabolomics Association of North America (MANA). doi:10.5281/zenodo.4722508

SCHYMANSKI, E., & AURICH, D. (10 April 2021). Cheminformatics and the Exposome in Health and Disease [Paper presentation]. Second International Conference on Network Medicine and Big Data (virtual) organised by Brigham and Women’s Hospital and Harvard Medical School, Boston, MA (USA). doi:10.5281/zenodo.4678461

SCHYMANSKI, E. (11 March 2021). Meet the ECI Team! [Paper presentation]. LCSB Team Meeting. doi:10.5281/zenodo.4596021

Meijer, J., Lamoree, M., Hamers, T., Antignac, J.-P., Hutinet, S., Debrauwer, L., Covaci, A., Huber, C., Krauss, M., Walker, D. I., SCHYMANSKI, E., Vermeulen, R., & Vlaanderen, J. (March 2021). An annotation database for chemicals of emerging concern in exposome research. Environment International, 152, 106511. doi:10.1016/j.envint.2021.106511
Peer Reviewed verified by ORBi

SCHYMANSKI, E., KONDIC, T., Neumann, S., Thiessen, P. A., Zhang, J., & Bolton, E. E. (March 2021). Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. Journal of Cheminformatics, 13 (1), 19. doi:10.1186/s13321-021-00489-0
Peer Reviewed verified by ORBi

Martens, M., Stierum, R., SCHYMANSKI, E., Evelo, C. T., Aalizadeh, R., Aladjov, H., Arturi, K., Audouze, K., Babica, P., Berka, K., Bessems, J., Blaha, L., Bolton, E. E., Cases, M., Damalas, D. Ε., Dave, K., Dilger, M., Exner, T., Geerke, D. P., ... Willighagen, E. L. (2021). ELIXIR and Toxicology: a community in development. F1000Research, 10, 1129. doi:10.12688/f1000research.74502.1
Peer Reviewed verified by ORBi

SCHYMANSKI, E., & Bolton, E. E. (2021). FAIR-ifying the Exposome Journal: Templates for Chemical Structures and Transformations. Exposome, 006. doi:10.1093/exposome/osab006
Peer Reviewed verified by ORBi

Helmus, R., ter Laak, T. L., van Wezel, A. P., de Voogt, P., & SCHYMANSKI, E. (January 2021). patRoon: open source software platform for environmental mass spectrometry based non-target screening. Journal of Cheminformatics, 13 (1), 1. doi:10.1186/s13321-020-00477-w
Peer Reviewed verified by ORBi

Aalizadeh, R., Alygizakis, N. A., SCHYMANSKI, E., Krauss, M., Schulze, T., Ibáñez, M., McEachran, A. D., Chao, A., Williams, A. J., Gago-Ferrero, P., Covaci, A., Moschet, C., Young, T. M., Hollender, J., Slobodnik, J., & Thomaidis, N. S. (2021). Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening. Analytical Chemistry, 93 (33), 11601--11611. doi:10.1021/acs.analchem.1c02348
Peer reviewed

Usnich, T., Vollstedt, E.-J., Schell, N., Skrahina, V., Bogdanovic, X., Gaber, H., Förster, T. M., Heuer, A., Koleva-Alazeh, N., Csoti, I., Basak, A. N., Ertan, S., Genc, G., Bauer, P., Lohmann, K., GRÜNEWALD, A., SCHYMANSKI, E., Trinh, J., Schaake, S., ... Group, T. L. S. (2021). LIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort. Frontiers in Neurology, 12, 710572. doi:10.3389/fneur.2021.710572
Peer Reviewed verified by ORBi

Bataineh, M., SCHYMANSKI, E., & Gallampois, C. M. J. (2021). Recent analytical methods for risk assessment of emerging contaminants in ecosystems. In Pollution Assessment for Sustainable Practices in Applied Sciences and Engineering (pp. 739--778). Elsevier. doi:10.1016/B978-0-12-809582-9.00014-1

LAI, A., SINGH, R., Kovalova, L., Jaeggi, O., KONDIC, T., & SCHYMANSKI, E. (2021). Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows. Environmental Sciences Europe, 33 (1), 43. doi:10.1186/s12302-021-00475-1
Peer reviewed

