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Reference Patterns

Download reference patterns calculated from the COD free-of-charge.
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Match! Update Page

Latest Update

In order to make sure that your Match! software is always "up-to-date", you should visit this page from time to time, especially if you have deactivated the "Automatic Online Update" option.

The current version is 3.12 Build 210 released on August 10, 2021.

If you are still using an earlier version and your update permission time has not expired yet (which can both be checked by selecting "About Match!" from the "Help" menu), we strongly recommend to update to the current version. This can easily be achieved by performing the following steps:

  1. If Match! is running, please save any open documents and close the program.
  2. Please DO NOT uninstall the previous version before installing the new version! Instead, simply install the new version on top of the existing version. This is important to make sure that your license file is retained.
  3. Download the installer file for your platform (Windows, macOS, Linux) from the Download page, and uncompress ("unzip") it if necessary.
  4. Make sure that you have administrator privileges on multi-user systems, then run the installer by double-clicking on it. More details about this topic are given in the platform-specific "Readme" files that are also available from the Download page.
  5. Follow the steps in the installer until it has finished, then restart Match!.
  6. Check whether the update was successful by selecting "About Match!" from the "Help" menu.

Enhancements in version 3.12 Build 210

  • The command "Crystallite size estimation" has been moved from the "Tools" to the "Quantify" menu, in order to reserve the "Tools" menu for the application of external programs (e.g. FullProf, Endeavour).
  • When calculating the crystallite size, you can now include (or exclude) all peaks of a certain phase with a single click, by using the new "phases list" on the upper right-hand side of the "Crystallite size estimation" window.
  • In the table of peaks in the "Crystallite size estimation" window, lines in which the sample peak width is smaller than the broadening caused by the instrument (according to the selected standard) are now marked in bold red color, in order to point the user to the potential problem.
  • Only peaks that have been used in the crystallite size estimation calculation are displayed in the corresponding table in the report.
  • Several bugs have been fixed:
    • The label of the button "Run FullProf" in the "Parameter Turn-On"-dialog did not show the correct text if the "Automatic refinement" option was active.
    • A bug that affected the marking of peaks in the pattern graphics as well as the opening of the context menu (when pressing the right mouse button) has been fixed.
    • Due to a bug, the tables of "peak range" restraints (on the "Restraints" and "Add. entries" tabs) were not checked for duplicates and were not sorted as well.
    • A bug affecting the update of the index files when adding new entries to the current reference database has been fixed. The bug caused problems e.g. when searching the modified reference database. Please note that any affected reference database needs to be re-created in order to resolve this issue!
    • A few minor bugs have been fixed as well.

Enhancements in version 3.12 Build 208

  • 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 "" 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.

Enhancements in version

  • The peak searching has been improved.
  • A 'long calculation time' warning message will now be displayed if you try to run profile fitting when the candidate list contains a large number of entries (>1000).
  • Several bugs have been fixed:
    • Due to a bug, the program might have crashed when updating peak correlations, especially if the candidate list contained a large amount of entries (e.g. the default 10,000). This happened quite frequently if a "Find entry" operation" was performed beforehand.
    • A bug affecting the import of the new Thermofisher Inel txl file format has been resolved.
    • A few minor bugs have been fixed as well.

Enhancements in version

  • Raw data smoothing can now be configured in detail according to your requirements: On the "Raw data" tab of the "Options" dialog, you can now select the width of the data point window as well as the polynom order to be used in the application of the Savitzky-Golay algorithm. Automatic determination of the data point window size (like in earlier versions of Match!) is also available. Note that this may also have an effect in peak searching, since raw data smoothing is used internally during this calculation!
  • New batch script command "smooth_exp_raw_data_SavitzkyGolay(width_smoothing_window, polynomial_order, auto_determine_smoothing_window)" can be used to run user-configured raw data smoothing in a batch-script.
  • Match! can now import the new Thermofisher Scientific 'txl' file format.
  • In the report, the peak areas are now displayed in addition to the peak heights.
  • In the "Edit manual entry data" dialog, the options at the bottom for updating the main views as well as the calculated diffraction pattern automatically are now always visible.
  • Several bugs have been fixed:
    • [macOS version only] Severe bug: An error message "Your 60 days evaluation period has passed!" was displayed in certain circumstances when running Match! after an update of your macOS operating system, even though you have a valid license for the Match! and have registered it before.
    • [Windows version only] In the "drop down" list "Display result file" on the "Rietveld"-tab, a file called "libiomp5md.dll" (that is required for running FullProf) was listed, even though it has nothing to do with your calculation results.
    • Sometimes the raw data smoothing did not work on the edges of the diffraction pattern.
    • If one or more entries were marked in the candidate list when importing a "predefined selected" from a mta-file, these marked entries were added to the match list as well, in addition to the entries mentioned in the mta-file.
    • When double-clicking on an entry in the candidate list (in order to select it as "matching"), other entries were selected as well in certain circumstances.
    • Several bugs affecting the trimming of the diffraction pattern have beend fixed.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • Peak searching has been improved:
    • The accuracy of the peak position determination for peak searching has been improved.
    • Peak searching including profile fitting gives much better results by now (a full profile fit is carried out automatically afterwards).
    • There is a new option "Add alpha2 peaks automatically" on the "Raw data" tab of the "Options" dialog (group "Peak searching"). If you activate it, Match! will explicitly add the alpha2-peaks during peak searching if a mixed (alpha1+2) wavelength is used, even if only the corresponding alpha1-peak is detected.
  • Profile fitting has been improved.
  • You can now adjust (e.g. increase) the size of the background control points on the "Pattern graphics" tab of the "Colors and line styles" dialog.
  • The y-axis scale is no longer displayed in the pattern graphics if more than one experimental pattern is present and the pattern distance is somewhere between the minimum and the maximum value.
  • The prefix "Exp." is no longer displayed in the legend of the diffraction pattern if the filename or the sample ID are available.
  • The "Colors and Line Styles" dialog has been reworked a little bit.
  • The latest edition of the COD reference database (dated December 16, 2020) has been included.
  • Some minor bugs have been fixed.

Enhancements in version

  • The elemental composition (amounts [weight-%] of the identified crystalline phases) can now be displayed, e.g. for comparing it to XRF result. The elemental composition is displayed in the tooltip of the Match list as well as in the report. It can also be displayed by running the "Quantify / Elemental composition..." menu command.
  • There is a new search-match parameter called "Penalty for missing reference peaks". It is available on the Search-Match page of the Options dialog in the "Numerical parameters for figure-of-merit (FoM) calculation" section. Using this parameter (slider) you can put more (or less) weight on the numerical impact of a reference pattern's number of peaks that cannot be correlated to experimental peaks.
  • If you are using a combined reference database (e.g. the default COD in combination with the PDF or your own data), you can now apply the data origin as an additional restraint on the "Subfiles" tab.
  • The background determination has been improved.
  • The meaning of the ICDD PDF quality mark characters (like '*', 'C' etc.) is now displayed in the tooltip of the corresponding field in the Candidate list.
  • Several bugs have been fixed:
    • When importing entries e.g. from CIF-files into the User Database Manager, the automatic assignment of entry numbers sometimes did not work properly.
    • Additional diffraction patterns could have been imported with a 2theta-shift if the wavelength used was not equal to the default wavelength.
    • An issue regarding the input of unit cell angle values on the "Expert" tab of the Rietveld "Parameter Turn-On" dialog has been fixed (values like "105.6" were rounded to "106").
    • Due to a bug, a part of the experimental peaks in the pattern graphics was displayed in grey color if the scaling of the intensity axis was set to "Counts (cts)", "log(cts)" or "sqrt(cts)".
    • If 2-column raw data files were imported as additional experimental patterns, the data may be cut-off on the right-hand side of the diffraction pattern if the range of the anchor pattern was larger.
    • [Linux version only] An issue that entry data could not be exported e.g. to cif-files has been resolved.
    • [Linux version only] The Match! program icon was not shown in the task bar and task switcher.
    • Some minor bugs have also been fixed.

