This repository contains the data generated during the PhD project: Structure-Based Prediction of Protein Behavior in Preparative Chromatography
By Tim Neijenhuis in Delft University of Technology
Supervisors: Marcel Ottens and Marieke Klijn
Department of Biotechnology, Section of Bioprocess Engineering.
When using the data, please refer using:
Neijenhuis, T., Le Bussy, O., Geldhof, G., Klijn, M. E., & Ottens, M. (2024). Predicting protein retention in ionâexchange chromatography using an open source QSPR workflow. Biotechnology Journal, 19(3), 2300708.
Keulen, D., Neijenhuis, T., Lazopoulou, A., Disela, R., Geldhof, G., Le Bussy, O., ... & Ottens, M. (2025). From protein structure to an optimized chromatographic capture step using multiscale modeling. Biotechnology Progress, 41(1), e3505.
Disela, R., Neijenhuis, T., Le Bussy, O., Geldhof, G., Klijn, M., Pabst, M., & Ottens, M. (2024). Experimental characterization and prediction of Escherichia coli host cell proteome retention during preparative chromatography. Biotechnology and Bioengineering, 121(12), 3848-3859.
The objective of the PhD project was to predict the behavior of proteins for different chromatographic columns using molecular modeling methods.
This repository contains all predicted and measured values for each protein for the different columns investigated during the research in a CSV format.
These name of each file is identical to the figure presented in the dissertation stating first the chapter followed by the figure (as {chapter}_data_{figure}.csv).
" authors: - family-names: Neijenhuis given-names: Tim orcid: "https://orcid.org/0000-0002-6214-5438" title: "Data accompanying the PhD dissertation "Structure-Based Prediction of Protein Behavior in Preparative Chromatography"" keywords: version: 1 identifiers: - type: doi value: 10.4121/0c67a2a7-3ead-4f1d-acac-9e1ef843d0d2.v1 license: CC BY-NC-ND 4.0 date-released: 2025-07-08