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ICDD and MPDS collaboration

The Int'l Centre for Diffraction Data (ICDD) is pleased to announce a collaborative agreement between the ICDD and Material Phases Data Systems (MPDS), 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 is focused on inorganic materials and design systems.

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 (PDF). 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 longterm 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. Including 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.

Today's PDF contains 272,931 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 Corp. (CCDC), Fachinformationzentrum Karlsruhe (FIZ) and the Nat'l 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 MPDS 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.