Research Group Environmental Cheminformatics

Recent 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. Buoso C, Seifert M, Lang M, Griffith CM, Talavera Andujar B, Castelo Rueda MP, Fischer C, Doerrier C, Talasz H, Zanon A, Pramstaller PP, Schymanski EL, Pichler I, Weiss G (2024) Dopamine‑iron homeostasis interaction rescues mitochondrial fitness in Parkinson’s disease, Neurobiology of Disease, 196:106506. DOI: 10.1016/j.nbd.2024.106506
  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

Key publications

  1. 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
  2. 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
  3. Elapavalore A, Kondic T, Singh RR, Shoemaker BA, Thiessen PA, Zhang J, Bolton EE, Schymanski EL (2023) Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures, Environ. Sci.: Processes Impacts, 15(11): 1788-1801. DOI: 10.1039/D3EM00181D
  4. 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
  5. 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
  6. Palm EH, Chirsir P, Krier J, Thiessen PA, Zhang J, Bolton EE, Schymanski EL (2023) ShinyTPs: Curating Transformation Products from Text Mining Results, Environmental Science and Technology Letters 10(10), 865-871. DOI: 10.1021/acs.estlett.3c00537
  7. 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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