Introduction to TOPAS and jEdit

Introduction

jEdit and TOPAS can be an incredibly powerful and versatile tool when it comes to data analysis and particularly refinements of diffraction and pair distribution function (PDF) data.

Both softwares have a very active community and whilst the setup and macros within both are an important aspect, it is not what we plan to focus on for this workshop, we want to do PDF analysis! Therefore, we direct you to John Evans' wikipedia site for assistance, forums and macro downloads. The machines provided in this workshop have been setup to work for all of the tutorials that we present here.

If you do have specific questions about jEdit/TOPAS setup whilst attending the tutorials, please ask one of the demonstrators who will be able to assist.

Overview

In the 'Introduction to TOPAS' talk you were shown how to run a Pawley refinement. For people who have used TOPAS previously this tutorial is probably not necessary, but if you have never used TOPAS and jEdit for Rietveld refinement before it may be useful for you to work through the steps.

Required files

The introduction presentation
NaBH4.raw

Tutorial instructions

Open the PowerPoint file 'Introduction to TOPAS and PDF refinements FINAL.pptx' and work through slides 17-42 to perform a Pawley refinement on the data NaBH4.raw.

FAQs

How can I fix jEdit if some of the menu options don't do what they should?

Occasionally, when you've set up jEdit, the locations of the macros gets confused. Click Macros > Rescan Macros in jedit and try again.

Why does Topas tell me "No Ranges to Fit to"?

The first time you use Topas it may start in Interface Mode. Change it to Launch Mode by clicking the rocket icon:

This only needs to be done once: topas will remember that it is being used in Launch mode.