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

Authors
Citation
E. Galdecka, DATPROC9: a data-processing program based on a new extension of the learnt-profile method, J APPL CRYS, 32, 1999, pp. 827-832
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN journal
00218898 → ACNP
Volume
32
Year of publication
1999
Part
4
Pages
827 - 832
Database
ISI
SICI code
0021-8898(19990801)32:<827:DADPBO>2.0.ZU;2-P
Abstract
The main aim realised by the DATPROC9 program is to process the data record ed on a KM4 diffractometer (Kuma Diffraction) to obtain a name.hkl collecti on of intensities for a crystal-structure determination, using a version of the new extension of the learnt-profile method, selected from among the fo llowing: 'basic learnt profile', 'simple learnt profile' and 'convolution m odel'. The model function to be used for approximation of the data at the f inal stage of calculations is derived during preliminary stages. The basic shape function(s) used in the selected method is (are) displayed on the scr een, 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 mod els. One may also process the data with 'no profile fitting', or using a si mpler data-refinement method ('simple smoothing').