Dr. S. (Saer) Samanipour
Faculty of Science
Van 't Hoff Institute for Molecular Sciences
Visiting address
- Science Park 904
- Room number: C3.259
Postal address
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Postbus 94157
1090 GD Amsterdam
Contact details
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Publications
2025
- Alonso, L. L., Slagboom, J., Casewell, N. R., Samanipour, S., & Kool, J. (2025). Categorization and Characterization of Snake Venom Variability through Intact Toxin Analysis by Mass Spectrometry. Journal of Proteome Research, 24(3), 1329-1341. https://doi.org/10.1021/acs.jproteome.4c00923
Ciccarelli, D., Samanipour, S., Rapp-Wright, H., Bieber, S., Letzel, T., O’Brien, J. W., Marczylo, T., Gant, T. W., Vineis, P., & Barron, L. P. (2025). Bridging knowledge gaps in human chemical exposure via drinking water with non-target screening. Critical Reviews in Environmental Science and Technology, 55(3), 190-214. https://doi.org/10.1080/10643389.2024.2396690 [details]- Hulleman, T., Samanipour, S., Haddad, P. R., Rauert, C., Okoffo, E. D., Thomas, K. V., & O'Brien, J. W. (2025). Machine Learning for Predicting Environmental Mobility Based on Retention Behavior. Environmental Science and Technology. Advance online publication. https://doi.org/10.1021/acs.est.5c07274
- Llambrich, M., Van Der Kloet, F. M., Sementã©, L., Rodrigues, A., Samanipour, S., Stefanuto, P. H., Westerhuis, J. A., Cumeras, R., & Brezmes, J. (2025). GcDUO: an open-source software for GC × GC-MS data analysis. Briefings in Bioinformatics, 26(2), Article bbaf080. https://doi.org/10.1093/bib/bbaf080
- Ngan, H.-L., Turkina, V., van Herwerden, D., Yan, H., Cai, Z., & Samanipour, S. (2025). Machine Learning for Enhanced Identification Probability in RPLC/HRMS Nontargeted Workflows. Analytical Chemistry, 97(33), 18028-18035. https://doi.org/10.1021/acs.analchem.5c01873
- Renai, L., Turkina, V., Hulleman, T., Nikolopoulos, A., Gargano, A. F. G., Amato, E. D., Del Bubba, M., & Samanipour, S. (2025). A Novel Chemical-Space-Dependent Strategy for Compound Selection in Non-target LC-HRMS Method Development Using Physicochemical and Structural Data. Environmental Science and Technology Letters, 12(9), 1162-1168. https://doi.org/10.1021/acs.estlett.5c00759
- Schmidt, T. C., Renner, G., & Samanipour, S. (2025). Computational mass spectrometry for exposomics in non‑target screening. Analytical and Bioanalytical Chemistry. Advance online publication. https://doi.org/10.1007/s00216-025-06093-7
- Turkina, V., Gringhuis, J. T., Boot, S., Petrignani, A., Corthals, G., Praetorius, A., O’Brien, J. W., & Samanipour, S. (2025). Prioritization of Unknown LC-HRMS Features Based on Predicted Toxicity Categories. Environmental Science and Technology, 59(16), 8004-8015. https://doi.org/10.1021/acs.est.4c13026
- de Koning, J. C., van der Schans, M. J., Chau, L. F., Venema, T., Salentijn, G. I., Samanipour, S., Bon, G., Ramaker, H.-J., van Wieringen, T., Oomens, J., & van Asten, A. C. (2025). Rapid On-Site NIR Spectroscopic Characterization of CWA Liquids Using a Novel 3D-Printed Glass Cell. Analytical Chemistry, 97(38), 20973-20981. https://doi.org/10.1021/acs.analchem.5c03719
2024
- Alonso, L. L., van Thiel, J., Slagboom, J., Dunstan, N., Modahl, C. M., Jackson, T. N. W., Samanipour, S., & Kool, J. (2024). Studying Venom Toxin Variation Using Accurate Masses from Liquid Chromatography-Mass Spectrometry Coupled with Bioinformatic Tools. Toxins, 16(4), Article 181. https://doi.org/10.3390/toxins16040181 [details]
- Bade, R., van Herwerden, D., Rousis, N., Adhikari, S., Allen, D., Baduel, C., Bijlsma, L., Boogaerts, T., Burgard, D., Chappell, A., Driver, E. M., Sodre, F. F., Fatta-Kassinos, D., Gracia-Lor, E., Gracia-Marín, E., Halden, R. U., Heath, E., Jaunay, E., Krotulski, A., ... Mueller, J. (2024). Workflow to facilitate the detection of new psychoactive substances and drugs of abuse in influent urban wastewater. Journal of Hazardous Materials, 469, Article 133955. https://doi.org/10.1016/j.jhazmat.2024.133955 [details]
