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粉末衍射数据分析软件Match!

         Match!是一个易用的软件，从粉末衍射数据中鉴定相位，这几乎是材料科学家每天的工作。Match!作为参考数据库，我们推荐您应用ICDD PDF-2 or PDF-4 databases.除了这个您还可以以您自己的衍射样品建立自己的用户数据库，这个用户的样品数据库可以通过手动的编辑，通过峰型文件输入，或者是通过晶体结构数据来计算，也可以加入你同事的数据为你所用，同样的数据不需要再一次的输入。

       Match! 是一款专为材料科学家和粉末衍射实验工作者设计的“一键式”物相鉴定与定量分析软件：它把实测粉末衍射图样与全球数据库（ICDD PDF、ICSD、COD 等）及用户自建的参考谱实时比对，通过智能峰位-强度匹配、自动晶胞指标化、Rietveld 精修、无标样定量（RIR、PONKCS）和聚类算法，迅速给出样品所含物相、含量、晶格参数、结晶度与微观应变；同时提供批量处理、脚本自动化、数据回滚与可视化报告功能，使从原始图谱到最终分析报告的整个流程可在几分钟内完成，并支持与单晶解析、结构预测和第三方数据库无缝衔接，从而成为实验室日常物相鉴定、工艺监控和教学演示的“黑箱”式工具。

 

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New Match! version 4.2 Build 337 September 25, 2025

新版重要功能：

• A bug causing Match! to crash during raw data processing of mixed radiation (alpha1+2) diffraction patterns has been resolved.
• A bug leading to issues in the pattern graphics if profile diffraction patterns with very low count values were used has been fixed.
• A few minor bugs have been fixed as well.

New Match! version 4.2 Build 334 September 4, 2025

新版重要功能:

The New Match! version 4.2 Build 334 has become available today. In this new release, the automatic profile fitting has been improved, resulting in peak parameters (2theta, intensity and FWHM values) being determined more accurately, even in case of mixed radiation (alpha1+2). Further improvements have been implemented as well, and all known bugs have been fixed.

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

• The analysis of peak broadening and hence crystallite size estimation has been improved.
• Peak searching and profile fitting have been improved, especially for "mixed" wavelengths (alpha1/2): The alpha2 contribution (peak) is now added automatically and refined along with the corresponding alpha1 peak.
• Profile fitting is now run automatically after peak searching by default.
• Automatic profile fitting has been improved: Match! will no longer use the user-selected parameters to be fitted (2theta, intensity, FWHM) as in earlier versions but refine its own parameter combinations in a multiple step procedure.
• On the "Raw data" page of the "Options" window, the alternating options "Peak searching / Method: Normal" and "Profile fitting" have been replaced by a single option (checkable box) "Run profile fitting after peak searching". Due to this, the "normal" peak searching will always be used, with the option to automatically refine the peak data by profile fitting afterwards.
• The previous peak searching option "Add alpha2 peaks automatically" on the "Options / Raw data" tab has been replaced by the more general option "Operate alpha2 peaks automatically" (active by default).
• Match! now supports a GSAS-style powder diffraction file format (.raw, .gsas) as input.
• All known bugs have been fixed:
  • The option "Quant. analysis / Automatically switch over to the pie chart graphics after performing a quantitative analysis" could not be turned off.
  • A bug that might cause Match! to crash or display a "license error" message when running/finishing a profile fitting search-match calculation using an ICDD PDF database has been fixed.
  • An issue causing the Rwp value to increase during profile fitting has been resolved.
  • A bug affecting the alpha2-stripping when peaks are present has been resolved.
  • New Match! version 4.2 Build 329 July 11, 2025

• 新版重要功能：

   

  The New Match! version 4.2 Build 329 has become available today. The "guided operations" improvements of the previous version have been further refined, making the new version even more easy and flexible to use. In addition, the Windows version has been verified to work with all upcoming ICDD PDF Release 2026 databases. Some minor improvements have been implemented as well as all currently known bugs have been fixed.

   

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

   

  • During guided operations, Match! now also allows you to restrict your analysis to certain chemical classes ("subfiles", e.g. "mineral" or "cement material").
  • You can now answer "No (don't ask again)" to the questions regarding chemical class, known elements or phases when running the "Quantitative and qualitative analysis" command, in order to suppress future displays of these questions.
  • New "Automatic" finishing option: "Export result to LIMS" writes the result (contents of the match list) to a csv-file in the directory given on the "Automatic" tab of the "Options" window, with extension "_LIMS_ddmmyyyy_hhmmss.csv". Here, "ddmmyyyy_hhmmss" is the current date and time when the LIMS file is written.
  • New file format "LIMS" for batch script command "export_matchlist"
  • When importing crystal structure data (space group HMS) with given origin choice from CIFs, Match! now also understands "origin choice 1" and "Origin Choice 1", as alternatives to "O1".
  • New edition "2025.07.04" of the COD reference databases, now providing the "Organic" subfile flag (restraint) for the full COD reference database (in addition to "Cement materials", "Inorganic" and "Minerals").
  • The new version has been verified to be compatible with all upcoming release 2026 ICDD PDF database products.
  • Several bugs have been fixed:
    • In certain situations, Match! could crash when automatically marking the next phase after an automatic search-match (update of FoM values) calculation after a phase selection.
    • Match! could crash while switching over to a different reference database.
    • A bug causing the "COD-Inorganics" reference database to contain several organic compounds/phases has been fixed.

