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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), 28. https://doi.org/10.1186/s13321-023-00699-8
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, 131486. https://doi.org/10.1016/j.jhazmat.2023.131486
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
2022
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]
Yang, F., van Herwerden, D., Preud’homme, H., & Samanipour, S. (2022). Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning. Molecules, 27(19), [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, [104515]. https://doi.org/10.1016/j.chemolab.2022.104515[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, [223]. https://doi.org/10.1038/s41597-021-01002-w[details]
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
2020
van Herwerden, D., Pirok, B. W. J., & Schoenmakers, P. J. (2020). Liquid Chromatography: Applications for the Oil and Gas Industry. In M. N. Dunkle, & W. L. Winniford (Eds.), Analytical Techniques in the Oil and Gas Industry for Environmental Monitoring (pp. 225-258). Wiley. https://doi.org/10.1002/9781119523314.ch5[details]
2021
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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