- Bonetti, J. L., Kranenburg, R. F., Hokanson, S., Pothier, M., Samanipour, S., & van Asten, A. C. (2024). Improved differentiation of NPS analogs through the application of chemometric methods to GC-solid deposition-FTIR spectra. Forensic Chemistry, 41, Article 100619. https://doi.org/10.1016/j.forc.2024.100619 [details]
- Giubertoni, G., Rachid, M. G., Moll, C., Hilbers, M., Samanipour, S., & Woutersen, S. (2024). UV/Visible Diffusion-Ordered Spectroscopy: A Simultaneous Probe of Molecular Size and Electronic Absorption. Analytical Chemistry, 96(39), 15168–15176. https://doi.org/10.1021/acs.analchem.4c02026 [details]
- Milani, N. B. L., García-Cicourel, A. R., Blomberg, J., Edam, R., Samanipour, S., Bos, T. S., & Pirok, B. W. J. (2024). Generating realistic data through modeling and parametric probability for the numerical evaluation of data processing algorithms in two-dimensional chromatography. Analytica Chimica Acta, 1312, Article 342724. https://doi.org/10.1016/j.aca.2024.342724 [details]
- Renai, L., Del Bubba, M., Gargano, A. F. G., & Samanipour, S. (2024). Consolidating two-dimensional liquid chromatography–high-resolution tandem mass spectrometry (LC×LC-HRMS/MS) technique for the non-targeted analysis of poly- and perfluorinated substances: A trial on aqueous film-forming foams. Science of the Total Environment, 952, Article 175908. https://doi.org/10.1016/j.scitotenv.2024.175908 [details]
- Sadia, M., Boudguiyer, Y., Helmus, R., Seijo, M., Praetorius, A., & Samanipour, S. (2024). A stochastic approach for parameter optimization of feature detection algorithms for non-target screening in mass spectrometry. Analytical and Bioanalytical Chemistry. Advance online publication. https://doi.org/10.1007/s00216-024-05425-3
- Samanipour, S., Barron, L. P., van Herwerden, D., Praetorius, A., Thomas, K. V., & O’Brien, J. W. (2024). Exploring the Chemical Space of the Exposome: How Far Have We Gone? JACS AU, 4(7), 2412-2425. https://doi.org/10.1021/jacsau.4c00220 [details]
- van Herwerden, D., Nikolopoulos, A., Barron, L. P., O'Brien, J. W., Pirok, B. W. J., Thomas, K. V., & Samanipour, S. (2024). Exploring the chemical subspace of RPLC: A data driven approach. Analytica Chimica Acta, 1317, Article 342869. https://doi.org/10.1016/j.aca.2024.342869 [details]
- van den Hurk, R. S., Lagerwaard, B., Terlouw, N. J., Sun, M., Tieleman, J. J., Verstegen, A. X., Samanipour, S., Pirok, B. W. J., & Gargano, A. F. G. (2024). Comprehensive Two-Dimensional Liquid Chromatography-High-Resolution Mass Spectrometry for Complex Protein Digest Analysis Using Parallel Gradients. Analytical Chemistry, 96(22), 9294-9301. https://doi.org/10.1021/acs.analchem.4c02172 [details]
2023
- Ahmed, F., Tscharke, B., O’Brien, J. W., Hall, W. D., Cabot, P. J., Sowa, P. M., Samanipour, S., & Thomas, K. V. (2023). National Wastewater Reconnaissance of Analgesic Consumption in Australia. Environmental Science and Technology, 57(4), 1712-1720. https://doi.org/10.1021/acs.est.2c06691 [details]
- Alonso, L. L., Slagboom, J., Casewell, N. R., Samanipour, S., & Kool, J. (2023). Metabolome-Based Classification of Snake Venoms by Bioinformatic Tools. Toxins, 15(2), Article 161. https://doi.org/10.3390/toxins15020161 [details]
- Boelrijk, J., van Herwerden, D., Ensing, B., Forré, P., & Samanipour, S. (2023). Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data. Journal of Cheminformatics, 15(1), Article 28. https://doi.org/10.1186/s13321-023-00699-8 [details]
- Bonetti, J. L., Kranenburg, R. F., Schoonderwoerd, E., Samanipour, S., & van Asten, A. C. (2023). Instrument-independent chemometric models for rapid, calibration-free NPS isomer differentiation from mass spectral GC-MS data. Forensic Science International, 348, Article 111650. https://doi.org/10.1016/j.forsciint.2023.111650 [details]
- Dewapriya, P., Chadwick, L., Gorji, S. G., Schulze, B., Valsecchi, S., Samanipour, S., Thomas, K. V., & Kaserzon, S. L. (2023). Per- and polyfluoroalkyl substances (PFAS) in consumer products: Current knowledge and research gaps. Journal of Hazardous Materials Letters, 4, Article 100086. https://doi.org/10.1016/j.hazl.2023.100086 [details]