SINGH, R., LAI, A., KRIER, J., KONDIC, T., Diderich, P., & SCHYMANSKI, E. (2021). Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters. ACS Environmental Au, 1c00008. doi:10.1021/acsenvironau.1c00008
Peer Reviewed verified by ORBi

SINGH, R., LAI, A., KRIER, J., KONDIC, T., Diderich, P., & SCHYMANSKI, E. (2021). Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/48326. doi:10.26434/chemrxiv.14564301.v1

KRIER, J., SINGH, R., KONDIC, T., LAI, A., Diderich, P., Zhang, J., Thiessen, P. A., Bolton, E. E., & SCHYMANSKI, E. (2021). Discovering Pesticides and their Transformation Products in Luxembourg Waters using Open Cheminformatics Approaches. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/48327. doi:10.21203/rs.3.rs-478324/v1

LAI, A., SINGH, R., Kovalova, L., Jaeggi, O., KONDIC, T., & SCHYMANSKI, E. (2020). Retrospective Non-target Analysis to Support Regulatory Water Monitoring: From Masses of Interest to Recommendations via in silico workflows. Environmental Sciences Europe. doi:10.1186/S12302-021-00475-1

SCHYMANSKI, E., KONDIC, T., Neumann, S., Thiessen, P., Zhang, J., & Bolton, E. (2020). Empowering Large Chemical Knowledge Bases for Exposomics: PubChemLite Meets MetFrag. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/44763. doi:10.21203/rs.3.rs-107432/v1

SCHYMANSKI, E. (17 November 2020). Update on NORMAN-SLE / SusDat for NORMAN-CWG-NTS Meeting (17 Nov 2020) [Paper presentation]. NORMAN Network Cross Working Group on Non-Target Screening Meeting. doi:10.5281/zenodo.4276117

SCHYMANSKI, E. (10 November 2020). Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment via Open Data (RSC Open Data for Chemistry) [Paper presentation]. Open Data in Chemistry. doi:10.5281/zenodo.4266450

SCHYMANSKI, E., & Bolton, E. (20 October 2020). Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment (analytica Conference) [Paper presentation]. analytica 2020 virtual conference. doi:10.5281/zenodo.4057945

SCHYMANSKI, E. (13 October 2020). Data Science and Environmental Cheminformatics (SanDAL Workshop, Uni Lu) [Paper presentation]. SanDAL Data Science Workshop. doi:10.5281/zenodo.4075013

SCHYMANSKI, E. (24 September 2020). Opponent Talk: Toxicometabolomics and biotransformation product screening in single zebrafish embryos [Paper presentation]. PhD Thesis Defense: Anton Ribbenstedt. doi:10.5281/zenodo.4042005

SCHYMANSKI, E. (21 September 2020). Measuring the Environmental Exposome (ISES2020) [Paper presentation]. International Society for Exposure Science Symposium 2020: Chemical Space Session. doi:10.5281/zenodo.4032909

SCHYMANSKI, E. (17 September 2020). Schadstoffen auf der Spur mit Umweltcheminformatik [Paper presentation]. Mülheimer Wasseranalytisches Seminar 2020 (MWAS2020). doi:10.5281/zenodo.4030299

SCHYMANSKI, E. (24 July 2020). MetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual Edition [Paper presentation]. Exposome Boot Camp 2020 Virtual Edition. doi:10.5281/zenodo.3953683

SCHYMANSKI, E. (05 May 2020). Finding Small Molecules (and PFAS) with High Resolution Mass Spectrometry [Paper presentation]. Field Lab, Oregon State University, WFH Webinar Series. doi:10.5281/zenodo.3786338

Wang, M., Rogers, S., Bittremieux, W., Chen, C., Dorrestein, P. C., SCHYMANSKI, E., Schulze, T., Neumann, S., & Meier, R. (2020). Interactive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/44751. doi:10.1101/2020.05.09.086066

Ludwig, M., Broeckling, C. D., Dorrestein, P., Dührkop, K., SCHYMANSKI, E., Böcker, S., & Nothias, L.-F. (2020). Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/44750. doi:10.26434/chemrxiv.12114987.v1

SCHYMANSKI, E., Bolton, E., Helmus, R., KONDIC, T., Thiessen, P., & Zhang, J. J. (10 April 2020). Virtual Podium Keynote: Compound Identification and Exposomics: DIY Databases? [Paper presentation]. Virtual Podium. doi:10.5281/zenodo.3742890

