Here you will find all of the TOPAS tutorials presented at the XPDF Analysis Workshop 2024.
Not all tutorials will be of relevance to your analysis needs, so feel free to pick and choose which tutorials you follow. We do however recommend all to complete tutorials 1-3 to understand the core theory.
Here you will find a summary of what each tutorial includes:
Tutorial | Summary | Appropriate to: | Prerequisite |
|---|---|---|---|
Introduction to TOPAS and jEdit | Basic overview of TOPAS, the macros available, brief descriptions and simple Pawley refinements. | Reference for all People completely new to TOPAS should complete the Pawley refinement before moving on | N/A |
| How to run a simple PDF refinement using the PDF macros. | All | N/A |
| Deeper dive into what the dQ, alpha and Lorentzian functions do and how to asertain them from your PDF instrument. | All | N/A |
| Discussion of the beq parameters within PDF refinements and how they differ to the standard thermal parameters in diffraction experiements. | All | N/A |
| How to use X-ray and neutron PDF data to obtain the best possible fit. | Dual radiation (X-ray/Neutron) source users | 1-3 |
| How to use the (1) rigid body editor, (2) how to create rigid bodies and (3) how to use rigid bodies in a refinement | Organics, pharmaceuticals and rigid structures | 1-3 |
| How to simulataneously model low- and high-r regions. | Solid state materials and materials that deviate from the average space group at low-r | 1-3 |
| Fitting local disorder alongside average structure using STLR and box-car type refinements | Materials that exhibit average and local structure that can be modelled using small-box refinements | 1-3, 6 |
| Fitting nanostructures by modelling local, average and intermolecular interactions | Nanostructured materials and intermolecular interactions over large length scales | 1-3, 7 |
| Fitting nanoparticles using both macros methodolgies that match peak cut offs and supercell methodologies | Nanomaterials that have an observable length scale in PDF | 1-3, 8 |
For any further information, comments or queries, please contact xpdf@diamond.ac.uk
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