The International Centre for Diffraction Data

Special Edition I

ICDD Newsletter Introduction | Special Edition I

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Special Edition I
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Special Edition I - ICDD and MPDS Announce Collaboration
The International Centre for Diffraction Data (ICDD) is pleased to announce a collaborative agreement between the ICDD, a Pennsylvania nonprofit corporation, Newtown Square, PA, USA and Material Phases Data Systems (MPDS), a Swiss corporation headquartered in Vitznau, Switzerland. The ICDD is a scientific organization founded by and dedicated to scientists working in the field of X-ray analysis. MPDS, with Dr. Pierre Villars as president, is focused on inorganic materials and design systems.

The ICDD compiles, edits and publishes physical property and materials data with published diffraction patterns for the purposes of materials identification. ICDD maintains, distributes and owns copyright and database rights to the Powder Diffraction File (PDF). MPDS compiles and edits physical property, structural, diffraction and constitutional data for the purposes of inorganic materials correlation and design. MPDS has distribution rights to the Linus Pauling File (LPF). The Linus Pauling File was started between the Japan Science and Technology Corporation (JST) and MPDS. Both parties co-own the copyright for data generated during the collaboration period. Today, MPDS continues to compile and edit data for continued development of the LPF.

The Powder Diffraction File is the primary database used in automated material identification by X-ray analysis. The ICDD works in collaboration with equipment manufacturers to interface the PDF to automated diffractometers. The PDF is distributed through a global network of approximately 60 licensed vendors including equipment manufacturers, distributors and software developers.

The collaborative agreement will result in the incorporation of inorganic structural data (S-entry) from the LPF into the PDF-4 relational database format of the Powder Diffraction File. The structural data includes atomic coordinates, crystallographic and bibliographic data. The inclusion of this data combined with ICDD's on-the-fly digital calculation technology and relational database format will enable the ICDD to deliver on its stated long-term objective of supporting total pattern analysis. With integrated software available from ICDD's licensed software developers, PDF-4 database users will be able to identify unknown materials and then quantitate the components by either the Reference Intensity Ratio (RIR) method or Rietveld methods. Identification and RIR quantitation is possible with today's integrated database; the addition of atomic parameters into the PDF will enable the Rietveld calculations. The inclusion of select LPF data will add new materials to the PDF database as well as provide complimentary atomic, crystallographic and bibliographic data to existing material sets.

The collaboration also supports MPDS's continued development of the Linus Pauling File. The LPF contains the structural data described above as well as constitution data (phase diagrams) and extensive physical property data. The collaborative agreement covers S-entry data from the current published LPF data (unaries and binaries), multinaries under editorial review, and future editorial updates of inorganic data. The first collaborative product, scheduled for 2005, will include the first 100,000 atomic coordinate data sets, visualization software, and enhanced digital pattern calculation in the PDF-4 database format.

The 2003 releases of the Powder Diffraction File contain 279,864 published material data sets including 34 million d-spacings and 530,000 literature citations from 1,602 journal sources.  The database is made possible through the collaborative efforts between the ICDD and the Cambridge Crystallographic Database Centre (CCDC), Fachinformationzentrum Karlsruhe (FIZ) and the National Institutes of Standards and Technology (NIST). All data sets are converted into a common format and extensively edited and reviewed by both the editors of the originating organization and again by the ICDD editorial staff. The collaboration with Material Phases Data Systems ensures that the PDF will have comprehensive coverage of materials characterized by X-ray analysis. As a result of continuous editing and compilation from all sources, the ICDD estimates that the PDF will grow by ~ 30,000 material data sets per year with over 70,000 additions this year.



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