From the feather of our programmers, the new INTEGRATE3D program performs 3D profile fitting integration based on ab-initio profiles [1-2] instead of based on learned profiles. The profiles are not only used to perform profile fitting but also to optimize the integration areas when summation integration is used: the size of the integration area around a reflection varies automatically depending on the amount of intensity of a given reflection on a given frame, resulting in a “breathing” motion of the integration area that ultimately improves the I/σI. The INTEGRATE3D program is especially advantageous for datasets containing weak reflections, where the profile fitting will result in a better estimation of the intensity (I) and a better I/σI, and it also improves integration results of average data sets.

To start an integration, one or multiple .x-files containing indexed data can simply be loaded into the program, followed by choosing a new file extension and setting the beam stop and shading masks. In an average dataset these are the only values necessary to manually change before starting the integration, when however, the data requires closer attention, its treatment before and during the integration can be precisely selected.

During the integration run, the progress can be monitored in the console, the content of which can also be accessed in the .log-file later. After a successful integration, the results can be graphically analyzed and the integration either repeated or the new files loaded into LANA for scaling.  

INTEGRATE3D has been thoroughly tested by STOE employees and a few customers. It is currently available on demand via info@stoe.com and will be distributed to all STOE users in one of the following X-AREA rollouts.

[1] A. J. M. Duisenberg, L. M. J. Kroon-Batenburg, A. M. M. Schreurs, An intensity evaluation method: EVAL-14, J. Appl. Cryst. (2003). 36, 220-229

[2] A. M. M. Schreurs, X. Xian, L. M. J. Kroon-Batenburg, EVAL15: a diffraction data integration method based on ab initio predicted profiles, J. Appl. Cryst. (2010). 43, 70–82