- Dewapriya, P., Nilsson, S., Ghorbani Gorji, S., O'Brien, J. W., Bräunig, J., Gómez Ramos, M. J., Donaldson, E., Samanipour, S., Martin, J. W., Mueller, J. F., Kaserzon, S. L., & Thomas, K. V. (2023). Novel Per- and Polyfluoroalkyl Substances Discovered in Cattle Exposed to AFFF-Impacted Groundwater. Environmental Science and Technology, 57(36), 13635-13645. https://doi.org/10.1021/acs.est.3c03852 [details]
- Feraud, M., O'Brien, J. W., Samanipour, S., Dewapriya, P., van Herwerden, D., Kaserzon, S., Wood, I., Rauert, C., & Thomas, K. V. (2023). InSpectra - A platform for identifying emerging chemical threats. Journal of Hazardous Materials, 455, Article 131486. https://doi.org/10.1016/j.jhazmat.2023.131486 [details]
- Hollender, J., Schymanski, E. L., 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. (2023). NORMAN guidance on suspect and non-target screening in environmental monitoring. Environmental Sciences Europe, 35, Article 75. https://doi.org/10.1186/s12302-023-00779-4 [details]
- Hulleman, T., Turkina, V., O'Brien, J. W., Chojnacka, A., Thomas, K. V., & Samanipour, S. (2023). Critical Assessment of the Chemical Space Covered by LC-HRMS Non-Targeted Analysis. Environmental Science and Technology, 57(38), 14101-14492. https://doi.org/10.1021/acs.est.3c03606 [details]
- Samanipour, S., O'Brien, J. W., Reid, M. J., Thomas, K. V., & Praetorius, A. (2023). From Molecular Descriptors to Intrinsic Fish Toxicity of Chemicals: An Alternative Approach to Chemical Prioritization. Environmental Science and Technology, 57(46), 17950-17958. https://doi.org/10.1021/acs.est.2c07353 [details]
- Schulze, B., Heffernan, A. L., Samanipour, S., Gomez Ramos, M. J., Veal, C., Thomas, K. V., & Kaserzon, S. L. (2023). Is Nontarget Analysis Ready for Regulatory Application? Influence of Peak-Picking Algorithms on Data Analysis. Analytical Chemistry, 95(50), 18361-18369. https://doi.org/10.1021/acs.analchem.3c03003 [details]
- van Herwerden, D., O'Brien, J. W., Lege, S., Pirok, B. W. J., Thomas, K. V., & Samanipour, S. (2023). Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data. Analytical Chemistry, 95(33), 12247-12255. https://doi.org/10.1021/acs.analchem.3c00896 [details]
2022
- Allan, I. J., Samanipour, S., Manoli, K., Gigault, J., & Fatta-Kassinos, D. (2022). Examining the Relevance of the Microplastic-Associated Additive Fraction in Environmental Compartments. ACS Environmental Science and Technology Water, 2(3), 405-413. https://doi.org/10.1021/acsestwater.1c00310 [details]
- Bonetti, J. L., Samanipour, S., & van Asten, A. C. (2022). Utilization of Machine Learning for the Differentiation of Positional NPS Isomers with Direct Analysis in Real Time Mass Spectrometry. Analytical Chemistry, 94(12), 5029-5040. https://doi.org/10.1021/acs.analchem.1c04985 [details]
- Bos, T. S., Boelrijk, J., Molenaar, S. R. A., Veer, B. V. ., Niezen, L. E., van Herwerden, D., Samanipour, S., Stoll, D. R., Forré, P., Ensing, B., Somsen, G. W., & Pirok, B. W. J. (2022). Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography. Analytical Chemistry, 94(46), 16060-16068. https://doi.org/10.1021/acs.analchem.2c03160 [details]
- Mohammed Taha, H., O'Brien, J., Samanipour, S., van Wezel, A. P., & The NORMAN Association (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, Article 104. https://doi.org/10.1186/s12302-022-00680-6 [details]
- Molenaar, S. R. A., van de Put, B., Desport, J. S., Samanipour, S., Peters, R. A. H., & Pirok, B. W. J. (2022). Automated Feature Mining for Two-Dimensional Liquid Chromatography Applied to Polymers Enabled by Mass Remainder Analysis. Analytical Chemistry, 94(14), Article 5599-5607. https://doi.org/10.1021/acs.analchem.1c05336 [details]
- Renai, L., Del Bubba, M., Samanipour, S., Stafford, R., & Gargano, A. F. G. (2022). Development of a comprehensive two-dimensional liquid chromatographic mass spectrometric method for the non-targeted identification of poly- and perfluoroalkyl substances in aqueous film-forming foams. Analytica Chimica Acta, 1232, Article 340485. https://doi.org/10.1016/j.aca.2022.340485 [details]
- Rousis, N. I., Li, Z., Bade, R., McLachlan, M. S., Mueller, J. F., O'Brien, J. W., Samanipour, S., Tscharke, B. J., Thomaidis, N. S., & Thomas, K. V. (2022). Socioeconomic status and public health in Australia: A wastewater-based study. Environment International, 167, Article 107436. https://doi.org/10.1016/j.envint.2022.107436 [details]
