![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() * 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() * 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 ![]() * 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | AURICH, D., Miles, O., & SCHYMANSKI, E. (31 December 2021). Historical Exposomics and High Resolution Mass Spectrometry. Exposome, 00 (0). doi:10.1093/exposome/osab007 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | SCHYMANSKI, E., & Bolton, E. E. (2021). FAIR-ifying the Exposome Journal: Templates for Chemical Structures and Transformations. Exposome, 006. doi:10.1093/exposome/osab006 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |
![]() ![]() | 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 ![]() |