Malvern Panalytical (formerly PANalytical) diffractometers such as the Empyrean, Aeris and X'Pert
save their data as .xrdml. Many programs want a simple two-column .xy instead. This page
converts XRDML to .xy, .xye, CSV or Excel without HighScore.
How to convert XRDML to XY
- Upload the
.xrdmlfile, or several at once. Files following the XRDML schema versions 1.0 to 2.3 are read. - Keep the measured angle or switch the x axis to d-spacing, Q or Cu-equivalent 2θ; the intensity can stay in counts or become counts per second or percent of the strongest point.
- For a CSV with decimal commas, change CSV number format under More options.
- Download the
.xy. It opens in Origin, Excel, Python and most other analysis programs.
Why not just read the XML?
XRDML is XML, so you could open it in a text editor. But the counts sit in one long line, the angles are usually given only as a start and end position, and some measurements store beam attenuation factors that must be multiplied in. Older files (schema 1.x) also use a different element for the intensities than newer ones. The converter handles all of this:
- evenly spaced angles are rebuilt as start + i × (end − start)/(n − 1), matching HighScore's export to better than 10⁻⁹ degrees;
- attenuation factors are applied;
- the x axis follows the scan axis of the measurement, so ω, φ or χ scans get that angle instead of 2θ;
- every scan in the file is converted: the first goes into the
.xy, the rest into a ZIP with one file per scan.
Checked against HighScore
Counts were identical to HighScore's CSV and .xy exports of the same measurements, and the
independent xrayutilities reader gave the same values.
Other Panalytical and Philips formats
The same upload accepts older Philips PC-APD .rd files, .udf text files and HighScore CSV
exports. Note that the .rd format itself squeezes each count into 16 bits, losing up to about
0.5 % of the value; the file details point this out.
Uncertainties for refinement
Each line of the .xye carries, after angle and intensity, the point's standard uncertainty:
the square root of the counts. That is the same convention HighScore uses in its CSV export, and GSAS-II, TOPAS and
FullProf use it for weighting.
For d-spacing or Q instead of 2θ, see 2θ to d-spacing. Bruker and Rigaku users: BRML to XY, Rigaku RAS to XY.
More about what this tool reads and writes: XRD Pattern Converter (RAW, BRML, XRDML, RAS).