- Shimko, K. M., O'Brien, J. W., Li, J., Tscharke, B. J., Brooker, L., Thai, P. K., Choi, P. M., Samanipour, S., & Thomas, K. V. (2022). In-Sewer Stability Assessment of Anabolic Steroids and Selective Androgen Receptor Modulators. Environmental Science and Technology, 56(3), 1627-1638. https://doi.org/10.1021/acs.est.1c03047 [details]
- Yang, F., van Herwerden, D., Preud’homme, H., & Samanipour, S. (2022). Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning. Molecules, 27(19), Article 6424. https://doi.org/10.3390/molecules27196424 [details]
- van Herwerden, D., O'Brien, J. W., Choi, P. M., Thomas, K. V., Schoenmakers, P., & Samanipour, S. (2022). Naive Bayes classification model for isotopologue detection in LC-HRMS data. Chemometrics and Intelligent Laboratory Systems, 223, Article 104515. https://doi.org/10.1016/j.chemolab.2022.104515 [details]
2021
- Ahmed, F., Li, J., O'Brien, J. W., Tscharke, B. J., Samanipour, S., Thai, P. K., Yuan, Z., Mueller, J. F., & Thomas, K. V. (2021). In-sewer stability of selected analgesics and their metabolites. Water Research, 204, Article 117647. https://doi.org/10.1016/j.watres.2021.117647 [details]
- Dessi, C., Okoffo, E. D., O'Brien, J., Gallen, M., Samanipour, S., Kaserzon, S., Rauert, C., Wang, X., & Thom, K. V. (2021). Plastics contamination of store-bought rice. Journal of Hazardous Materials, 416, Article 125778. https://doi.org/10.1016/j.jhazmat.2021.125778 [details]
- Okoffo, E. D., Donner, E., McGrath, S., Tscharke, B., O'Brien, J. W., O'Brien, S., Ribeiro, F., Burrows, S., Toapanta, T., Rauert, C., Samanipour, S., Mueller, J. F., & Thomas, K. V. (2021). Plastics in biosolids from 1950 to 2016: A function of global plastic production and consumption. Water Research, 201, Article 117367. https://doi.org/10.1016/j.watres.2021.117367 [details]
- Ribeiro, F., Okoffo, E. D., O'Brien, J. W., O'Brien, S., Harris, J. M., Samanipour, S., Kaserzon, S., Mueller, J. F., Galloway, T., & Thomas, K. (2021). Out of sight but not out of mind: size fractionation of plastics bioaccumulated by field deployed oysters. Journal of Hazardous Materials Letters, 2, Article 100021. https://doi.org/10.1016/j.hazl.2021.100021 [details]
- Rødland, E. S., Samanipour, S., Rauert, C., Okoffo, E. D., Reid, M. J., Heier, L. S., Lind, O. C., Thomas , K. V., & Meland, S. (2021). A novel method for the quantification of tire and polymer-modified bitumen particles in environmental samples by pyrolysis gas chromatography mass spectroscopy. Journal of Hazardous Materials, 423(Part A), Article 127092. https://doi.org/10.1016/j.jhazmat.2021.127092 [details]
- Samanipour, S., Choi, P., O'Brien, J. W., Pirok, B. W. J., Reid, M. J., & Thomas, K. V. (2021). From Centroided to Profile Mode: Machine Learning for Prediction of Peak Width in HRMS Data. Analytical Chemistry, 93(49), 16562–16570. https://doi.org/10.1021/acs.analchem.1c03755 [details]
- Schulze, B., van Herwerden, D., Allan, I., Bijlsma, L., Etxebarria, N., Hansen, M., Merel, S., Vrana, B., Aalizadeh, R., Bajema, B., Dubocq, F., Coppola, G., Fildier, A., Fialová, P., Frøkjær, E., Grabic, R., Gago-Ferrero, P., Gravert, T., Hollender, J., ... Samanipour, S. (2021). Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis. Scientific Data, 8, Article 223. https://doi.org/10.1038/s41597-021-01002-w [details]
2020
- Ahmed, F., Tscharke, B., O'Brien, J., Thompson, J., Samanipour, S., Choi, P., Li, J., Mueller, J. F., & Thomas, K. (2020). Wastewater-based estimation of the prevalence of gout in Australia. Science of the Total Environment, 715. https://doi.org/10.1016/j.scitotenv.2020.136925
- Choi, P. M., O'Brien, J. W., Tscharke, B. J., Mueller, J. F., Thomas, K. V., & Samanipour, S. (2020). Population Socioeconomics Predicted Using Wastewater. Environmental Science and Technology, 7(8), 567–572. https://doi.org/10.1021/acs.estlett.0c00392 [details]
- 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, Article 100. https://doi.org/10.1186/s12302-020-00375-w [details]
