Profex 4 released
August 31, 2019. We proudly present a new major release of Profex, our popular open-source Rietveld refinement software. Profex 4.0 introduces new modules for phase identification, reporting, computation of electron density maps, and many more features and improvements. Visit the What’s new page for a complete list. As always, Profex is free for academic and commercial use thanks to the liberal GPL license (version 2 or newer), and runs on all major operating systems (Windows, OS X, Linux).
Various improvements to the text editors, including spell-checking, syntax highlighting, and line numbers, help navigate the refinement control and structure files.
Phase identification with Search/Match
A new module for phase identification allows to search the internal structure database using a full-profile search-match approach. This method impresses with its high hit rate, specifically for residual search of low-intensity phases.
Note that searching other databases (COD, PDF) directly from Profex is still not supported.
Electron density maps
Analyze your structure refinements visually by computing electron density maps. Difference Fourier maps help locating refinement mismatches and improve the refinement strategy intuitively by exposing differences in observed and calculated electron densities.
Export your refinement results to a HTML report. The report layout can be customized to use your own logos and layouts. Create reports complying with your institute’s corporate design with ease. HTML reports contain a single HTML file, the logo and diffraction patterns are embedded. The file can be viewed or printed to PDF or paper from any web browser.
What is Profex?
Profex is a graphical user interface for Rietveld refinement of powder X-ray diffraction data with the program BGMN. It provides a large number of convenience features and facilitates the use of the BGMN Rietveld backend in many ways. Some of the program’s key features include:
- Support for a variety of raw data formats, including all major instrument manufacturers (Bruker / Siemens, PANalytical / Philips, Rigaku, Seifert / GE, and generic text formats)
- Export of diffraction patterns to various text formats (ASCII, Gnuplot scripts, Fityk scripts), pixel graphics (PNG), and vector graphics (SVG)
- Batch conversion of raw data scans
- Automatic control file creation and output file name management
- Conversion of CIF and ICDD PDF-4+ XML structure files to BGMN structure files
- Export of refined crystal structures to CIF and Castep CELL format
- Internal database for crystal structure files, instrument configuration files, and predefined refinement presets
- Computation of chemical composition from refined crystal structures
- Batch refinement
- Export of refinement results to spreadsheet files (CSV format)
- Context help for BGMN variables
- Syntax highlighting
- Enhanced text editors for structure and control file management and editing
- Generic support for FullProf.2k as an alternative Rietveld backend to BGMN
- And many more…
Profex runs on Windows, Linux, and Mac OS X operating systems and is available as free software licensed under the GNU General Public License (GPL) version 2 or any later version.
Profex and BGMN are free to use and share, but users are kindly asked to cite the following open access publication if results generated with Profex are published in any form: