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Match! identifies phases in a sample by comparing its powder diffraction pattern toreference patterns of known phases. Hence, it needs a so-called "reference database"in which these reference patterns are provided. The reference databases are managed in theso-called "Reference Database Library" dialog.
A free-of-charge reference database called "COD" is by defaultinstalled automatically along with Match!; it canbe used straight away after the installation. This reference database contains powder diffractionpatterns calculated from crystal structure data taken from the"Crystallography Open Database" (COD), which itself provides crystal structure data published by theIUCr journals, the"American Mineralogist Crystal Structure Database"(AMCSD), and various other sources.In this context, we would like to thank Pete Strickland (IUCr), Armel Le Bail (COD)and Bob Downs (AMCSD) for their kind permission to download and distribute their datafree-of-charge!All entries of the "COD" reference database contain atomic coordinates, based onwhich the corresponding powderdiffraction patterns have been calculated. Besides this, for all entries, I/Ic-valueshave been calculated, so that a semi-quantitative analysiscan be carried out.You can download additional or updated reference databases free-of-charge from The classical reference pattern database is the so-called "Powder DiffractionFile (PDF)" database provided by ICDD (International Centre forDiffraction Data, 12 Campus Boulevard, NewtownSquare, PA 19073-3273, U.S.A. Phone: +1-610-325-9814; Fax: +1-610-325-9823; E-mail:info@icdd.com, Internet: ). There are several PDF database products available(e.g. PDF-2, PDF-4+, PDF-4/Organics, PDF-4/Minerals), all of which can be used withMatch!. According to our knowledge, the PDF is the largest and most comprehensive source of referencediffraction patterns.You can use a previous ICSD/Retrieve version (release 1993-2002)}that you might have available. Match! can import the ICSD/Retrieve entriesinto a normal Match! user database and calculate reference powderdiffraction patterns in a single step; please follow these instructions if you would like to do so.Note: Of course, you must have a valid licence for ICSD/Retrieve!Please contact FIZ Karlsruhe (Germany) (e-mail: crysdata@fiz-karlsruhe.de) if youare in doubt whether your licence is still valid!Many users also have diffraction patterns of own compounds which are not(yet) present in the COD or PDF databases. Hence, it is desirable to usethese patterns in phase analysis in addition to the "normal" patterns. This can be achieved using theso-called "user database".
You cannot only use one or the other of the above-mentioned reference databases but also combinationsof them. For example, you can combine diffraction patterns of your own compounds with the COD databasethat is installed with Match!.
Please note:We recommend to use an ICDD PDF database as reference database (if you have it available), either stand-alone or in combination with the COD database that is installed along with Match!. The background why we recommend the PDF compared to the COD is that we have found that at least in case of natural samples (e.g. minerals, rocks etc.), the PDF sometimes gives better qualitative analysis results than the COD. This seems to be caused by the fact that certain phases show a certain variation of peak positions and intensities, e.g. caused by the insertion or replacement of atoms (leading to different unit cell parameters and hence peak positions) or preferred-orientation effects (causing the intensities of certain peaks to be different from the ones calculated just from the given crystal structure).In contrast to the COD (which only contains calculated powder diffraction patterns), the PDF also contains a large variety of experimental patterns with very different origin and quality, some of which may also show the "variations" just mentioned. As a result, the probability that the PDF contains a reference pattern that is similar to the one of your sample maybe higher than when using the COD.When selecting your reference database, you should always keep in mindthat there may be unforeseen phases in your samples, in which case it is extremelyuseful to have a large pattern database available in which even diffractionpatterns of "strange" phases are present.If you are using thenormal Match! demoversion, only data from the "Inorganics" subset of the COD are installed.You can e.g. downloadand install the full COD reference database from the Match! download page,or from a Crystal Impact DVD distributed at various meetings, e.g. the ECM- or IUCr-conferences.
ICDD's search indexing programs, SIeve for PDF-2 and SIeve+for PDF-4, are designed to search and identify unknown materials. SIeve and SIeve+are integrated into the ICDD databases to allow the use of the extensive datamining interfaces, searches, and sorts available to improve accuracy andprecision of the identification process. For example, users can utilize theextensive permutable searches in each database, then define their own searchsubfile or use any of the "application or expert-defined" subfilesand subclasses to increase the accuracy of their phase identification. In manycases, this provides a unique capability to analyze the most difficultproblems.
