MAUD-batch-analysis: v1.0.0

A series of Python scripts to facilitate working with Materials Analysis Using Diffraction, MAUD in a batch analysis mode, for analysis of large synchrotron X-ray diffraction (SXRD) pattern image datasets.

MAUD's batch analysis mode can be used to extract material properties from a series of synchrotron diffraction pattern images. In particular, this package is focused on refining and extracting crystallographic texture for multiple phases from a series of diffraction pattern images, using MAUD's in-built E-WIMV texture refinement algorithm.

This package has been tested using MAUD Version 2.78 on Mac OS Monterey. MAUD batch mode has been tested using two different experimental datasets (from Diamond Light Source Ltd. in 2017 and in 2021). The data, analysis and results files for these experiments can be downloaded from a Zenodo release to accompany this package and to demonstrate MAUD batch mode.

Following successful completion of a MAUD batch mode analysis, the texture is extracted as an orientation distribution function (ODF) in the form of a text file using a Python script.

The package includes a separate folder of MTEX scripts, in MATLAB, for automatic analysis and plotting of the ODF slices, calculate texture intensity values and plot pole figures. More details about the setup of MTEX can be found in MTEX-scripts/README-MTEX.md

Contents

It is recommended the user works through the example notebooks in the following order:

1. `python_notebooks/MAUD Batch Mode Setup.ipynb` - A notebook for setting up and running MAUD in batch mode.

2. `python_notebooks/MAUD Batch Mode Analysis.ipynb` - A notebook for analysing the results of MAUD batch mode and for extracting crystallographic texture in the form of an ODF in text format.

3. `python_notebooks/MAUD Batch Mode Analysis - Minimise Error.ipynb` - A notebook for minimising the error of the Rietveld refinement in MAUD, by testing different refinement iterations.

Note, the `data/`, `analysis/` and `results/` folders contain instructions for downloading data that can be used as an example analysis, but a clear external file structure should be setup to support the analysis of large synchrotron datasets.

Installation

Instructions for installing the Python libraries to run the notebooks can be found in the README.md file.

Example Data, Analysis and Results

Example MAUD data, analysis and results files can be downloaded from a separate Zenodo release to accompany the MAUD-batch-analysis package. Please download these data, analysis and results files and unzip them into the respective folders in the MAUD-batch-analysis package, to run an example analysis with MAUD batch mode.