Joint fit: ferrite and austenite, BEER¶

The same staged fit as the Python and Command line tutorials, in the app. Its structure and experiment come from EasyDiffraction's collection with Load ▾ From web…, and each stage frees its parameters in the Parameters table on Analysis before the fit.

Create a project¶

Press Start on Home, then Create a new project, and give it a name.

Load the structures¶

On Structure, choose Load ▾ From web…, search for each entry by its id and click it:

• pd-neut-tof_ferrite-austenite-beer-ferrite
• pd-neut-tof_ferrite-austenite-beer-austenite

Load the experiments¶

On Experiment, choose Load ▾ Full experiment From web…, search for each entry by its id and click it:

• pd-neut-tof_ferrite-austenite-beer-expt_s2
• pd-neut-tof_ferrite-austenite-beer-expt_n2

Add the relations¶

The project ties some parameters together from the start. On Analysis → Extra, add the aliases and constraints.

Set the minimizer¶

On Analysis → Extra, set the Minimizer as the case's project does: the Shift/s.u. stop rule and room for more iterations.

Start with nothing free¶

On Analysis, open the Free column header of the Parameters table and fix every parameter, so the stages below free one group at a time.

Scales and time-of-flight calibration¶

Both phases' scales and each bank's DIFC offset put the peaks in place and at the right height.

Filter the Linked structures parameters of expt_s2, choosing each in the datablock filter using the category filter and the Instrument parameters with offset in their name of expt_s2 and expt_n2, choosing each in the datablock filter using the category filter and the name filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Background¶

Each bank's background points; the last, past the end of the data, stays fixed.

Filter the Background parameters using the category filter, click the Free column header and choose Free · all; then filter the Background parameters of expt_s2 and expt_n2, choosing each in the datablock filter using the category filter, click the Free column header and choose Fixed · all, then press Fit in the status bar.

Peak widths¶

Each bank's widths.

Filter the Peak profile parameters with gamma_0 in their name of expt_s2 and expt_n2, choosing each in the datablock filter using the category filter and the name filter and the Peak profile parameters with sigma in their name of expt_s2 and expt_n2, choosing each in the datablock filter using the category filter and the name filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Displacement¶

Last, ferrite's displacement; austenite's follows it.

Choose ferrite in the datablock filter, then filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Correlations¶

The Correlations view on Analysis shows which fitted parameters move together.

Report¶

The Report page collects the structure, the experiment and the fit.