SCHYMANSKI, E., Torres, S., & Ramirez, N. (23 January 2020). Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust [Paper presentation]. RFMF Meeting in Toulouse. doi:10.5281/zenodo.3613472

Vermeulen, R., SCHYMANSKI, E., Barabási, A.-L., & Miller, G. W. (2020). The exposome and health: Where chemistry meets biology. Science, 367 (6476), 392--396. doi:10.1126/science.aay3164
Peer reviewed

Escher, B. I., Stapleton, H. M., & SCHYMANSKI, E. (2020). Tracking complex mixtures of chemicals in our changing environment. Science, 367 (6476), 388--392. doi:10.1126/science.aay6636
Peer reviewed

Oberacher, H., Sasse, M., Antignac, J.-P., Guitton, Y., Debrauwer, L., Jamin, E. L., Schulze, T., Krauss, M., Covaci, A., Caballero-Casero, N., Rousseau, K., Damont, A., Fenaille, F., Lamoree, M., & SCHYMANSKI, E. (2020). A European proposal for quality control and quality assurance of tandem mass spectral libraries. Environmental Sciences Europe, 32 (1), 1--19. doi:10.1186/s12302-020-00314-9
Peer reviewed

SINGH, R., Chao, A., Phillips, K. A., Xia, X. R., Shea, D., Sobus, J. R., SCHYMANSKI, E., & Ulrich, E. M. (2020). Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures. Analytical and Bioanalytical Chemistry. doi:10.1007/s00216-020-02716-3
Peer reviewed

Böcker, S., Broeckling, C., SCHYMANSKI, E., & Zamboni, N. (2020). Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051). In Dagstuhl Reports. doi:10.4230/DagRep.10.1.144

Helmus, R., ter Laak, T., van Wezel, A., de Voogt, P., & SCHYMANSKI, E. (2020). patRoon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-target Screening. ORBilu-University of Luxembourg. https://orbilu.uni.lu/handle/10993/44752. doi:10.21203/rs.3.rs-36675/v2

Ludwig, M., Broeckling, C. D., Dorrestein, P. C., Dührkop, K., SCHYMANSKI, E., Böcker, S., & Nothias, L.-F. (2020). Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale. Journal of the American Society for Mass Spectrometry. doi:10.1021/jasms.0c00240
Peer reviewed

Bolton, E., SCHYMANSKI, E., KONDIC, T., Thiessen, P., & Zhang, J. (2020). PubChemLite for Exposomics. Zenodo. doi:10.5281/zenodo.4183801

Albergamo, V., Escher, B. I., SCHYMANSKI, E., Helmus, R., Dingemans, M. M. L., Cornelissen, E. R., Kraak, M. H. S., Hollender, J., & de Voogt, P. (2020). Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening. Environmental Science: Water Research and Technology, 6 (1), 103--116. doi:10.1039/C9EW00741E
Peer reviewed

Dulio, V., Koschorreck, J., van Bavel, B., van den Brink, P., Hollender, J., Munthe, J., Schlabach, M., Aalizadeh, R., Agerstrand, M., Ahrens, L., Allan, I., Alygizakis, N., Barcelo, D., Bohlin-Nizzetto, P., Boutroup, S., Brack, W., Bressy, A., Christensen, J. H., Cirka, L., ... Slobodnik, J. (2020). The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate! Environmental Sciences Europe, 32 (1), 1--11. doi:10.1186/S12302-020-00375-W
Peer reviewed

SCHYMANSKI, E., Baker, N. C., Williams, A. J., SINGH, R., TREZZI, J.-P., KOLBER, P. L., WILMES, P., KRÜGER, R., PACZIA, N., LINSTER, C., & BALLING, R. (2019). Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges. Environmental Science. Processes and Impacts. doi:10.1039/C9EM00068B
Peer Reviewed verified by ORBi

Albergamo, V., Schollée, J. E., SCHYMANSKI, E., Helmus, R., Timmer, H., Hollender, J., & de Voogt, P. (2019). Non-target screening reveals time trends of polar micropollutants in a riverbank filtration system. Environmental Science and Technology, 53 (13), 7584-7594. doi:10.1021/acs.est.9b01750
Peer Reviewed verified by ORBi

