High Throughput Software for Powder Diffraction and its Application to Heterogeneous Catalysis

TL;DR

This thesis introduces EasyDD, a high throughput software for processing large powder diffraction datasets from synchrotrons, demonstrating its application in studying catalysts and addressing data bottlenecks in modern spectral analysis.

Contribution

The paper presents EasyDD, a novel software tool designed to efficiently process large diffraction datasets, facilitating advanced spectral analysis and scientific research in catalysis.

Findings

EasyDD effectively processes large diffraction datasets from various techniques.

The software has been adopted by multiple research institutions.

Application of EasyDD enabled new insights in catalyst analysis.

Abstract

In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product of this PhD programme, specifically a software called 'EasyDD' developed by the author. This software was created to meet the increasing demand on data processing and analysis capabilities as required by modern detectors which produce huge quantities of data. Modern detectors coupled with the high intensity X-ray sources available at synchrotrons have led to the situation where datasets can be collected in ever shorter time scales and in ever larger numbers. Such large volumes of datasets pose a data processing bottleneck which augments with current and future instrument development. EasyDD has achieved its objectives and made significant contributions to scientific research. It can also be used as a model for more mature attempts in the future. EasyDD is currently in use by a number of researchers in a number of academic and research institutions to process high-energy diffraction data. These include data collected by different techniques such as Energy Dispersive Diffraction, Angle Dispersive Diffraction and Computer Aided Tomography. EasyDD has already been used in a number of published studies, and is currently in use by the High Energy X-Ray Imaging Technology project. The software was also used by the author to process and analyse datasets collected from synchrotron radiation facilities. In this regard, the thesis presents novel scientific research involving the use of EasyDD to handle large diffraction datasets in the study of alumina-supported metal oxide catalyst bodies. These data were collected using Tomographic Energy Dispersive Diffraction Imaging and Computer Aided Tomography techniques.