Enhancements in version

  • New column "Crystal system" is displayed in the Candidate list.
  • You will now be informed once at program startup if your license or your update permission time are about to expire within the next two weeks. This happens also when you run the "Help / About Match! and your license" command.
  • Several bugs have been fixed:
    • The diffraction data import (e.g. of Inel raw data) did not work for raw data containing negative 2theta-values.
    • A bug has been fixed due to which the default full width at half maximum (FWHM) was determined automatically at pattern import even though the corresponding option on the "Raw data" tab of the "Options" dialog was disabled.
    • A bug in the User Database Manager was fixed that affected the "Delete entries" function.
    • Match! sometimes crashed if entries were deleted from the Match list when no experimental peaks were present.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • License security has been improved
    • Your license will now be registered on your local computer, whereafter your license file will be removed from the Match! program directory. As a result, your license file cannot be copied anymore without authorization.
    • Once it has been registered successfully, your license file will no longer be required when running Match! on this computer in the future.
    • If you install Match! version 3.11 (or later) as an update (i.e. your license file is already present in the Match! program directory), the license registration will be performed automatically during the installation. If you purchase a new license for Match! and copy the license file into the Match! program directory, the registration needs to be performed manually, by once running Match! as an administrator. You will be reminded to do so by a corresponding message when you run Match!.
    • You can unregister your license from your computer, e.g. by uninstalling Match! or by running a corresponding terminal command.
  • Options dialog has been improved
    • It is now possible to define an automatic correction (raising or lowering) of the background on the "Raw data" tab of the "Options" dialog.
    • The paths to external programs (like FullProf, Endeavour etc.) are now all set on the "General" page of the "Options" dialog.
    • There are now additional buttons for downloading and getting information about external software packages on the "General" page of the "Options" dialog.
    • It is now also possible to define and configure the parameter sequence (preset) to be used for automatic Rietveld refinement on the "Rietveld" tab of the "Options" dialog.
    • It is now possible to define the method to be used for (semi-)quantitative analysis (RIR or DD/Toraya) on the new "Quant. analysis" page of the "Options" dialog.
  • Raw data processing has been improved
    • If the resolution (step size) of an imported diffraction pattern is larger than 0.02°, you will be asked by default if Match! shall increase (double) the resolution. A low resolution may lead to inaccurate peak positions and cause problems during qualitative phase analysis.
    • You can now raise or lower the whole background a little bit using the corresponding new "Pattern / Background" menu commands "Raise background intensity" and "Lower background intensity" (keyboard shortcuts <Ctrl+Shift+F2> and <Ctrl+Shift+F3>).
    • The smoothing function for the raw data has been improved.
  • When exporting the pattern graphics to a file, you can now adjust the quality (and hence the size of the file) in the "Define graphics size" dialog.
  • In the status bar at the bottom, the number of decimals used for the display of the 2theta value is now adapted to the resolution (step size) of your diffraction data (either 2, 3 or 4 decimals are displayed).
  • You can now toggle the search-match option 'Restrict FoM calculation to exp. range' by clicking on the corresponding orange-colored bars below the 2theta-axis.
  • The search-match option "Check 3 strongest peaks before running full match" is now active by default (factory settings). This accelerates the search-match calculation and eliminates many "wrong" phases. If you are already using Match!, you have to activate this option manually on the "Search-Match" page of the "Options"-dialog and mark "Save as defaults" before pressing "OK".
  • The default value for the search-match option "Min. rel. intensity for peak correlation" has been reduced from 1 to 0.
  • The "Subfiles" restraint (or additional entries) tab is now also available when using the COD reference database. Currently, you can restrict the entries to "Cement materials", "Inorganic" or "Minerals" compounds.
  • The "Inorganics only" checkboxes on the "Compound" restraints tabs have been removed. Instead, please use the corresponding checkboxes on the "Subfiles" tabs.
  • If an "Automatic divergence slit" (ADS) to "fixed slit" (FDS) conversion has been carried out when importing raw diffraction data, this is now mentioned in the report.
  • The menus for additional experimental pattern commands are now also available in the "Pattern / Additional patterns" menu, in addition to the "pattern menu" buttons in the top-right corner of their corresponding diffraction pattern.
  • Reference database improvements
    • Match! has been verified to be compatible with all upcoming 2021 releases of the ICDD PDF database products.
    • COD reference database has been updated.
  • Several bugs have been fixed:
    • [Linux version only] The following issue has been fixed: An error message "Match! cannot be run on this computer" was displayed during the installation. When run manually, Match! displayed an error message like "/opt/Match3/./Match: symbol lookup error: /usr/lib/ undefined symbol: FT_Done_MM_Var"
    • The method used for quantitative analysis is now displayed correctly in the report.
    • A severe bug that might have caused Match! to crash when loading documents from file or running the "Undo" or "Redo" command has been fixed.
    • If diffraction data were imported as an additional pattern and the corresponding wavelength was different from the one of the first (anchor) pattern, the pattern was misaligned.
    • Match! did not display hkl-data in the pattern graphics or exported peak data files for Match list entries originating from a different reference database than the current one.
    • All further currently known bugs have been fixed.

Enhancements in version

  • All currently known bugs have been fixed.
  • You can try the new version for 2 months free-of-charge, even if an earlier demo version has expired on your computer.

Enhancements in version

  • A new command "Find missing peaks" has been added to the "Peaks" menu, using which you can try to find (and if possible add) peaks of a marked candidate or match list entry that could not be determined yet in the experimental data.
  • The "rollbackBackupDirectory*" folders in the Match! program directory are no longer created or required for installation. You can delete them in the Windows Explorer if you like, thus saving quite a lot of disk space.
  • Several bugs have been fixed
    • [Windows 64-bit version only] A bug in the very first edition of the installer for the Windows 64-bit version of Match! 3.10.0 (causing Match! to only display the splash screen but not the program window itself when run) has been fixed.
    • Due to a bug, Match! might have crashed in certain circumstances while loading a document file (*.mtd) or performing an "Undo" or "Redo" operation.
    • The amounts of selected phases may have changed when performing a 2theta correction.
    • The "import data file" dialog was not shown at program startup, even if the corresponding option was active (e.g. in "Beginner" mode).
    • A bug has been fixed that caused a "re-filling" of the peak residual intensities e.g. when increasing the peak searching sensitivity or running the peak search command.
    • Some minor bugs have also been fixed.

