Why use Excel for analysing PXRD data? (alternative view with large screen shots)

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Why use Excel for analysing PXRD data?

Excel is a general purpose spreadsheet program that can be used to manipulate and perform calculations on data as well as displaying data in various forms. Although more specialised alternatives exist, the advantage of using Excel is in its ubiquitousness in contrast to software supplied by the PXRD instrument manufacturers or scientific spreadsheet programs such as Origin that may not be available outside the home laboratory. Thus practice in the use of Excel develops an essential transferable skill.

Excel can be used for simple analysis of PXRD data, e.g. data visualisation and comparison. Visualisation of the PXRD data and comparison with other data or standard patterns should always be the first step in the analysis. With experience, the human eye can pick out many useful features in an X-Y plot of the data. Going beyond simple visualisation, purpose written crystallographic software exists for more specialised analyses.

The next few web pages show how PXRD data can be imported into Excel, displayed as an X-Y plot, and visually compared to other data. The following PXRD data sets will be used for demonstration purposes in these web pages (click mouse right-button on link and "Save link as..." to download:

• C05075.xml hydroxyapatite sample measured on Stoe Stadi-P diffractometer exported as an XML file;
• C05075.xye hydroxyapatite sample measured on Stoe Stadi-P diffractometer exported as a text file;
• D04763.xml hydroxyapatite sample measured on Siemens D500 diffractometer exported as an XML file;
• D04763.xye hydroxyapatite sample measured on Siemens D500 diffractometer exported as a text file.

One of the issues in using Excel is that its defaults are not well-suited for the production of high quality figures required for scientific reports. These pages will show how to customise the plot to generate a figure of the quality shown below:

Excel may also be used to plot multiple PXRD data sets as shown below:

Finally, with a bit of cunning, one can use Excel to plot traditional PXRD d-I stick diagrams on top of the measured PXRD patterns as shown in blue below:

As some of the screenshots are relatively large in terms of pixels, small and large formats are provided: clicking on the images toggles between them.

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