  | 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 |
| 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 |
 | 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 |
| 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 |
 | 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 |
 | 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 |
 | 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 |
 | Schymanski, E., & Schymanski, S. (2023). Water science must be Open Science. Nature Water, 1 (1), 4--6. doi:10.1038/s44221-022-00014-z |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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:10.1101/2022.05.15.490691 |
 | 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 |
 | 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 |
 | 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). 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. (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. (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). doi:10.1016/J.ENVINT.2021.106885 |
 | 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. doi:10.1016/J.ENVINT.2021.106885 |
 | 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 |
| 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 |
 | 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 |
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 |
 | 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 |
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 |
 | 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 |
 | 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 |
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). NORMAN-SLE (Suspect List Exchange) Update for NORMAN GA in Milan, Nov 2019 [Paper presentation]. NORMAN GA. doi:10.5281/zenodo.3552988 |
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., 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
 | 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 |