Enhancements in version

  • "Direct Derivation"-(DD)-method by H. Toraya for quantitative phase analysis (available in the "Quantify" menu)
  • The handling of user-defined database subsets has been improved: For example, the export of answer sets from the candidate or match list has been modified, so that if the answer set file already exists, Match! will optionally append the new entry numbers to the file (instead of simply overwriting the previous file). In addition, only marked entry numbers will be written if present. As a result, it is much easier by now to collect lists of entry numbers, which can be used as bibliography restraints later on.
  • The background can now be imported from all supported raw diffraction data file formats, not just from the FullProf bac-formats as up to now.
  • New menu command "Pattern / Background / Import from file" (identical to "File / Import / Background")
  • New menu command "Pattern / Background / Export to file" (identical to "File / Export / Background")
  • You can now export the difference plot profile data, by using the new menu command "File / Export / Difference plot (profile)".
  • The import code for MDI raw data text files has been improved for enhanced compatibility.
  • Menu command "Pattern / Edit Sample Date/Time": We have switched over to a free-format input of text or date/time information, because the information included in many diffraction data files did not use the same format as required by our date input tool.
  • New keyboard shortcut <Ctrl+F4> (<Cmd+F4> on the Mac) for raw data smoothing.
  • The default background flexibility was far too sensitive (value of 10); it has been reduced to a default (factory settings) value of 2.
  • Keyboard shortcut for "Mark unidentified peaks" has been changed from <Ctrl+Shift+K> to <Ctrl+Shift+U>.
  • New keyboard shortcut for "peak searching and fitting": <Ctrl+Shift+K>
  • The modification of the FWHM of individual marked peaks in the pattern graphics using the mouse has been improved.
  • When loading a document file (*.mtd), the match list entries will be preserved, even if a different reference database has been used to create it.
  • New COD reference database release 2020-03-03.
  • Several bugs have been fixed
    • Due to a bug it was not possible to perform a quantitative analysis based on profile data and Rietveld refinement alone, i.e. without the presence of experimental peak data.
    • A bug affecting the Rietveld refinement of atomic site occupation factors (causing the resulting parameter values to be read incorrectly from the FullProf output files) has been fixed.
    • When opening ("drawing up") the difference plot using the mouse for the first time, the system could behave irregularly.
    • Due to a bug, the searching for (or the addition of) specific entries did not work properly if a reference database with only one (or just a few) entries was used.
    • In the User Database Manager, a bug caused all peak data to vanish when pressing on "Save changes" in certain circumstances.
    • The wavelength was not read correctly from user database files (*.mtu) in the User Database Manager.
    • The quantiative analyis could not be performed if only experimental peak (but no profile) data were present.
    • If Match! was displayed on an additional monitor when it was used last time, and this monitor is no longer available, the program window was not visible.
    • A bug that caused Match! to "hang" (no longer update any "views"; e.g. candidate list after search-match or pattern graphics after pattern import) after the "Reference Database Library" dialog was displayed has been resolved.
    • If you were using the Windows 64-bit version of Match! on a High DPI machine, the mouse wheel could not be used throughout the program.
    • When importing JEOL raw data files, the background was not read or determined correctly.
    • Some minor bugs have also been fixed.

Enhancements in version

  • The search-match calculation based on marked peaks has been significantly improved.
  • New graphics option "Show uncorrelated peaks" displays a light-orange rectangle in the background of those experimental peaks that have not been assigned to identified phases yet. The width of the rectangles corresponds to the peak correlation window (which can be adjusted in the Search-Match options).
  • New / modified keyboard shortcut: "View / Pattern / Uncorrelated peaks" = <Ctrl+Shift+K>
  • The peak searching has been improved.
  • The command "Peak search" is now also present on top of the "Peaks" menu, in addition to the "Pattern / Peak searching" sub menu.
  • The saving and loading of settings to/from files has been improved significantly:
    • You can now load one of the 10 most recently used settings sets (files) from the "Options/Load recent settings..." menu.
    • It is also possible to load one of these recently used settings sets (files) by clicking on the "drop down" button to the right of the "Options" button in the toolbar.
    • Finally, you can load or save the current settings to a file, by clicking on the "drop down" button to the right of the "Options" button in the toolbar and selecting the corresponding command.
  • The minimum value for the parameter "Maximum number of candidate list entries" has been reduced from 1,000 to 100, in order to improve the performance on slow PCs with limited memory (RAM) capacity, e.g. when walking throught the candidate list. You can adjust this parameter at the top of the "Candidate list" tab of the "Options" dialog. The default (factory) value of this parameter is 10,000.
  • You can now paste diffraction patterns that are given as text (not as graphics) data (e.g. a table from an Excel spreadsheet) in the clipboard as a new experimental diffraction pattern into the current document, by pressing or using the "Edit / Paste" command from the menu.
  • It is now possible to export profile diffraction data of additional experimental patterns directly from their pattern menus.
  • The "Find phases/entries" input line on the upper right-hand side has been replaced by a button showing a magnifying glass. Clicking on this button (as well as pressing <Ctrl+F>) will bring up a window in which you can enter the term you would like to search for.
  • In the new "Find phases/entries" window, completions for the entered search phrase (mineral names) are suggested automatically, with an option for (somewhat slower) text fragment searching.
  • Several bugs have been fixed:
    • Due to a bug, the program sometimes crashed e.g. when zooming in if logarithmic scaling of the intensity/counts axis was used by default.
    • [Linux version only] On some Ubuntu 18.04 systems the program window was black due to some runtime library or graphics driver incompatibility issue.
    • When clicking on some element group buttons (e.g. "A") in the periodic tabel (restraints tab), the changes were sometimes not applied to the Candidate list contents.
    • The program crashed if the option "Mark first entry after search-match calculation" was active and Match! could not find any matching phases during the search-match calculation.
    • A bug causing a corruption of some index files when adding entries to the current reference database has been fixed.
    • Some minor bugs have also been fixed.

