New Match! version 2.4.3

June 25, 2015

Today we have released a new version 2.4.3 of Match!, our software for phase identification from powder diffraction data. Many basic functions have been reworked and improved, like raw data processing (background determination, peak searching, automatic 2theta correction), search-match (figure-of-merit calculation), automatic Rietveld refinement etc. In addition, all currently known bugs have been fixed:

• The algorithm for the calculation of the figure-of-merit value (FoM, used in search-match calculations) has been slightly modified, in order to prohibit entries with many low intensity peaks to show up at the top of the candidate list even though most of their strong peaks could not be correlated to experimental peaks.
• The search-match option "Check 3 strongest peaks..." is now deactivated by default, in order to eliminate a problem of overlooking phases if one of its three strongest peaks has not been detected.
• A full search-match calculation is now performed after each selection of a matching entry. This eliminates the problem that entries that were not present in the candidate list right from the beginning did not show up there even if the candidate list was becoming shorter during phase selections. Please note that this may slow down certain operations (compared to the previous FoM-update of just the current candidate list entries), especially if the "Check 3 strongest peaks..." option is not active and large reference databases (like the PDF-4) are used without e.g. composition or subfile restrictions!
• The peak searching algorithm now also accepts shoulder peaks, thus increasing the peak searching sensitivity.
• The automatic background determination has been improved.
• In case of mixed alpha1/2 wavelengths (e.g. Cu Kalpha), it is no longer necessary to strip the alpha2 contribution before e.g. running a search-match.
• The "Display" option to restrict the view to the range of the exp. diffraction pattern is now active by default.
• The automatic Rietveld refinement algorithm has been slightly improved.
• Value of 2theta window size for peak correlation has been added to Report.
• Search-match option "Check entries marked as 'deleted'" was no longer in use and has been removed.
• Several bugs have been fixed:
  • A severe problem that may have caused the omission of even major phases has been resolved. This issue may have caused a significant reduction of FoM-values even if only a single small peak could not be correlated. The problem especially became evident if the exp. peaks were rather broad (FWHM values larger than about 0.2).
  • Due to a bug, the peak searching sensitivity was affected by the height of the background radiation.
  • In certain circumstances the alpha2-stripping stopped at 2theta=120.0 degrees, sometimes causing a "step" in the raw data.
  • The calculated profile data were not updated during background subtraction.
  • A bug causing error messages like "Your Rietveld refinement did not converge...Error on Intensity file, check your instr parameter!" has been fixed.
  • Another bug also affected the Rietveld refinement, causing scale factors of "-1" to be displayed when the "Rietveld Parameter Turn-On" dialog is first opened.
  • A third bug affecting Rietveld refinement has been corrected, causing error messages that certain parameters (atomic coordinates) cannot be read from the Rietveld results if a non-standard space group setting was applied.
  • After fitting the SyCos parameter using Rietveld refinement and deactivating this parameter again, its value was reset to zero.
  • A bug affecting the option "General/Update candidate list during search-match" has been fixed.
  • When zooming out or viewing the full pattern e.g. by double-clicking the setting of the "Restrict view to exp. range" option was disregarded.
  • Closing the "Options"-dialog by pressing "Ok" (even without any changes) cleared the Candidate list.
  • When reading a Match! document file (*.mtd) that has been created using a different reference database Match! might have crashed if the Match list in the document contained one or more entries.
  • Several minor bugs have been fixed as well.

Match! version 2 users should download and install the new version 2.4.3 from here.

Match! Demo Version and Information

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