   

New Match! version 3.6.2(June 18, 2018)

新版重要功能：

• [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.

 

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其他功能：

• Fast single and multiple phase identification from powder diffraction data
• Use free-of-charge reference patterns calculated from the COD (incl. I/Ic), any ICDD PDF database, any ICSD/Retrieve version (released 1993-2002; valid licence required) and/or your own diffraction data (or patterns calculated from crystal structure data (e.g. CIF files)) in phase identification
• Flexible handling of reference databases (incl. user databases); you can easily switch between different reference databases without the necessity to perform a new database indexation
• Create reference databases for X-ray and neutron diffraction e.g. from cif-files
• Comfortable user database manager for easy maintenance of user data (add/import/edit/delete/sort entries)
• Powerful CIF- and ICSD/Retrieve import, incl. calculation of powder pattern, I/I_c and density
• Atomic coordinates available e.g. in the ICSD, the ICDD PDF-4+ or free-of-charge reference data are displayed in the data sheets and included in the CIF- or Textfile-exports (e.g. for Rietveld analysis)
• Displaying of Miller indices (hkl) in diffraction patterns and entry data sheets
• Fully integrated handling of your own diffraction data with PDF data (search-match, retrieval, data viewing)
• Automatic residual searching with respect to identified phases
• Automatic raw data processing: α2-stripping, background subtraction, peak search, profile fitting, error correction
• Automatic optimization of peak searching sensitivity
• Fitting of all (or selected) peak parameters to exp. profile data
• Comfortable manual editing of peaks (add/shift/delete/fit) using mouse or keyboard
• Semi-quantitative analysis (Reference Intensity Ratio method)
• Straight-forward usage of additional knowledge (composition, PDF subfiles, crystallographic data, color, density etc.)
• Integrated database retrieval system and viewer for PDF, COD and user databases
• Multiple step undo/redo
• User-configurable automatic operation
• Automatic d-value shifting during search-match process (optionally)
• Intensity contribution to figure-of-merit can be reduced for preferred-orientation cases
• Comfortable graphical and tabular comparison of peak data and candidate patterns
• User-configurable reports (HTML, PDF or text file)
• Online update (automatic or manual)

 

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支持的衍射数据格式:

• ASCII profile (start, step, intensities or 2 columns)
• Bruker/Siemens raw data (old and new) (*.raw)
• Bruker/Siemens DIFFRAC AT peak data (*.dif) 
• DBWS (*.rfl, *.dat)
• ENDEAVOUR peak list (2 columns: 2theta/d intensity; *.dif)
• G670 raw data (*.gdf)
• Inel raw data (*.dat)
• Ital Structures raw data (*.esg) 
• Jade/MDI/SCINTAG raw data (*.mdi) 
• JEOL ASCII Export raw data (*.txt) 
• PANalytical XRDML Scan raw data (*.xrdml)
• PANalytical/Philips peak data (*.udi)
• PANalytical/Philips raw data (*.rd, *.udf)
• Rigaku raw data (*.raw)
• SCINTAG raw data (*.raw, *.rd)
• Shimadzu raw data (*.raw)
• Siemens (*.uxd)
• Sietronics XRD scan data (*.cpi)
• Stoe raw data (*.raw)
• Stoe peak data (*.pks)
•  

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New tutorial video explains how to set up ICDD PDF reference databases with Match!

Several customers reported that in their lab an ICDD PDF database product is available but is not used by Match!, basically because they did not know how to do it.  Hence, we have created a new video explaining what reference databases are in general, and how a PDF database can be used with Match! in particular:  https://crystalimpact.de/match/video_RefDB_Basics.htm

 

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系统最低需求

• Windows

  Windows XP, Vista, Windows 7 or Windows 8
  内存不小于1 GB
  空余硬盘空间不小于1.5 GB
  分辨率不小于1024 x 768
  

• Mac OS X

  英特尔处理器、Mac OS X 10.5.8 "Leopard" 系统或以上
  内存不小于1 GB
  空余硬盘空间不小于1.5 GB
  分辨率不小于1024 x 768

• Linux

  32位系统：OpenSUSE, Ubuntu, Fedora
  内存不小于1 GB
  空余硬盘空间不小于1.5 GB
  分辨率不小于1024 x 768