Enhancements in version

  • Marked peaks are now much better visible in the diffraction pattern graphics (thick line and filled triangles).
  • Several bugs have been fixed:
    • On some Windows XP PCs the main window contents was not visible.
    • Due to a bug, the Endeavour and Diamond programs were not located automatically if they were not installed in their default paths.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • The peak searching algorithm has been improved in situations where a significant "amorphous hump" is present. In earlier versions, the curvature of the background in this area caused problems in the calculation of the noise.
  • The profile fitting of manually marked peaks as well as the manual addition of peaks have been improved.
  • The "Unify phases“-command works much faster by now.
  • New "Options" menu (options and settings commands have been moved here from the "Tools" menu)
  • In the "Indexing results" dialog you can now use the keyboard shortcuts <Ins> and <Del> to add or delete unit cell suggestions in the upper table.
  • In the "Indexing results" dialog, for refined unit cells the original cell parameters are now displayed on the upper right-hand side when the corresponding line in the table of solutions (unit cells) is marked.
  • The direction of the mouse wheel for zooming in or out of the diffraction pattern graphics has been reversed, in order to ensure compatibility with other applications. Rotating the wheel forward (i.e. away from you) now means "zoom in" (and vice versa).
  • If more than a single experimental pattern is present and the mouse is placed on the right-hand side of the pattern graphics, you can now toggle between the full pattern distance and zero pattern distance by clicking the mouse wheel (center mouse button), in addition to increasing or decreasing the pattern distance using the mouse wheel.
  • New COD Revision 218120 contains 409,390 entries (73,215 inorganics)
  • Several bugs have been fixed:
    • [Windows version only] In certain circumstances (if unregistered or expired PDF databases were present), creating a newly installed and registered PDF database after automatic detection at program startup may have failed, leading to an error message "Selected PDF RDB product not found".
    • [Windows version only]: The indexing of older PDF databases (releases before 2019) may stop at 79%, showing an error message like "Error when reading table tbl_Pressure".
    • If a mixed wavelength (e.g. Cu Kalpha) was set, the Miller indices (hkl) displayed in the pattern graphics were wrong.
    • The crystallite size standard was reset e.g. if the "Estimate crystallite size" dialog was closed and re-opened, or if peak data (like the FWHM) were edited.
    • Leading zero intensity data points in a diffraction data file were ignored (trimmed).
    • The fonts in the online help sometimes were too small (e.g. on macOS) and could not be resized e.g. using the "Zoom in/out" function.
    • The online help did not open on Linux 64-bit.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • Using the new menu command "Database / Add entry(s) to user database" (also available in the "Entries" menu as well as in the candidate list's context menu) you can add the currently marked (or all) reference database entries from the current answer set to a user database file. Please note that ICDD PDF and ICSD entries are not copied.
  • New menu command "Database / Add peaks to user database" (also available in the "Peaks" menu as well as in the "Pattern" menus of additional experimental patterns) adds the current experimental peak data as a new entry to a certain Match! user database file (*.mtu).
  • New menu command "File / Combine / Combine user databases (*.mtu)" (also available in the "Database" menu as well as in the User Database Manager) combines several user database files in one new file.
  • New menu command "File / Combine / Combine answer set files (*.mta)" creates a single Match! answer set file from several user selected mta-files in a certain directory.
  • New batch script command "export_peak_data(filename, format)". Available formats:
    • DDIF2: Peak list (2 columns: d-value I) (*.dif)
    • THDIF2: Peak list (2 columns: 2theta I) (*.dif)
    • DDIF3: Peak list (3 columns: d-value I FWHM) (*.dif)
    • THDIF3: Peak list (3 columns: 2theta I FWHM) (*.dif)
    • PKS: Stoe peak data (*.pks)
    Please take a look at the online help for details.
  • The dialog "Estimate crestallite size using Scherrer's formula" can now be resized.
  • The maximum number of entries that can be displayed in the candidate list has been increased to 100.000 (instead of 1.000), with a new factory settings default of 10.000 entries (instead of 200).
  • Match! has been verified to run on the upcoming macOS version 10.15 "Catalina".
  • Match! has been modified to work with the upcoming release 2020 PDF database products from ICDD.
  • Several bugs have been fixed:
    • [Windows version only]: A bug due to which creating a new reference database by clicking on the "Create" button in the reference database library caused a false error message "Unable to load ICDD PDF database library 'oemstartup.dll'." to be displayed if no ICDD PDF database product was installed has been fixed.
    • Due to a bug, Stoe raw data files could not be imported under certain conditions.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • New Restraints and "additional entries" selection criteria: strong lines, pressure, temperature
  • New menu command "Search / Strongest lines (Hanawalt)" (also available with new keyboard short <Ctrl+H>)
  • New options on "Graphics" tab of the "Options" dialog: You can now toggle the display of the peaks of candidate list ("reference") entries as well as match list entries separately.
  • New option on "Batch" tab of the "Options" dialog: If the wavelength is not given in an imported diffraction data file and the option "When importing, use default wavelength if information is missing in the file" is active, the default wavelength (as defined on the "General" tab) will be used automatically (instead of asking the user).
  • The current status of the profile fitting options "fit peak position", "fit intensity" and "fit FWHM" is now stored in the Match! document.
  • The XRDML import function has been modified.
  • New COD reference database release REV214414 (29.03.2019)
  • Several bugs have been fixed:
    • Due to a bug, the user level settings (tab "Batch" of the "Options" dialog) were not saved and restored correctly to/from a file when using the "Tools/Export settings to file" and "Tools/Import settings from file" commands.
    • A bug due to which the calculated profile was much too low when importing peak data using the menu command "Peaks / Import from file" has been resolved.
    • When adding peaks manually, the intensity sometimes was detected much too low.
    • In data sheets, the copying of selected text is now possible again.
    • In certain circumstances, the peak data and pattern graphics in data sheets could deviate significantly from the main peak list and pattern graphics. The reason was a bug when reading the isotropic displacement parameters of the atoms from the database.
    • A bug caused severe issues when deleting entries from the reference database, e.g. inconsistencies and even crashes of the program.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • The peak searching has been improved.
  • Using the new command "Quantify / Degree of crystallinity (DOC) / (Re-)calculate DOC", the degree of crystallinity (DOC) quantitative analysis can now also be performed based on a single pattern only, i.e. without requiring a second pattern containing the "empty sample holder" diffraction data. Because of this, it is based on the assumption that the instrument contribution to the background has already been removed.
  • A new data sheet option has been added to display not only 2theta- or d-values but also both of them (see Tools/Options/Data sheet).
  • You can now display 2theta-, d- or intensity values as well as a phase identifier (letter) at experimental peaks, using the corresponding new options on the top-right of the "Graphics" tab of the "Options" dialog.
  • Match! can now also import XRDML-files in which each data point has an individual position value (and not just a position calculated from 2theta starting value and step size).
  • Several bugs have been fixed:
    • Due to a bug, the result of the degree-of-crystallinity result was the same, independent from the setting of the option "Subtracht full pattern / background only".
    • A bug affecting the import of raw/profile diffraction data in "two column" file format (2theta/d vs. intensity) has been fixed.
    • When trying to run Rietveld refinement calculations using the most recent FullProf release November 2018, an error message like "Cannot find Rietveld output file" was displayed. This was caused by an additional library file required for the execution of the new version of the FullProf program.
    • Due to a bug, Match! even used excluded pattern ranges for the calculation of the intensity scale factor.
    • Two bugs affected the import of Bruker RAW data files.
    • A bug in the import code for Rigaku raw diffraction data caused problems e.g. when being used in the "degree of crystallinity" analysis.
    • On Linux 64-bit PCs the online help did not open.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • New functions for quantitative analysis
    • Internal standard quantification of phases (menu "Quantify/Internal standard..."), e.g. for calculating the amount of amorphous compounds in the sample
    • Degree-of-crystallinity analysis (menu "Quantify/Degree of crystallinity"), e.g. for quantifying the amorphous content
  • The accuracy of the semi-quantitative analysis has been improved, by augmenting the existing calculation (that is based on the peak intensities only) by a least-squares refinement of the overall diffraction profile.
  • New "Quantify" menu
  • New command "Quantify/Recalculate phase amounts"
  • You can now trim the range of the diffraction pattern, simply by moving the mouse cursor to the left or right border (mouse cursor changes), pressing the left mouse button, and keeping it pressed while moving the mouse to the upper or lower limit at which you would like cut off the diffraction data.
  • In the pattern graphics, the background is now also displayed (and can be modified) for additional patterns, not just for the anchor pattern as up to now.
  • New command "Scale absolute intensities" (available both in the main menu "Pattern" as well as in the additional patterns' menus) multiplies all absolute raw/profile or peak intensity values (counts) by a user-defined factor.
  • New command "Peaks/Reset FWHM to default value" attributes the current default FWHM value (which can be set on the "Raw data" tab of the "Options" dialog) to all marked peaks.
  • New command "Tools/Release "Don't show again" windows" makes all dialogs hidden by marking "Don't show again" be displayed again.
  • Command "Calculate profile integrals" has been shifted from menu "Pattern" to menu "Quantify".
  • Command "Calculate peak residuals" has been shifted from menu "Peaks" to menu "Quantify".
  • Rigaku raw data files containing more than a single diffraction pattern can now be read.
  • Using the new option "Use as default for all patterns in current import" in the "Experimental details" dialog you can define experimental details for all files if you import more than a diffraction pattern at a time.
  • "fxye" diffraction data files (that contain 2theta-values multiplied by 100.0) can now be imported.
  • The "Resolution..." command in the "Pattern" menu has been replaced by "Increase resolution...".
  • The manual has been reworked, with two new chapters "Raw data processing" and "Quantitative analysis" having been added.
  • New revision of the COD reference database
  • Several bugs have been fixed:
    • An issue causing peak detection problems (especially after background subtraction) has been resolved.
    • Due to a bug, the candidate list was cleared after running the "internal 2theta standard" command if no peak data were present yet.
    • A bug affecting the automatic diffraction data file format detection (that sometimes mismatched profile and peak data in text files) has been fixed.
    • The calculated I/Ic-value was too large if entry data were imported from a cif-files that contained a (short) wavelength information for cell determination.
    • The button "Run new calculation" on the "Rietveld" tab is now only available if no calculation is already running.
    • Several minor bugs have been fixed as well.

