Datenpaket: XRD-CT Phase Map and Radial Profile Analysis for Catalyst Pellets

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. However, these parameters can be modified and adapted to other beamstop-processed XRD-CT phase maps.
Input data should consist of beamstop-processed XRD-CT phase maps exported in a compatible format, where each reconstructed map represents the spatial distribution of a fitted crystalline phase.
This repository represents the archived version associated with the corresponding scientific work. The actively maintained version of the code is available in the linked GitHub repository.
LINK: "https://github.com/Leonardolac97/XRD-CT-Radial-Profile-Analysis"

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.