We are not in the same situation as decades before when the well-known databases (ICSD, CSD, PDF) started. Today we have the Internet, fast computers, and a big pool of free available software. The question is: do we have enough scientists who are willing to cooperate?
Powder Diffraction File (PDF-4+) contains over 461,000 entries of inorganic diffraction data for crystals and powders, a comprehensive collection of inorganic materials, produced in a standardized format that can be rapidly searched for unknown phase identification. Extensive data mining is facilitated with our 128 display fields coupled with 75 searches. There are multiple ways to search the database, including by element(s) and JCPDS (PDF) numbers.
As we celebrate the 75th anniversary of the Powder Diffraction File, the PDF® is still a method for chemical and material analyses. The database and embedded software are designed to solve a range of solid-state material analysis problems that includes phase identification, quantitative analysis, crystallinity, and crystallite size measurements. A versatile platform allows users to interpret X-ray, electron, neutron, or synchrotron diffraction patterns for their analyses. Over several decades as diffraction hardware and software continued to improve, the International Centre for Diffraction Data continues to improve the methods and the PDF database, offering unprecedented analysis capabilities to the modern user.
Additional InformationReference:Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. American Mineralogist 88, 247-250. (pdf file)Hit Highlights: 1,000 hits per month first achieved Sept 2001. 10,000 hits per month first achieved April 2003. 50,000 hits per month first achieved July 2005. These numbers includes both direct and indirect hits. 100,000 total hits achieved 3 May 2003. 200,000 total hits achieved April 2004. 400,000 total hits achieved July 2005. 1/2 million total hits achieved Oct 2005. 4 million file downloads achieved 31 March 2004. 15 million file downloads achieved May 2005. 100 million file downloads achieved Feb 2009. 320 million file downloads achieved Jul 2013.
Profex is a graphical user interface for Rietveld refinement of powder X-ray diffraction (XRD) data with the program BGMN. It can be used for phase identification, phase quantification, structure refinement, and export of results and graphs to tables and figures.
American Mineralogist Crystal Structure Database: Contains all crystal structure data published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy, and Physics and Chemistry of Minerals, as well as selected datasets from other journals. Should the use of the database require a citation, then please use: Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. American Mineralogist 88, 247-250. (to download *pdf);
Material Properties Open Database: An open access database focusing on crystallographic structures, material phases and their relation to macroscopic material properties. Should the use of this database require a citation, then please use: Giancarlo Pepponi, Saulius Gražulis, and Daniel Chateigner: MPOD: a Material Property Open Database linked to structural information. Nuclear Instruments and Methods in Physics Research B 284, 2012, 10-14. (to download *.pdf);
The Inorganic Material Database: Aims to cover all basic crystal structure, x-ray diffraction, property and phase diagram data of inorganic and metallic materials. As of July 1, 2010, there were 82,000 crystal structure, 55,000 material property, and 15,000 phase diagram entries. Up to 30 crystallographic information files can be downloaded for free per day. Should the use of the database require a citation, then please use: Yibin Xu, Masayoshi Yamazaki, and Pierre Villars, (2011) Inorganic Materials Database for Exploring the Nature of Materials, Japanese Journal of Applied Physics 50, 11RH02. (to download *.pdf); _en.html
Cambridge Structural Database (CSD): Individual crystallographic information file data sets of small organic molecules are provided freely on the understanding that they are used for bona fide research purposes only. -summary-form
While Malvern Panalytical helps you in getting the best powder diffraction pattern with our diffractometers, one of your primary concerns is to identify the contents of your sample. HighScore is the ideal software for phase identification, semi-quantitative phase analysis, pattern treatment, profile fitting and more. The software package contains many supporting functions to display, manipulate and to evaluate your diffraction data. HighScore can handle all Malvern Panalytical XRD data formats and additionally most of the diffraction patterns from other suppliers. 2b1af7f3a8