Enhancements in version

  • [Windows version only] If a new PDF database has been installed on the PC, Match! will detect this at program startup and ask the user if he would like to index and use it straight away.
  • [Windows version only] New menu command "Database/Check for new PDF databases..."
  • It is now possible to use FullProf for pattern calculation if only crystal structure data but no raw/profile data are present. At least one entry containing full crystal structure data must be present in the match list.
  • New shortcut Ctrl+< (Cmd+< on the Mac) for "Previous zoom"
  • New shortcut Alt+K for "Add peak(s)" command/dialog
  • Mixed wavelengths Ni Kalpha, Mo Kalpha and Ag Kalpha have been added to the corresponding dropdown boxes.
  • New file format "2theta vs. intensity (2 columns)" for "File/Export/Peak data"
  • In the pattern graphics, more lines with peak positions and -correlations can now be displayed below the actual diffraction pattern.
  • Several bugs have been fixed:
    • A bug causing a crash of the Match! program if a FullProf calculation was not successful (R_Bragg = NaN) has been fixed.
    • A bug affecting the availability of the "Strip alpha2..." command has been fixed.
    • Due to a bug in the indexing code for PDF-4 databases, some entry data (like origin choice, cell volume, color or Pearson code) were not available/used in Match!.
      Note that re-indexation of the PDF-4 reference database is required in order to really fix this problem.
    • Due to a bug, atoms may have been missing in the crystal structure data (parameter list) of PDF database entries. In order to fix this problem, a reindexation of the corresponding PDF database using Match! 3.6.2 (or later) is required.
    • The alpha2-stripping did not work in case of Ag Kalpha radiation.
    • We have fixed a bug that caused problems (and sometimes even a crash of the program) when correcting the wavelength if match list entries were present.
    • Several bugs in the calculation of the integrated profile areas has been resolved.
    • When modifying the peak intensity using the mouse in the pattern graphics, the intensity sometimes seemed to "jump".
    • Peaks could not be marked by clicking on the peak positions in the pattern graphics if the background curve was displayed.
    • Exporting of the candidate or match list to a pdf-file caused an error message "Cannot find HTML information/file to be printed.".
    • A variety of bugs affecting the User Database Manager have been fixed.
    • A large variety of minor bugs has also been fixed.

Enhancements in version

  • Refinement of atomic coordinates has been removed from the automatic Rietveld refinement schedule due to frequent convergence problems.
  • When running indexing calculations with Dicvol, the "monoclinic" crystal system option is now active by default in the "Dicvol parameters" dialog (not in macOS version yet).
    Note that you also have to download and install the most recent January/February 2018 version of FullProf for this! The Dicvol version included in older versions of FullProf will not work if the "monoclinic" indexing option is active in Match!.
  • You can now display the reference database library also by clicking on the database label in the status bar at the bottom of the Match! window.
  • Several bugs have been fixed:
    • A bug affecting the printing of the report using the menu command "File/Print/Report" has been fixed.
    • Due to a bug, the Dicvol result file was not read correctly in some cases, causing invalid peak correlation information in the table of peak data (indexing results dialog).
    • The peak intensities copied from indexing into a new manual entry in the match list were not shown (and could not be edited) in the "Edit manual entry data" dialog.
    • Some bugs affecting the calculation of profile data from imported peak list data have been resolved.
    • It was not possible to exclude pattern ranges if e.g. the left border of the selected range was too close to zero degrees 2theta.
    • Some minor bugs have been fixed.