- O'Brien, S., Okoffo, E. D., O'Brien, J., Ribeiro, F., Wang, X., Wright, S. L., Samanipour, S., Rauert, C., Toapanta, T. Y. A., Albarracin, R., & Thomas, K. V. (2020). Airborne emissions of microplastic fibres from domestic laundry dryers. Science of the Total Environment, 747, Article 141175. https://doi.org/10.1016/j.scitotenv.2020.141175 [details]
- Okoffo, E. D., Ribeiro, F., O'Brien, J. W., O'Brien, S., Tscharke, B. J., Gallen, M., Samanipour, S., Mueller, J. F., & Thomas, K. V. (2020). Identification and quantification of selected plastics in biosolids by pressurized liquid extraction combined with double-shot pyrolysis gas chromatography-mass spectrometry. Science of the Total Environment, 715. https://doi.org/10.1016/j.scitotenv.2020.136924
- Ribeiro, F., Okoffo, E. D., O'Brien, J. W., Fraissinet-Tachet, S., O'Brien, S., Gallen, M., Samanipour, S., Kaserzon, S., Mueller, J. F., Galloway, T., & Thomas, K. V. (2020). Correction to Quantitative Analysis of Selected Plastics in High-Commercial-Value Australian Seafood by Pyrolysis Gas Chromatography Mass Spectrometry. Environmental Science and Technology, 54(20), 13364. https://doi.org/10.1021/acs.est.0c05885
- Ribeiro, F., Okoffo, E. D., O'Brien, J. W., Fraissinet-Tachet, S., O'Brien, S., Gallen, M., Samanipour, S., Kaserzon, S., Mueller, J. F., Galloway, T., & Thomas, K. V. (2020). Quantitative analysis of selected plastics in high commercial value Australian seafood by Pyrolysis Gas Chromatography Mass Spectrometry. Environmental Science and Technology, 54(15), 9408–9417. https://doi.org/10.1021/acs.est.0c02337 [details]
- Samanipour, S., Reid, M. J., Rundberget, J. T., Frost, T. K., & Thomas V, K. (2020). Concentration and Distribution of Naphthenic Acids in the Produced Water from Offshore Norwegian North Sea Oilfields. Environmental Science and Technology, 54(5), 2707-2714. https://doi.org/10.1021/acs.est.9b05784
- Schulze, B., Jeon, Y., Kaserzon, S., Heffernan, A. L., Dewapriya, P., O'Brien, J., Gomez Ramos , M. J., Ghorbani Gorji, S., Mueller, J. F., Thomas, K. V., & Samanipour, S. (2020). An assessment of Quality Assurance/Quality Control Efforts in High Resolution Mass Spectrometry Non-Target Workflows for Analysis of Environmental Samples. TrAC Trends in Analytical Chemistry, 133, Article 116063. https://doi.org/10.1016/j.trac.2020.116063 [details]
2019
- Choi, P. M., Tscharke, B., Samanipour, S., Hall, W. D., Gartner, C. E., Mueller, J. F., Thomas, K. V., & O'Brien, J. W. (2019). Social, demographic, and economic correlates of food and chemical consumption measured by wastewater-based epidemiology. Proceedings of the National Academy of Sciences of the United States of America, 116(43), 21864-21873. https://doi.org/10.1073/pnas.1910242116
- Gallen, C., Heffernan, A. L., Kaserzon, S., Dogruer, G., Samanipour, S., Gomez-Ramos, M. J., & Mueller, J. F. (2019). Integrated chemical exposure assessment of coastal green turtle foraging grounds on the Great Barrier Reef. Science of the Total Environment, 657, 401-409. https://doi.org/10.1016/j.scitotenv.2018.11.322
- Samanipour, S., Hooshyari, M., Baz-Lomba, J. A., Reid, M. J., Casale, M., & Thomas, K. V. (2019). The effect of extraction methodology on the recovery and distribution of naphthenic acids of oilfield produced water. Science of the Total Environment, 652, 1416-1423. https://doi.org/10.1016/j.scitotenv.2018.10.264
- Samanipour, S., Kaserzon, S., Vijayasarathy, S., Jiang, H., Choi, P., Reid, M. J., Mueller, J. F., & Thomas, K. V. (2019). Machine learning combined with non-targeted LC-HRMS analysis for a risk warning system of chemical hazards in drinking water: A proof of concept. Talanta, 195, 426-432. https://doi.org/10.1016/j.talanta.2018.11.039
- Samanipour, S., Martin, J. W., Lamoree, M. H., Reid, M. J., & Thomas, K. V. (2019). Letter to the Editor: Optimism for Nontarget Analysis in Environmental Chemistry. Environmental Science and Technology, 53(10), 5529-5530. https://doi.org/10.1021/acs.est.9b01476
- Samanipour, S., O'Brien, J. W., Reid, M. J., & Thomas V, K. (2019). Self Adjusting Algorithm for the Nontargeted Feature Detection of High Resolution Mass Spectrometry Coupled with Liquid Chromatography Profile Data. Analytical Chemistry, 91(16), 10800-10807. https://doi.org/10.1021/acs.analchem.9b02422
2018
- Alyzakis, 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. L., 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. https://doi.org/10.1021/acs.est.8b00365
- Samanipour, S., Baz-Lomba, J. A., Reid, M. J., Ciceri, E., Rowland, S., Nilsson, P., & Thomas, K. V. (2018). Assessing sample extraction efficiencies for the analysis of complex unresolved mixtures of organic pollutants: A comprehensive non-target approach. Analytica Chimica Acta, 1025, 92-98. https://doi.org/10.1016/j.aca.2018.04.020
- Samanipour, S., Reid, M. J., Baek, K., & Thomas, K. V. (2018). Combining a Deconvolution and a Universal Library Search Algorithm for the Nontarget Analysis of Data-Independent Acquisition Mode Liquid Chromatography-High-Resolution Mass Spectrometry Results. Environmental Science and Technology, 52(8), 4694-4701. https://doi.org/10.1021/acs.est.8b00259
2017
- Samanipour, S., Baz-Lomba, J. A., Alygizakis, N. A., Reid, M. J., Thomaidis, N. S., & Thomas, K. V. (2017). Two stage algorithm vs commonly used approaches for the suspect screening of complex environmental samples analyzed via liquid chromatography high resolution time of flight mass spectroscopy: A test study. Journal of Chromatography A, 1501, 68-78. https://doi.org/10.1016/j.chroma.2017.04.040
- Samanipour, S., Dimitriou-Christidis, P., Nabi, D., & Arey, J. S. (2017). Elevated Concentrations of 4-Bromobiphenyl and 1,3,5-Tribromobenzene Found in Deep Water of Lake Geneva Based on GCxGC-ENCI-TOFMS and GCxGC-mu ECD. ACS Omega, 2(2), 641-652. https://doi.org/10.1021/acsomega.6b00440
- Samanipour, S., Reid, M. J., & Thomas, K. V. (2017). Statistical Variable Selection: An Alternative Prioritization Strategy during the Nontarget Analysis of LC-HR-MS Data. Analytical Chemistry, 89(10), 5585-5591. https://doi.org/10.1021/acs.analchem.7b00743
2016
- Samanipour, S., Langford, K., Reid, M. J., & Thomas, K. V. (2016). A two stage algorithm for target and suspect analysis of produced water via gas chromatography coupled with high resolution time of flight mass spectrometry. Journal of Chromatography A, 1463, 153-161. https://doi.org/10.1016/j.chroma.2016.07.076
2015
- Dimitriou-Christidis, P., Bonvin, A., Samanipour, S., Hollender, J., Rutler, R., Westphale, J., Gros, J., & Arey, J. S. (2015). GCxGC Quantification of Priority and Emerging Nonpolar Halogenated Micropollutants in All Types of Wastewater Matrices: Analysis Methodology, Chemical Occurrence, and Partitioning. Environmental Science and Technology, 49(13), 7914-7925. https://doi.org/10.1021/es5049122
- Samanipour, S., Dimitriou-Christidis, P., Gros, J., Grange, A., & Arey, J. S. (2015). Analyte quantification with comprehensive two-dimensional gas chromatography: Assessment of methods for baseline correction, peak delineation, and matrix effect elimination for real samples. Journal of Chromatography A, 1375, 123-139. https://doi.org/10.1016/j.chroma.2014.11.049
2009
- Giovannetti, R., Alibabaei, L., & Samanipour, S. (2009). Structure investigations of binary azeotrope of diethyl amine-acetone by FT-IR and H-1 NMR spectroscopy. Spectrochimica acta. Part A: Molecular and biomolecular spectroscopy, 72(2), 390-393. https://doi.org/10.1016/j.saa.2008.10.008
2020
- Ribeiro, F., Okoffo, E. D., O'Brien, J. W., Fraissinet-Tachet, S., O'Brien, S., Gallen, M., Samanipour, S., Kaserzon, S., Mueller, J. F., Galloway, T., & Thomas, K. V. (2020). Response to Comment on “Quantitative Analysis of Selected Plastics in High-Commercial-Value Australian Seafood by Pyrolysis Gas Chromatography Mass Spectrometry”. Environmental Science and Technology, 54(23), 15556–15557. https://doi.org/10.1021/acs.est.0c07097 [details]
Prize / grant
- Groot, A., Ellis-Monaghan, J., Forré, P. & Samanipour, S. (2024). MMD hub grant: Predicting and designing olfactory molecules. https://hims.uva.nl/shared/faculteiten/en/faculteit-der-natuurwetenschappen-wiskunde-en-informatica/news/2024/07/nine-research-projects-chos…
- van Bommel, M., Samanipour, S. & Pirok, B. (2024). Controlled Study Of Light Induced Degradation by Advancing Technology (ConSOLIDATe). https://hims.uva.nl/content/news/2024/12/nwo-funding-for-advanced-study-of-light-induced-materials-degradation.html
- Samanipour, S. (2023). Honorary Associate Professor.
