Examples¶
QualX installs three test diffraction patterns together with the application,
in the share/qualx/examples folder inside the installation directory (for
example <install_dir>/share/qualx/examples on Linux). They can be opened
directly with File → Import Diffraction Pattern.
All three patterns are laboratory data collected with CuKα radiation, and all are multi-phase mixtures with known ("true") weight fractions — they are useful both for trying out the Search & Match workflow described in Getting Started and for checking the accuracy of the Quantitative Phase Analysis (RIR) results against a reference composition.
Example 1 — example1.dat¶
A three-phase mixture prepared in the laboratory.
| Phase | True weight fraction |
|---|---|
| Corundum | 50.0% |
| Silicon | 30.0% |
| Lanthanum hexaboride | 20.0% |
This is the simplest of the three mixtures and a good first test of the default Search & Match settings (no restraints needed).
Example 2 — CPD2.dat¶
A four-phase sample from a round-robin study on Quantitative Phase Analysis (QPA) organized by the IUCr Commission on Powder Diffraction. The diffraction data are affected by preferred orientation effects, which makes the quantitative step less straightforward than Example 1.
| Phase | True weight fraction |
|---|---|
| Corundum | 21.27% |
| Zincite | 19.94% |
| Fluorite | 22.53% |
| Brucite | 36.26% |
Example 3 — MIXT_5.dat¶
A five-phase mixture prepared in the laboratory — the most demanding of the three examples, useful for testing Search & Match restraints (e.g. chemical composition or cell parameters) when the unrestrained result list becomes too large to inspect by hand.
| Phase | True weight fraction |
|---|---|
| Corundum | 28.40% |
| Lanthanum hexaboride | 18.70% |
| Zincite | 13.10% |
| Calcite | 30.90% |
| Silicon | 8.90% |
Suggested workflow¶
- Import one of the example patterns (File → Import Diffraction Pattern).
- Run background subtraction and peak search as described in Getting Started.
- Run Search → Search & Match against a reference database containing the expected phases (e.g. corundum, silicon, zincite, fluorite, brucite, calcite, lanthanum hexaboride).
- Accept the matching phases one by one and compare the RIR weight fractions shown in the Quantitative panel against the true values listed above.