Enhancements in version

  • Peak searching is much faster and more accurate by now. Remember that you can quickly adjust the peak searching sensitivity, simply by pressing F2 (increase) or F3 (decrease), after which a new peak searching with the updated sensitivity will be run immediately.
  • Background determination has been improved: You can now adjust the flexibility of the automatically determined background by pressing Ctrl+F2 (increase) or Ctrl+F3 (decrease).
  • The background curve is now displayed by default (can be turned off in the Graphics-options).
  • New command "Peaks/Add as restraint(s)" searches for (accepts only) entries that contain peaks at positions close to the marked peaks (see restraint "Peaks/Ranges").
  • Indexing using Treor has been improved, b yactivating the Treor option "IDIV=1" (adjustment of the 7 first lines by higher order lines).
  • When displaying multiple experimental patterns at reduced pattern distance, the legend of the lower patterns is also displayed at the top (right below the one of the top-most pattern).
  • PDF subset files (*.sub, *.sea) can now be imported as an alternative to Match! answer set files (*.mta), e.g. as selection criteria on the "References" tab of the "Restraints" tab, or when running the "Import predefined selection" command in the match list.
  • The parameter "minimum relative intensity for peak correlation" (both on the Search-Match as well as the Indexing tab of the Options dialog) can now also be used to define a minimum intensity for the automatic selection of peaks for indexing.
  • Several bugs have been fixed, most of them affecting indexing:
    • Indexing was not available if only peak data but no raw/profile data were present.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • Refinement of unit cell parameters (based on currently marked peaks) has been added to the "Indexing results" dialog.
  • New command "Search/Reset search-match results" clears the figure-of-merit (FoM) values and other results of the previous search-match calculation.
  • The dialog "File information" shows the information of current *.mtd file/document.
  • Match! now also works with recent (October 2017 or later) versions of FullProf.
  • Several bugs have been fixed, most of them affecting indexing:
    • The background control points were separated from the background curve if the scaling on the y-axis was set to "cts" (counts).
    • Using the command "Load as experimental" on a Match list entry caused a crash of the program in many cases.
    • The demo version did not display the information window about available updates but a false message "Update subscription has expired".
    • Miller indices (hkl) were not displayed for COD- or user database entries if a "mixed" wavelength with alpha1- and alpha2-contribution was set (e.g. the default Cu Kalpha).
    • After using Dicvol for indexing, even indexed peaks were only marked as "correlated".
    • When using Dicvol for indexing, the space group suggestion read from the Dicvol output files may not have been correct if a solution other than the first one was selected from the table of indexing results.
    • After closing the Dicvol solution selection dialog, only a single solution was taken over to the table of indexing results, even if two or more solutions (unit cells) had been marked.
    • Special characters in the sample ID (like the degree sign) switched over to an unreadable character when saving/loading documents or running the "Undo" command.
    • Pictures were not shown in the report if the corresponding path contained non-ASCII characters.
    • The report options are now preserved within the session as well as when saving and loading documents.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • Match! now restores the previous window size and position after restart.
  • If the mouse cursor is moved over a peak in the pattern graphics, it now also changes its shape if the Ctrl-button is kept pressed, making the selection of multiple peaks somewhat easier.
  • Several bugs have been fixed, most of them affecting indexing:
    • If the selection of an indexing solution in the table of solutions of the "Indexing results" dialog was removed, the peak positions belonging to the previously marked unit cell were still displayed in the main pattern graphics.
    • A problem affecting the display of Treor indexing results, caused by Treor's default internal correction of peak positions using higher order peaks, has been resolved.
    • The "Indexing parameters"-dialogs for Treor and Dicvol were displayed somewhere close to the edge of the screen instead of in the center of the program windows.
    • Several bugs affecting the "Add peak"-dialog have been resolved.
    • Some minor bugs have been fixed as well.

Enhancements in version

  • One or two pictures (e.g. logos) can now be selected in the report options, to be displayed to the left and/or right of the report header.
  • The report window is by default wider by now.
  • A new command "File info..." is available in the "File" menu, using which you can display additional information about the current as well as any user-selected Match! document file.
  • Several bugs have been fixed:
    • Several issues affecting the Linux 64bit-version (causing Match! to crash at startup) have been resolved.
    • Editing or deleting entries in a reference database may have caused a corruption of the corresponding database and index files, so that the database could not be used any longer.
    • Successive profile fitting calculations might have given alternating results in certain circumstances.
    • A bug in the automatic selection of the peaks to be used for indexing has been fixed.
    • The number of unindexed peaks was not shown in the "Select Dicvol solution" dialog table.
    • If the amount "Quant. (%)" was not availible in the match list and the user tried to change it by mouse wheel, a variety of problems might have occurred.
    • Several issues affecting the export and printing of the report have been resolved.
    • Some minor bugs have been fixed.

Enhancements in version

  • Indexing (unit cell parameter calculation) from marked peaks using Treor or Dicvol
  • [Windows version only] Structure solution using Endeavour
  • New command "File/Import/Crystal structure (CIF)"
  • New command "Peaks/Import from file" adds peaks from a 2-column-, Stoe peak data or PANalytical UDI-file to the current experimental pattern
  • A new button "Auto select" has been added to the "Crystallite Size Estimation" dialog, using which the automatic selection of peaks for being included in the average crystallite size estimation calculation can be triggered.
  • The 2theta values of the peaks can now be displayed close to their top in the pattern graphics, just like the d- and hkl-values.
  • The default settings of the "Graphics" option "Difference plot calculated from" has been set to "Exp. peaks" (instead of "Selected phases").
  • Special versions for Windows 32-bit and 64-bit as well as Windows XP/Vista have become available.
  • Match! has been verified to work with all upcoming ICDD PDF 2018 database products.
  • Several bugs have been fixed:
    • A severe bug prohibited the restoration of several display options and settings (e.g. displaying of experimental peaks or calculated profile), so adjusting these settings did not seem to have a permanent effect, even though the "Save as defaults" box was marked.
    • Due to a bug, modifying e.g. the peak intensity in the pattern graphics using the mouse caused the calculated profile and/or the peak intensity to drop significantly.
    • A bug in the calculation of the initial scaling parameters for the Rietveld refinement has been fixed.
    • Some bugs affecting the update of the crystallite size table if e.g. peak data or selected phases have changed has been resolved.
    • Due to a bug, excluded ranges were deleted e.g. when loading a document file or running the "Undo" command.
    • An issue affecting the selection of the FullProf directory on Mac OS X has been resolved.
    • Several minor bugs have been fixed as well.

Enhancements in version 3.4.2

  • [Windows version only] Several optimizations enabling Match! to use the ICDD WebPDF-4+ database have been implemented.
  • [Windows version only] The support for high DPI devices (monitors) for Windows is now included in the installer package.
  • Large parts of the manual have been revised.
  • The "exclude range(s)" functionality did not work.
  • Several minor bugs have been fixed.

Enhancements in version 3.4.1

  • Several bugs have been fixed:
    • Due to a bug, any resorting of the match list (e.g. when you select a second phase as matching) caused a crash of the program if the match list option "Display unidentified peak area" was active.
    • If you were using a reference database that does not contain mineral names (like the old ICSD or own user data), Match! version 3.4 crashed on program startup or automatically switched over to another database.
    • A bug causing problems when using mixed wavelengths (e.g. Cu Kα1 and Kα2)) in context with manually added entries has been fixed.

Enhancements in version 3.4

  • More/improved functionality for "manual/direct identification"
  • You can now add one or more entries directly to the match list, by pressing <Ctrl+E> and entering either the name, the formula sum or the entry number. If more than a single entry matches your criterion, a new dialog will be displayed in which you can select the entry(s) you would like to add to the match list.
  • Manual phases/entries have become available: You can now add one (or more) new entries that are not present in the reference database directly to the match list, e.g. by importing from cif-file or manual input of entry data (even partial). In order to do so, right-click in the Match list and select "Add new manual entry" from the context menu that opens.
  • You can add a manual entry that is currently marked in the match list to the current reference database, using the corresponding command either from the "Database" menu, or from the context menu (click right mouse-button to open).
  • New menu command "Entries / Add/select copy as manual entry" for marked candidate list entries
  • New command "Search / Search-Match (marked peaks only)" runs a search-match calculation that takes only the experimental peaks that are currently marked into account.
  • New command "Peaks / Mark uncorrelated peaks"
  • New "General" option to manually define the Diamond program directory (Windows version only)
  • Profile data calculated either from experimental peaks or selected phases can now be exported.
  • Several bugs have been fixed:
    • Several issues affecting the usage of Brindley coefficients for the microabsorption in Rietveld refinement calculations have been resolved.
    • A bug affecting the displaying of multi-byte character in the sample ID read from Rigagu raw data files has been fixed.
    • The reference database settings were not read from a Match! settings file even if the user clicked 'No' at the question 'Would you like to keep the current reference databases?'
    • Due to a bug, zooming in and out could cause problems when using the sqrt(I) or log(I) scaling on the y-axis.
    • A bug in the display of the profile diffraction data calculated from selected phases has been fixed.
    • The report was not updated in many cases when it was opened for the second, third... time in a Match! document session.
    • Editing the formula sum of a reference database entry caused the whole reference database to become unusable.
    • A variety of minor bugs has been fixed.