Sha, B., SCHYMANSKI, E., Ruttkies, C., Cousins, I. T., & Wang, Z. (2019). Exploring open cheminformatics approaches for categorizing per-and polyfluoroalkyl substances (PFASs). Environmental Science. Processes and Impacts, 21 (11), 1835--1851. doi:10.1039/C9EM00321E
Peer Reviewed verified by ORBi

Stanstrup, J., Broeckling, C. D., Helmus, R., Hoffmann, N., Mathé, E., Naake, T., Nicolotti, L., Peters, K., Rainer, J., Salek, R. M., & SCHYMANSKI, E. (2019). The metaRbolomics Toolbox in Bioconductor and beyond. Metabolites, 9 (10), 200. doi:10.3390/metabo9100200
Peer reviewed

Brack, W., Ait-Aissa, S., Backhaus, T., Birk, S., Barceló, D., Burgess, R., Cousins, I., Dulio, V., Escher, B. I., Focks, A., & SCHYMANSKI, E. (2019). Strengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment. Environmental Sciences Europe, 31 (1), 1--9. doi:10.1186/s12302-019-0232-y
Peer reviewed

Ruttkies, C., SCHYMANSKI, E., Strehmel, N., Hollender, J., Neumann, S., Williams, A. J., & Krauss, M. (2019). Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag. Analytical and bioanalytical chemistry, 411 (19), 4683-4700. doi:10.1007/s00216-019-01885-0
Peer reviewed

Buendia, P., Bradley, R. M., Taylor, T. J., SCHYMANSKI, E., Patti, G. J., & Kabuka, M. R. (2019). Ontology-based metabolomics data integration with quality control. Bioanalysis, 11 (12), 1139-1154. doi:10.4155/bio-2018-0303
Peer reviewed

SCHYMANSKI, E., Torres, S., & Ramirez, N. (2019). Identifying Small Molecules in Untargeted Exposomics Data: A case study of Thirdhand Smoke [Paper presentation]. Exposome Meeting in Brescia. doi:10.5281/zenodo.3046373

SCHYMANSKI, E. (2019). Environmental Cheminformatics to Identify Unknown Chemicals and their Effects [Paper presentation]. RSC Latest Advances in the Analysis of Complex Environmental Matrices. doi:10.5281/zenodo.3218619

SCHYMANSKI, E. (2019). ChemInChIformatics: IUPAC's Role in the Environmental Monitoring Revolution [Paper presentation]. 100 years IUPAC. doi:10.5281/zenodo.3270900

SCHYMANSKI, E. (2019). Mt Sinai Special Seminar: Finding Small Molecules in Big Data [Paper presentation]. Mt Sinai Special Seminar. doi:10.5281/zenodo.3349923

SCHYMANSKI, E. (2019). Exposome Boot Camp Keynote: Environmental Cheminformatics to Identify Unknown Chemicals and their Effects [Paper presentation]. Exposome Boot Camp. doi:10.5281/zenodo.3360902

SCHYMANSKI, E. (2019). SWEMSA 2019: Finding Small Molecules in Big Data [Paper presentation]. SWEMSA. doi:10.5281/zenodo.3515736

Brack, W., Hollender, J., de Alda, M. L., Müller, C., Schulze, T., SCHYMANSKI, E., Slobodnik, J., & Krauss, M. (2019). High-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources. Environmental Sciences Europe, 31 (1), 62. doi:10.1186/s12302-019-0230-0
Peer reviewed

Slobodnik, J., Hollender, J., Schulze, T., SCHYMANSKI, E., & Brack, W. (2019). Establish data infrastructure to compile and exchange environmental screening data on a European scale. Environmental Sciences Europe, 31 (1), 65. doi:10.1186/s12302-019-0237-6
Peer reviewed

Brack, W., Ait-Aissa, S., Altenburger, R., Cousins, I., Dulio, V., Escher, B., Focks, A., Ginebreda, A., Hering, D., Hilscherová, K., & SCHYMANSKI, E. (2019). Let us empower the WFD to prevent risks of chemical pollution in European rivers and lakes [letter to the editor]. Environmental Sciences Europe, 31 (1), 1-3. doi:10.1186/s12302-019-0228-7
Peer Reviewed verified by ORBi

SCHYMANSKI, E. (2019). NORMAN-SLE (Suspect List Exchange) Update for NORMAN GA in Milan, Nov 2019 [Paper presentation]. NORMAN GA. doi:10.5281/zenodo.3552988

