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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
    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
  • 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
  • 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
    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
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