Enhancements in version 3.3

  • Crystallite size estimation using Scherrer's formula (menu "Tools/Crystallite size estimation...")
  • New command for batch scripting: "crystallite_size_estimation(name_of_standard,Scherrer_constant)"
  • New option "Estimate crystallite size" on "Batch"-tab of the "Options"-dialog
  • New option "Draw peak positions incl. relative intensities" on the "Graphics"-tab of the "Options"-dialog toggles between display of peak positions and the display of a "small stick pattern", i.e. peaks with positions and relative intensities as well as entry label.
  • Stick pattern can now be displayed in data sheets (new option on "Data sheet" tab of "Options" dialog).
  • The peak searching algorithm has been improved. You may want to re-adjust (normally reduce) your default peak searching sensitivity (Tools/Raw data/Peak searching).
  • You can now adjust the FWHM of one or more marked peaks directly in the pattern graphics, by moving the mouse cursor on top of one of them (cursor will change) and turning the mouse wheel up or down.
  • The command "View in Diamond" now also displays the refined crystal structure (if present).
  • A new option "Monochromator" has been added to the Rietveld Parameter Turn-On dialog, so that the FullProf parameter CTHM can now be adjusted.
  • For Rietveld refinement, you can now activate the Brindley correction for the microabsorption on the phase sub-tabs (tab "Quant.") on the "Expert" tab of the "Parameter Turn-On" dialog. For the calculation of the Brindley parameters you can enter a value for the particle size separately for every phase.
  • It is now possible to export the data sheet (original or refined data) of the currently marked entry to a pdf-file.
  • When another experimental pattern is added using the "Load as experimental" command, the corresponding sample ID will now also contain the entrynumber as well as the formula sum, in addition to the name of the compound that has already been used up to now.
  • A new file 3-column format (d/2theta, intensity, FWHM) for the export of peak data has become available.
  • The display quality (resolution) on Apple HiDPI (Retina) devices has been significantly improved.
  • The command "Load as experimental" has been added to the context menu of the Match list.
  • Stripping of alpha2 contribution is no longer performed automatically by default during automatic raw data processing.
  • A clarification has been added to the dialogs for the zero-point and specimen-displacement correction.
  • Several bugs have been fixed:
    • A bug causing error messages like "Unable to determine one or more scaling factors!" when trying to run a Rietveld refinement calculation has been fixed.
    • The command "Export peak data (Rietveld)" was not available due to a bug.
    • Some minor bugs have been fixed as well.

Enhancements in version 3.2.2

  • A new option "Determine automatically" has been added for the "Default FWHM" setting on the "Raw data" tab of the "Options" dialog. If this option is active (and raw/profile diffraction data are present), Match! will determine an average default FWHM value automatically while running the normal peak searching. Otherwise, the default FWHM value given by the user will be applied to all peaks that have been found/imported.
  • Using the new option "Amounts (%)" for the legend in the diffraction pattern you can now toggle the displaying of the results of the semi-quantitative analysis for all Match list entries in the legend of the diffraction pattern graphics.
  • The default value for Cp, the Rietveld microabsorption coefficient, has been changed from 1.0 to 0.0.
  • The option "Update candidate list during search-match" has been moved from the "General" to the "Candidate list" tab of the "Options" dialog.
  • The option "Include marked candidate list entries in profile calculation" has been moved from the "General" to the "Candidate list" tab of the "Options" dialog.
  • Several bugs have been fixed:
    • Due to a bug, no atomic coordinates were available when using the PDF-4/Organics database. Re-indexation of the reference database is required to fix the problem!
    • Match! crashed when the user tried to import a diffraction data file containing the old Mac line endings (CR only) in the diffraction data file.
      Although Match! does no longer crash, these files are still not imported yet, so please make sure to convert the line endings either to LF or CR/LF in your text editor, then try again!
    • A bug causing the command "Export profile data (Rietveld)" sometimes being not available has been fixed.
    • An issue causing the background curve to "jump" when moving a background control point (sometimes causing "steps" in the background curve) has been resolved.
    • Due to a bug, several diffraction data files in Siemens UXD file format (*.uxd) could not be imported.
    • A bug leading to peak intensity scaling problems after Rietveld refinement calculations has been resolved.
    • In certain circumstances (e.g. with phases containing elements with large scattering power), a Rietveld refinement calculation could not be run because of an error message "Unable to determine one or more scaling factors!"
    • The initial values for the Rietveld scaling factors were far off reasonable values in some circumstances.
    • In some circumstances, the error message "Correlated peak not found" was displayed again and again when the peak searching sensitivity was reduced (menu command or F3).
    • Due to a memory leak, loading or importing of large user databases or large entry numbers in the User Database Manager could cause a crash of the program.
    • A bug caused the program to crash when running the "Delete all peaks" command if at least one entry was present in the Match list (i.e. selected as matching).
    • Several minor bugs have been fixed as well.

Enhancements in version 3.2.1

  • The initial dialog asking a new user to select the path to his FullProf installation is now displayed later on (if required) when the user wants to run a Rietveld refinement calculation for the first time.
  • The header of the "intensity" column in the peak list now gives the exact type of values ("Peak height" or "Integrated intensity"), depending on the scaling of the y-axis in the pattern graphics as "relative intensities (I rel.)" (peak heights scaled to a maximum 1000.0) or "Counts" (-> integrated peak intensities)).
  • In the Match list, quantitative amounts of phases for which the default I/Ic-value had to be used (because the corresponding entries did not contain a I/Ic-value), are now displayed in red color (instead of the former '(*)' indicator that was used up to now).
  • Several bugs have been fixed:
    • Some intensity scaling issues in the pattern graphics have been resolved.
    • A bug affecting the command "File/Print/Data sheet" has been fixed.
    • The sorting of the Match list according to the quantitative amounts did not work properly if the default I/Ic-value of 1.0 was used for at least one of the phases.
    • In certain circumstances, Match! was unable to find the "Diamond" program on Windows PCs.
    • Some minor bugs have been fixed as well.

