XRD-CT Phase Map and Radial Profile Analysis for Catalyst Pellets
De Campos, Leonardo
1; Sheppard, Thomas L.
1; Grunwaldt, Jan-Dierk
1
1 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)
1; Sheppard, Thomas L.
1; Grunwaldt, Jan-Dierk
11 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)
Abstract:
This dataset contains a Python/Jupyter Notebook-based workflow for visualizing and analyzing X-ray diffraction computed tomography (XRD-CT) phase maps from catalyst pellets.
The workflow allows the loading, organization, and visualization of spatially resolved reconstructed phase maps, where each map corresponds to the distribution of a fitted crystalline phase within a pellet cross-section.
The notebook includes tools for generating publication-style multi-panel phase maps, defining pellet masks from a selected reference phase, cleaning masks by filling internal holes and cracks, and calculating distance-to-surface radial profiles.
The radial coordinate is defined such that:
0 = pellet core
1 = outer pellet region
This approach avoids the need for a manually defined sample center and is suitable for irregular pellet shapes.
The workflow also includes diagnostic plots showing phase maps with iso-contours, radial binning histograms, and radial concentration profiles.
The script was developed using an Nb₂O₅-based catalyst pellet case study as reference; therefore, the default variables, phase dictionaries, mask definitions, and plotting settings follow this example dataset. ... mehr
The workflow allows the loading, organization, and visualization of spatially resolved reconstructed phase maps, where each map corresponds to the distribution of a fitted crystalline phase within a pellet cross-section.
The notebook includes tools for generating publication-style multi-panel phase maps, defining pellet masks from a selected reference phase, cleaning masks by filling internal holes and cracks, and calculating distance-to-surface radial profiles.
The radial coordinate is defined such that:
0 = pellet core
1 = outer pellet region
This approach avoids the need for a manually defined sample center and is suitable for irregular pellet shapes.
The workflow also includes diagnostic plots showing phase maps with iso-contours, radial binning histograms, and radial concentration profiles.
The script was developed using an Nb₂O₅-based catalyst pellet case study as reference; therefore, the default variables, phase dictionaries, mask definitions, and plotting settings follow this example dataset. ... mehr
| Zugehörige Institution(en) am KIT | Institut für Technische Chemie und Polymerchemie (ITCP) |
| Publikationstyp | Forschungsdaten |
| Publikationsdatum | 01.06.2026 |
| Erstellungsdatum | 27.05.2026 - 27.05.2026 |
| Identifikator | DOI: 10.35097/2phu5ftda3ngf41j KITopen-ID: 1000193634 |
| Lizenz | Creative Commons Namensnennung – Nicht kommerziell 4.0 International |
| Schlagwörter | XRD-CT, X-ray diffraction computed tomography, radial profile, catalyst pellets, phase maps, catalysis, and data analysis |
| Liesmich | The workflow is implemented in a Jupyter Notebook and uses beamstop-processed XRD-CT phase maps as input. Data can be loaded from local directories, organized by sample and crystalline phase, and used to generate phase-map figures, pellet masks, radial profiles, diagnostic iso-contour plots, and exported publication-quality figures. The notebook was prepared using an Nb₂O₅-based catalyst pellet case study as an example dataset. Phase names, plotting dictionaries, thresholds, mask definitions, and output paths can be modified by the user to accommodate other XRD-CT datasets. |
| Art der Forschungsdaten | Software |