PowderFit:

Determine background and line profile

Graphical User Interface

Description

Since an experimental powder diagram is a combination of reflection intensities, line profiles, noise and background, this module is a necessary step before performing crystal structure determination with the module "Powder". It helps to determine background, to clean noise, analyses and simulates the line profiles.

Example

Along with the help menu, this module has running example:

The figure shows the calculated line profile fit (on the left) and the base correction (on the right) for an experimental powder diagram of Pigment Red181.

Literature

Hofmann, Detlef Walter Maria, and Kuleshova, Ludmila. "New similarity index for crystal structure determination from X-ray powder diagrams. " Journal of Applied Cystallography 38 (2005): 861-866.
Hofmann, D.W.M., and Kuleshova L.N. A Method for Automated Determination of the Crystal Structures from X-ray Powder Diffraction Crystallography Reports. 51 (2006): 452-460.
Hofmann, D.W.M., Kuleshova, L.N. Data Mining in Crystallography Springer Verlag, Structure and Bonding, Heidelberg vol. 134, 2009.