Research Group Environmental Cheminformatics

Recent publications

  1. Mayahi B, Palm EH, Schymanski EL (2026) Browsing FAIR Transformation Product Information with FAIR-TPs. ACS Environmental Au. DOI: 10.1021/acsenvironau.5c00314.
  2. Neumann S, Meier R, Wenk M, Elapavalore A, Nishioka T, Schulze T, Stravs M, Tsugawa H, Matsuda F, Schymanski EL (2026) MassBank: an Open and FAIR Mass Spectral Data Resource. Nucleic Acids Research, 54 (D1): D106-606. DOI: 10.1093/nar/gkaf1193.
  3. Aurich D, Schymanski EL (2026) Advances and Perspectives in Computer-Assisted Structure Elucidation: a Review, Digital Discovery. DOI: 10.1039/D5DD00438A.
  4. Talavera Andujar B, Schymanski EL (2026) High Resolution Mass Spectrometry to Investigate the Human Exposome: Where are We? Exposome, 6(1): osaf017. DOI: 10.1093/exposome/osaf017.
  5. Tisler S, Zweigle J, …, Schymanski EL, …, Christensen JH (2025) Nontarget and Suspect Screening of Fluorinated Ionic Liquids and PFAS in European Wastewaters using Supercritical Fluid Chromatography, Environmental Science & Technology, 59(39):21300-21311. DOI: 10.1021/acs.est.5c06876.

Key publications

  1. Elapavalore A, Ross DH, Grouès V, Aurich D, Krinsky AM, Kim S, Thiessen PA, Zhang J, Dodds JN, Baker ES, Bolton EE, Xu L, Schymanski EL (2025) PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data. Environmental Science & Technology Letters, 12(2):166-174. DOI: 10.1021/acs.estlett.4c01003.
  2. Talavera Andújar B, Pereira SL, Busi SB, 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 EL (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
  3. Aurich D, Schymanski EL, de Jesus Mathias F, Thiessen PA, Pang J (2024) Revealing Chemical Trends: Insights from Data-Driven Visualization and Patent Analysis in Exposomics Research, Environmental Science & Technology Letters, 11(10):1046-1052. DOI: 10.1021/acs.estlett.4c00560
  4. Talavera Andújar B, Mary A, Venegas C, Cheng T, Zaslavsky L, Bolton EE, Heneka MT, Schymanski EL (2023) 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
  5. Chirsir P, Palm EH, Baskaran S, Schymanski EL, Wang Z, Wolf R, Hale SE, Arp HPH (2024) Grouping strategies for assessing and managing persistent and mobile substances, Environmental Sciences Europe, 36(1):102. DOI: 10.1186/s12302-024-00919-4.
  6. Aurich D, Diderich P, Helmus R, Schymanski EL (2023) Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg, Environmental Sciences Europe, 35(1):94. DOI: 10.1186/s12302-023-00805-5.

Community publications

  1. Boatman AK, Chappel JR, Kirkwood-Donelson KI, Fleming JF, Reif DM, Schymanski EL, Rager JE, Baker ES (2025) Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry, Environmental Science & Technology, 59(33): 17711-17721. DOI: 10.1021/acs.est.5c01354.
  2. Haglund P, Alygizakis NA, Covaci A et al. (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.
  3. Hollender J, Schymanski EL, Ahrens L et al. (2023) NORMAN guidance on suspect and non-target screening in environmental monitoring, Environmental Sciences Europe, 35: 75. DOI: 10.1186/s12302-023-00779-4
  4. Schymanski EL, Zhang J, Thiessen PA, Chirsir P, Kondic T, Bolton EE (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
  5. Mohammed Taha H, (95 authors), Schymanski EL (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)1-26. DOI: 10.1186/s12302-022-00680-6

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