New Match! version 3.12

July 15, 2021

A new version 3.12 of Match!, our software for phase analysis using powder diffraction data, has just become available. The main enhancement of the new version is pattern decomposition (in combination with FullProf) using the well-known Le Bail method. This enables the user to also refine phases without atomic coordinates as well as to obtain reflection data I(hkl) for crystal structure solution.

Here is the full list of improvements in the new version:

• Pattern decomposition using the Le Bail method (using FullProf's "profile matching" mode) is now available in the "Tools" menu. Using this new feature you can extract I(hkl) or |F(hkl)| data from experimental diffraction patterns without the knowledge of atomic parameters, just based on the pattern and unit cell parameters. These data can then be used in software packages for crystal structure solution, e.g. Endeavour.
• New menu command "File / Export / Reflection data I(hkl) or |F(hkl)|" exports intensity values and/or structure factors of individual or combined reflections.
• The automatic Rietveld refinement option is no longer active by default on the "Rietveld Parameter Turn-On" dialog when using the "Expert" user level.
• The former "Rietveld" tab on the upper right-hand side of the screen has been renamed to "Refine"<, in order to account for the Le Bail method option.
• The main FullProf output files can now be displayed from the information stored in a Match! document file, even though the original output files have been deleted.
• If you add an indexing result as a new match list entry, you will now have more options how to deal with peak intensities (e.g. use profile height as intensity for uncorrelated peaks).
• When indexing a diffraction pattern with Treor, the space group (or Laue class) suggested by Treor is now also taken over, just like with Dicvol up to now.
• We have simplified the version numbering scheme a little bit: Version "3.12.0.208" is now "3.12 Build 208".
• The new version has been verified to be compatible with the upcoming release 2022 of all ICDD PDF database products.
• New edition 2021.06.14 of the COD reference database
• Several bugs have been fixed:
  • A bug that caused Match! to crash e.g. at program startup when trying to use a reference database created with an older Match! version has been fixed.
  • Due to a bug, irrelevant phases might have shown up close to the top of the candidate list after search-match, typically with a (wrong) intensity scale factor of 1.0 .
  • A bug that caused an error message when the user tried to delete one (or more) entries from the current reference database has been fixed.
  • In certain circumstances, the diffraction patterns in the User Database Manager were just calculated up to rather low angles 2theta (e.g. 45-60 degrees), even though the maximum 2theta value was set to a much higher value. This also applied to imported diffraction patterns (peak lists).
  • Some minor bugs have been fixed.

Match! version 3 users should check their update permission time (e.g. in "Help / About Match!") and then download and install the new version 3.12 Build 208 from here.

Match! Demo Version and Information

If you are new to Match! and would like to learn more about it, please visit the Match! web page. where you can also download a full-featured (time-limited) demonstration version free-of-charge.