- Samanipour, S., Praetorius, A. & Forré, P. (2023). AI4Plastics.
- van Asten, A., Samanipour, S. & de Koning, J. (2023). INDICATOR - INstrumental and Data science solutions for In-theatre identification of Chemical warfare Agents by military operaTORs. https://hims.uva.nl/content/news/2023/03/improving-the-on-site-detection-of-chemical-warfare-agents.html
- Petrignani, A. & Samanipour, S. (2021). KI funding (PPS).
- Samanipour, S. (2020). Appointment of honorary senior research fellow (Associ. Prof.) at The University of Queensland.
Membership / relevant position
- Samanipour, S. (2023-2026). Honorary Assoc Prof, University of Queensland.
- Samanipour, S. (2021-). Grant reviewer, German Research Foundation and invitation for M committee by NWO.
Media appearance
- Samanipour, S. (26-08-2024). Je zou willen dat er geen ramp voor nodig is om de volgende PFAS op te sporen, zegt deze milieuchemicus NRC. We need to map the chemical exposome. https://www.nrc.nl/nieuws/2024/08/25/je-zou-willen-dat-er-geen-ramp-voor-nodig-is-om-de-volgende-pfas-op-te-sporen-zegt-deze-milieuchemicus-a4863588
- Turkina, V. & Samanipour, S. (17-10-2023). Schadelijke stoffen zoals PFAS zijn topje van de ijsberg: ‘Slechts 2% van chemicaliën is bekend’. Folia. Schadelijke stoffen zoals PFAS zijn topje van de ijsberg: ‘Slechts 2% van chemicaliën is bekend’. https://www.folia.nl/wetenschap/159099/schadelijke-stoffen-zoals-pfas-zijn-topje-van-de-ijsberg-slechts-2-van-chemicalien-is-bekend
- Samanipour, S. (18-07-2020). Analysing waste water may assist census takers The Economist. Analysing waste water may assist census takers. https://www.economist.com/science-and-technology/2020/07/18/analysing-waste-water-may-assist-census-takers
Journal editor
- Samanipour, S. (editor) (2023). Chemosphere (Journal).
Talk / presentation
- Samanipour, S. (speaker) (12-2020). How many fragments do we need? A stochastic strategy to the chemical identification, CHAINS 2020.
- Samanipour, S. (speaker) (30-10-2020). Big data and analytical chemistry: A love and hate relationship!, ACID 2020.
- Samanipour, S. (speaker) (7-10-2020). Artificial Intelligence and Analytical Chemistry: How Excited Should We Get, FASTest 2020 e-lectures (Coast).
- Samanipour, S. (speaker) (10-7-2020). An HRMS tool box for unraveling the enviornmental exposome, EnvChem2020.
2025
2025
- Hulleman, T., Samanipour, S., Haddad, P., Raurert, C., Okoffo, E., Thomas, K. & O'Brien, J. (23-5-2025). Data for: Machine learning for predicting environmental mobility based on retention behaviour. Zenodo. https://doi.org/10.5281/zenodo.15493723
- NGAN, H.-L., Viktoriia, T., van Herwerden, D., Yan, H., Cai, Z. & Samanipour, S. (28-1-2025). Additional Data from: Machine Learning for Enhanced Identification in RPLC/HRMS Non-Targeted Workflows. Zenodo. https://doi.org/10.5281/zenodo.14752892
2024
- Hulleman, T., Samanipour, S., Haddad, P. R., Okoffo, E., Thomas, K. V., O'Brien, J. & Raurert, C. (13-9-2024). Data for: Machine learning for predicting environmental mobility based on retention behaviour. Zenodo. https://doi.org/10.5281/zenodo.13756045
- Kaserzon, S., Hansen, M., Krauss, M., Schulze, T., Gago-Ferrero, P., Fildier, A., Rostkowski, P., Kruve, A., Haglund, P. S., Vorkamp, K., Bijlsma, L., Brunner, A., Rauert, C. B., Vulliet, E., Gil-Solsona, R., Schulze, B., Singh, R. R., Celma, A., Merel, S., … Lamorée, M. H. (2024). Additional file 1 of NORMAN guidance on suspect and non-target screening in environmental monitoring. Figshare. https://doi.org/10.6084/m9.figshare.26989486.v1
2023
- Dewapriya, P., Nilsson, S., Gorji, S., O'Brien, J. W., Bräunig, J., Ramos, M., Donaldson, E., Samanipour, S., Martin, J. W., Martine, J. F. ., Kaserzon, S. L. & Thomas, K. V. (8-5-2023). Novel Per- and Polyfluoroalkyl Substances Discovered in Cattle Exposed to AFFF-Impacted Groundwater. Zenodo. https://doi.org/10.5281/zenodo.7905643
- van Herwerden, D. & Samanipour, S. (2023). Dataset: Cumulative neutral loss model for fragment detection in HRMS data. Figshare. https://doi.org/10.6084/m9.figshare.22004417.v3
- van Herwerden, D. & Samanipour, S. (2023). Dataset for: RPLC chemical space prediction. Figshare. https://doi.org/10.6084/m9.figshare.22587262
