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Results: 16
Number of items: 16
  • NGAN, H.-L., Turkina, V., van Herwerden, D., Yan, H., Cai, Z., & Samanipour, S. (2025, January 28). Additional Data from: Machine Learning for Enhanced Identification in RPLC/HRMS Non-Targeted Workflows [Data set]. Zenodo. https://doi.org/10.5281/zenodo.14752892
  • Open Access
    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
  • Open Access
    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
  • Open Access
    van Herwerden, D. (2024). Computational non-targeted analysis strategies for exploring the exposome chemical space. [Thesis, fully internal, Universiteit van Amsterdam].
  • Open Access
    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
  • van Herwerden, D., & Samanipour, S. (2023). Dataset for: RPLC chemical space prediction [Data set]. Figshare. https://doi.org/10.6084/m9.figshare.22587262
  • Open Access
    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
  • Open Access
    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
  • Open Access
    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
  • Open Access
    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
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