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