Enhancements in version 3.2.0

  • The reference database is now switched automatically when a document is loaded that was saved using a different reference database than the one that is currently used.
  • New batch script command "new_document" (-> File/New)
  • New batch script command "use_ref_db" (select reference database from within script), e.g. use_ref_db("PDF-2 Release 2015")
  • A data sheet for the refined structure and parameters has become available, in addition to the one for the original reference database entry data.
  • New data sheet option "Display peak positions as 2theta or d-values" on new "Data sheet" options tab
  • New command "Pattern/Increase resolution" increases resolution by interpolating new data points between the original ones.
  • New option "mode" for peak range selection on "Peaks" tab of "Restraints" and "Additional entries" tabs enables the user to exclude all entries that have peaks within certain 2theta ranges.
  • New command "File/Export/Peak data (Rietveld)" exports the peak data resulting from Rietveld refinement from the currently marked Match list entry.
  • Auto save option on the "General" tabsheet of the "Options" dialog (default: active, save every 10 minutes).
  • The import of cif-files into the User Database Manager is much faster by now.
  • Peak searching sensitivity has been slightly improved (some users may want to adjust their default peak searching sensitivity)
  • A new page "Batch Scripting" has been added to the online help in which all commands available for scripting are listed and explained along with their parameters.
  • Several bugs have been fixed:
    • Due to a bug, Match! did not distinguish between U_iso and B_iso when importing isotropic atomic displacement parameters from ICDD PDF-4+ databases.
    • A severe bug in the figure-of-merit calculation devaluated an entry if at least one of its peaks contributed only to a minor part of an experimental peak intensity.
    • A bug causing displaying problems of filenames containing more than a single '.' character has been fixed.
    • Due to a bug, changing the restraints pre-selection did not always lead to the expected result (some input boxes kept their previous values).
    • Peaks from reference database entries could not be correlated to experimental peaks even though they lay just a tiny bit outside the range of experimental peaks (if the corresponding option "restrict to experimental range" was active).
    • The quantitative results from Rietveld refinement were not used (copied into Match!) in certain circumstances (e.g. if no experimental peaks were detected/present).
    • Several minor bugs have been fixed as well.

Enhancements in version 3.1.1

  • New command "Peak list options..." in context menu of peak list (right-click to open)
  • Command "Internal standard" has been added to context menu of Match list (right-click to open)
  • Several bugs have been fixed:
    • A bug prohibiting the usage of PDF-2 databases released before 2011 (causing error messages like 'Cannot append to Match! protocol file " (tbl_Cellpar)') has been fixed.
    • Another issue due to which no space group information was given in the data sheets of some PDF-entries has been resolved.
    • The problem that the setting of the raw data processing options "Geometry" and "Omega" could not be saved as default has been resolved.
    • In the User Database Manager, several bugs have been fixed.

Enhancements in version 3.1.0

  • You can now edit or delete reference database entries marked in the candidate list (not possible for ICDD PDF database entries though).
  • New version of COD reference database
  • It is now possible to use entries even in non-standard settings for Rietveld refinement, provided that the corresponding space group symmetry data are present in Match!.
  • New command "Edit background" in the "Pattern" menu (shortcut )
  • You can now edit the sample IDs of additional patterns by using the corresponding new command from the pattern menus.
  • The commands "Edit/Sample ID" und "Edit/Sample Date/Time" have been moved from the "Edit" into the "Pattern" menu.
  • When importing automatic divergence slit (ADS) data, the user is now asked if he would like to convert them in fixed slit data (FDS).
  • Several bugs have been fixed:
    • A bug affecting the usage of the preferred orientation vector in Rietveld refinement calculations (vector given in Parameter Turn-On dialog was not used in FullProf script) has been resolved.
    • Two bugs affecting the keeping of reference databases while resetting Match! to its factory settings have been fixed.
    • An issue causing the displaying/reading of wrong entry data in large COD- or user reference databases has been fixed.
    • A bug causing e.g. export problems if 2 byte characters were present in the file name/path has been fixed.
    • If peak parameters were edited in the peak list during a search-match calculation that was run automatically after another peak had been edited, the program crashed.
    • Some minor bugs have been fixed as well.

Enhancements in version 3.0.3

  • Several bugs have been fixed:
    • A bug causing the "Quality" selection criteria on the "Restraints/Properties" and "Additional entries/Properties" tabs not being available has been fixed.
    • Sometimes Match! crashed during Rietveld refinement calculations if FullProf wrote "********" sequences into the result files due to overflow.
    • Due to a bug, the sign of the zero point correction changed if a Rietveld refinement did not converge or if FullProf script files were exported from the "Rietveld Parameter Turn-On"-dialog.
    • The unit of pressure in the data sheets was given as "GPa" instead of "kPa".
    • The font in the "Rietveld variable modificaton" dialogs was too large so that sometimes the explanations did not fit in completely.
    • A bug causing a modification of the default paper size when printing the pattern graphics has been fixed.
    • Some minor bugs have been fixed as well.

Enhancements in version 3.0.2

  • The peak searching algorithm has been slightly improved.
  • Automatic divergence slit data are automatically converted into fixed slit data if corresponding diffraction data are imported from XRDML-files.
  • Several bugs have been fixed:
    • Undo/redo sometimes caused unexpected results if zooming or tracking operations were performed before.
    • Due to a bug it was no longer possible to zoom in by double-clicking in the diffraction pattern.
    • A bug has been fixed that caused a problem in background calculation if the maximum intensity value of the profile data was below 5.0.
    • Some minor bugs have been fixed as well.

Enhancements in version 3.0.1

  • An import interpreter for TXRD export text files has been implemented.
  • The direction of the mouse wheel zoom has been reversed.
  • Several bugs have been fixed:
    • If a "mixed" wavelength like Cu K-alpha was used, the Miller indices (hkl) were not displayed in the pattern graphics.
    • A bug causing the default wavelength not to be applied when Match! has just been started has been fixed.
    • Peak correlations in the pattern graphics could be mixed up due to a correponding bug.
    • A bug in the peak searching code sometimes causing peaks to be not detected has been fixed.
    • A bug preventing Match! batch script files (*.mbf) from being run has been fixed.
    • The value of the FullProf parameter Cthm (monochromator polarisation correction) has been corrected.
    • Some library files were missing in the Linux installers.
    • Some minor bugs have been fixed.

Enhancements in version 3.0.0

  • New entries can now be added to the reference database straight away, without using the User Database Manager or the need to create new index files in the Reference Database Library. The new entry data can be imported from a cif-file and/or edited manually.
  • User-configurable automatic Rietveld refinement: Parameter sequence sets for up to 10 subsequent refinements can easily be created, stored and recalled later on.
  • New user level "Rietveld" that runs all steps automatically, incl. selection of the matching phases and Rietveld refinement. All the user has to do is to select the raw diffraction data file to be analyzed and wait a few seconds until the phase analysis report is displayed.
  • New specimen-displacement correction for asymmetric geometry
  • New toolbar button for "Batch" processing options
  • Order of buttons in the "Search-Match/Select entries/FullProf" toolbar has been rearranged so that it is now more logical from left to right.
  • New menu "Database" now contains all commands related to the reference database
  • Manual has been reworked and reorganized.
  • The update subscription model has been introduced.