DATPROC9: a data-processing program based on a new extension of the learnt-profile method

• Published in: Journal of applied crystallography 1999-08, Vol.32 (4), p.827-832
• Main Author: Gałdecka, E.
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Single-crystal and powder diffraction; Structure of solids and liquids; crystallography; X-ray diffraction and scattering
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S0021889899004859

The main aim realised by the DATPROC9 program is to process the data recorded on a KM4 diffractometer (Kuma Diffraction) to obtain a name.hkl collection of intensities for a crystal‐structure determination, using a version of the new extension of the learnt‐profile method, selected from among the following: `basic learnt profile', `simple learnt profile' and `convolution model'. The model function to be used for approximation of the data at the final stage of calculations is derived during preliminary stages. The basic shape function(s) used in the selected method is (are) displayed on the screen, and some details of modelling and notes on the efficiency of the data processing are given in special text files produced at every stage. One can also view on screen intensity plots of the measured profiles and their models. One may also process the data with `no profile fitting', or using a simpler data‐refinement method (`simple smoothing').