Hernández, F., Bakker, J., Bijlsma, L., Boer, J. D., Botero-Coy, A. M., Bruin, Y. B. D., Fischer, S., Hollender, J., Kasprzyk-Hordern, B., Lamoree, M., López, F. J., Laak, T. L. T., Leerdam, J. A. V., Sancho, J. V., SCHYMANSKI, E., Voogt, P. D., & Hogendoorn, E. A. (2019). The role of analytical chemistry in exposure science: Focus on the aquatic environment. Chemosphere, 222, 564 - 583. doi:10.1016/j.chemosphere.2019.01.118
Peer reviewed

Altenburger, R., Brack, W., Burgess, R. M., Busch, W., Escher, B. I., Focks, A., Mark Hewitt, L., Jacobsen, B. N., de Alda, M. L., Ait-Aissa, S., Backhaus, T., Ginebreda, A., Hilscherová, K., Hollender, J., Hollert, H., Neale, P. A., Schulze, T., SCHYMANSKI, E., Teodorovic, I., ... Krauss, M. (2019). Future water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures. Environmental Sciences Europe, 31 (1), 12. doi:10.1186/s12302-019-0193-1
Peer Reviewed verified by ORBi

Oberacher, H., Reinstadler, V., Kreidl, M., Stravs, M. A., Hollender, J., & SCHYMANSKI, E. (2018). Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries. Metabolites, 9 (1 3). doi:10.3390/metabo9010003
Peer Reviewed verified by ORBi

SCHYMANSKI, E., & Williams, A. J. (2018). Finding Small Molecules in Big Data - Analytica Munich [Paper presentation]. Analytica Munich. doi:10.5281/zenodo.3374485

SCHYMANSKI, E., & Williams, A. J. (2018). Community Resources Connecting Chemistry and Toxicity Knowledge to Environmental Observations [Paper presentation]. Disease Maps Community Meeting. doi:10.5281/zenodo.3242674

Deutsch, E. W., Perez-Riverol, Y., Chalkley, R. J., Wilhelm, M., Tate, S., Sachsenberg, T., Walzer, M., Kall, L., Delanghe, B., Bocker, S., SCHYMANSKI, E., WILMES, P., Dorfer, V., Kuster, B., Volders, P.-J., Jehmlich, N., Vissers, J. P. C., Wolan, D. W., Wang, A. Y., ... Rost, H. (2018). Expanding the use of spectral libraries in proteomics. Journal of Proteome Research. doi:10.1021/acs.jproteome.8b00485
Peer Reviewed verified by ORBi

Hu, M., Muller, E., SCHYMANSKI, E., Ruttkies, C., Schulze, T., Brack, W., & Krauss, M. (2018). Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS. Analytical and Bioanalytical Chemistry, 410 (7), 1931-1941. doi:10.1007/s00216-018-0857-5
Peer Reviewed verified by ORBi

Frainay, C., SCHYMANSKI, E., Neumann, S., Merlet, B., Salek, R. M., Jourdan, F., & Yanes, O. (2018). Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas. Metabolites, 8 (3). doi:10.3390/metabo8030051
Peer Reviewed verified by ORBi

McEachran, A. D., Mansouri, K., Grulke, C., SCHYMANSKI, E., Ruttkies, C., & Williams, A. J. (2018). "MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. Journal of Cheminformatics, 10 (1), 45. doi:10.1186/s13321-018-0299-2
Peer Reviewed verified by ORBi

Alygizakis, N. A., Samanipour, S., Hollender, J., Ibanez, M., Kaserzon, S., Kokkali, V., van Leerdam, J. A., Mueller, J. F., Pijnappels, M., Reid, M. J., SCHYMANSKI, E., Slobodnik, J., Thomaidis, N. S., & Thomas, K. V. (2018). Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry. Environmental Science and Technology, 52 (9), 5135-5144. doi:10.1021/acs.est.8b00365
Peer Reviewed verified by ORBi

PEISL, B. Y. L., SCHYMANSKI, E., & WILMES, P. (2017). Dark Matter in host-microbiome metabolomics: Tackling the unknowns-A review. Analytica Chimica Acta. doi:10.1016/j.aca.2017.12.034
Peer Reviewed verified by ORBi

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