HKL GUI: Integration

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HKL GUI: Integration

Now you can click "Integrate sets". The program will start to do the integration and the window will change to include the Mosaicity window and the "Integration Information" window. The latter can show the changes in Chi**2, Cell, Crystal or Mosaicity. After set one has been integrated, it will start to integrate set 2 and all other sets in case there are more, depending on the number of sets you have collected and selected for integration.

The Chi**2 values should stay within reasonable bounds (preferably below 2.0) during the whole run. They represent the difference between the expected location of the reflections and the center of gravity of the observed intensity.

The "cell" and "crystal" windows normally show perfectly straight lines during the whole integration process. Any observed changes in the "cell" can be indications of problems with the crystal condition. Changes in the "crystal" values can either indicate that the crystal is slipping (drift), or that it was not ideally centered (sinusoidal changes).

It can be useful to "zoom" into these plots, this can be done by clicking the first mouse button twice inside the plot, defining a rectangular area to zoom in to. The third mouse button undoes all zooming operations.

The "mosaicity" in normal cases also is a straight line. If the mosaicity varies strongly during the rotation, this means the crystal has anisotropic mosaicity. This information can be used to improve the "scaling" procedure later.

At the end the window will say: "Integration complete".