2022
- Samanipour, S. (17-6-2022). The output of the models for Norman SusDat. Universiteit van Amsterdam. https://doi.org/10.21942/uva.20089805.v1
- Samanipour, S. (17-6-2022). FishTox Data. Universiteit van Amsterdam. https://doi.org/10.21942/uva.20089751.v1
- Samanipour, S. (17-6-2022). Norman descriptors and predicted LC50. Universiteit van Amsterdam. https://doi.org/10.21942/uva.20089787.v1
- Mohammed Taha, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. 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. L. (2022). Additional file 3 of The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Springer Nature. https://doi.org/10.6084/m9.figshare.21382490.v1
- Mohammed Taha, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. 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. L. (2022). Additional file 4 of The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Springer Nature. https://doi.org/10.6084/m9.figshare.21382496.v1
- Mohammed Taha, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. 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. L. (2022). Additional file 1 of The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Springer Nature. https://doi.org/10.6084/m9.figshare.21382484.v1
- Mohammed Taha, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. 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. L. (2022). The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Springer Nature. https://doi.org/10.6084/m9.figshare.c.6261311.v1
- Mohammed Taha, H., Aalizadeh, R., Alygizakis, N., Antignac, J.-P., Arp, H. 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. L. (2022). Additional file 5 of The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry. Springer Nature. https://doi.org/10.6084/m9.figshare.21382502.v1
2021
- Samanipour, S. (24-11-2021). SACA Figures. Universiteit van Amsterdam. https://doi.org/10.21942/uva.14618085.v1
- Samanipour, S. (28-4-2021). NORMAN Collaborative Trial on Passive Sampling and Non-target Screening (NTS) - Own method (individual files). Universiteit van Amsterdam. https://doi.org/10.21942/uva.14455965.v2
- Samanipour, S. (28-4-2021). NORMAN Collaborative Trial on Passive Sampling and Non-target Screening (NTS) - Metadata. Universiteit van Amsterdam. https://doi.org/10.21942/uva.13562267.v3
- Samanipour, S. (28-4-2021). NORMAN Collaborative Trial on Passive Sampling and Non-target Screening (NTS) - Instruction file. Universiteit van Amsterdam. https://doi.org/10.21942/uva.14501100.v2
- Samanipour, S. (28-4-2021). NORMAN Collaborative Trial on Passive Sampling and Non-target Screening (NTS) - Pre-defined method (individual files).. Universiteit van Amsterdam. https://doi.org/10.21942/uva.14447595
- Schulze, B., van Herwerden, D., Allan, I., Bijlsma, L., Etxebarria, N., Hansen, M., Merel, S., Vrana, B., Aalizadeh, R., Bajema, B., Dubocq, F., Coppola, G., Fildier, A., Fialová, P., Frøkjær, E., Grabic, R., Gago-Ferrero, P., Gravert, T., Hollender, J., … Samanipour, S. (2021). Metadata record for: Inter-laboratory high resolution mass spectrometry dataset based on passive sampling of drinking water for non-target analysis. Figshare. https://doi.org/10.6084/m9.figshare.15028665.v1
- Samanipour, S., van Herwerden, D., Kaserzon, S., Schulze, B., Allan, I., Bijlsma, L., Etxebarria, N., Hansen, M., Merel, S., Vrana, B., Aalizadeh, R., Bajema, B., Dubocq, F., Coppola, G., Fildier, A., Fialová, P., Frøkjær, E., Grabic, R., Gago-Ferrero, P., … Young, R. (2021). MassIVE MSV000087368 - GNPS Inter-laboratory dataset from a collaborative trial for future use in the development of non-target analysis. UC San Diego. https://doi.org/10.25345/c5jv6c
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Ancillary activities
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Ciccarelli, D., Samanipour, S., Rapp-Wright, H., Bieber, S., Letzel, T., O’Brien, J. W., Marczylo, T., Gant, T. W., Vineis, P., & Barron, L. P. (2025). Bridging knowledge gaps in human chemical exposure via drinking water with non-target screening. Critical Reviews in Environmental Science and Technology, 55(3), 190-214.