Match!: Phase identification for powder diffraction data!

Feature

•Fast multiple phase identification from powder diffraction data

•Runs on Windows, macOS and Linux

•Use free-of-charge reference patterns calculated from the COD (incl. I/Ic), any ICDD PDF database, and/or your own diffraction or crystal structure data in phase identification

•Quantitative analysis using reference intensity ratio (RIR), Rietveld, degree-of-crystallinity (DOC) and/or internal standard method

•Indexing (using Treor or Dicvol)

•Crystal structure solution (using Endeavour)

•Rietveld refinement calculations (e.g. for quantitative analysis) using the well-known FullProf in the background

•Instant usage of additional information (known phases, elements, density, pressure, temperature, color) using perpetual restraining

•Automatic residual searching with respect to identified phases

•Automatic raw data processing

•Comfortable background definition/modification using the mouse

•Convenient editing of peaks (add/shift/delete/fit) using the mouse

•Improved zooming and tracking using mouse or dialog

•Display several piled experimental patterns e.g. for comparison

•Crystallite size estimation based on Scherrer approach

Match! Function List

Most prominent functions and features:

• Rietveld refinement (using FullProf)
  Match! provides a gentle introduction into Rietveld refinement, from fully automatic operation to the "Expert" mode. With just two mouse clicks, you can easily transfer your data (diffraction pattern and crystal structures) to the FullProf software and run a Rietveld refinement.
• Indexing (unit cell determination; (using Treor or Dicvol)
  Indexing is a mandatory step in crystal structure solution from powder diffraction data, e.g. using our software package “Endeavour”. Knowing the unit cell can also be very useful in phase identification, considering that cell parameters can be used as restraints. Quite a lot of indexing programs are available today; Match! can use two of the most prominent: Treor90 and Dicvol06.
• Runs on Mac, Linux and of course Windows
  No matter which one of these operating systems you prefer, Match! will run on it. Of course, you can use document files created with Match! on one platform on any other platform as well.
• Display and compare multiple diffraction patterns
  Additional experimental patterns can now be imported and displayed on top of each other, so that you can compare them to the main experimental pattern.
• Directly view specific phases/entries
  You already know that a certain phase is present in the sample, or you would like to check how some compound compares to the experimental diffraction pattern? That's pretty easy with the new version!
• Instant usage of additional information
  Additional information about the sample like elements that may be or must not be present, the density etc. can now be applied much easier than in the previous version.
• Saving of selection criteria
  Once you have entered a set of selection criteria (e.g. elements, density etc.) that best suits your requirements, you can save it using an appropriate name, and recall it later on with just two mouse clicks.
• Comfortable definition of background
  Simply insert, shift or delete control points in the automatically calculated background curve using the mouse, in order to precisely define the background with regard to the raw data.
• Improved zooming facilities
  Zoom now also implies zooming on the intensity (and not only on 2theta) axis. In addition, you can now simply use the mouse pointer and wheel to zoom into the area of interest. Of course, it is also possible to zoom to an exactly defined area (2theta/intensity).
• Batch Processing and Automatics
  You are a beginner or an expert user? As you like it: Simply adjust your skill level, in order to either give you full control at each single step, let Match! run the complete phase identification automatically, or anything in between.
• Crystallite size estimation
  Once you have achieved a good fit of the peak data to the experimental profile, you can let Match! calculate crystallite size values based on the peak's FWHM values, using the Scherrer formula.
• Manual Entries
  While match list entries (i.e. entries/phases that have been decided on as being present in the sample) normally correspond to entries in the current reference database, it is also possible to add so-called "manual entries" (or phases) directly from scratch, e.g. by importing crystal structure data or entering them manually. It is even possible to enter only partial crystal structure data sets (e.g. containing only unit cell parameters but no space group or atomic coordinates).
• Fast single and multiple phase identification from powder diffraction data
• Qualitative as well as quantitative analysis (DOC, internal standard)
• Runs on Windows, macOS and Linux
• Use free-of-charge reference patterns calculated from the COD (incl. I/Ic), any ICDD PDF database, any old 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
• Perform Rietveld refinement calculations, e.g. for quantitative analysis, using the well-known FullProf in the background
• 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
• α2-stripping is not required for peak searching, search-match, phase identification etc.
• 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)
• Viewing of crystal structures in Diamond (Windows version of Match! only)
• Online update (automatic or manual)
• Supported diffraction data file formats (automatic detection):
  • 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)
  • DRON-3 (still experimental)
  • ENDEAVOUR peak list (2 columns: 2theta/d intensity; *.dif)
  • G670 raw data (*.gdf)
  • GNR raw data (formerly Ital Structures) (*.esg)
  • Inel raw data (*.dat)
  • 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 (both binary as well as text files containing '*'-keywords)
  • SCINTAG raw data (*.raw, *.rd)
  • Seifert
  • Shimadzu raw data (*.raw)
  • Siemens (*.uxd)
  • Sietronics XRD scan data (*.cpi)
  • Stoe raw data (*.raw)
  • Stoe peak data (*.pks)
  • TXRD export text files (*.txt)
  • XPowder raw data (*.plv)
  • XRDML raw data (*.xrdml)

Further improvements in Match! version 3 are:

• [Windows version only] Structure solution using Endeavour
• 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. identification 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.

System requirements (minimum)

• Windows
  • Personal Computer with Microsoft Windows XP, Vista, Windows 7, Windows 8 or Windows 10 operating system (32- or 64-bit)
  • 2 GB of RAM
  • Hard disk with minimum 500 MB of free disk space
  • Graphics resolution of at least 1024 x 768 pixels (1280 x 800 pixels or more recommended)
  • FullProf release January 2018 (or later) required for Rietveld refinement
• macOS
  • Mac with Intel processor and macOS 10.10 "Yosemite" operating system (or later)
  • 2 GB of RAM
  • Hard disk with minimum 500 MB of free disk space
  • Graphics resolution of at least 1024 x 768 pixels (1280 x 800 pixels or more recommended)
  • FullProf release March 2018 (or later) required for Rietveld refinement
• Linux
  • Personal Computer with Linux (Intel 64-bit), e.g. Ubuntu
  • 2 GB of RAM
  • Hard disk with minimum 500 MB of free disk space
  • Graphics resolution of at least 1024 x 768 pixels (1280 x 800 pixels or more recommended)
  • FullProf release February 2018 (or later) required for Rietveld refinement