X-ray Lab owns Powder Diffraction File, PDF-4. The PDF-4 product line offers total pattern analysis with unprecedented power to do full data mining with Boolean searches of all data fields.

The PDF-4 product line gives unprecedented power to the end user relative to integrated data retrieval and data analysis. In a major reorganization of the Powder Diffraction File (PDF) all entries have been put into a relational database format. In this format all separate diffraction data and physical property fields, a total of 31 separate fields, are placed in individual tables. These tables can be queried and Boolean searched by a multiple tab display format and sortable column headings. Searches can be combined, through global operators, resulting in high speed data mining capability. Common query fields include element composition, formula, melting point, unit cell dimensions, color, Pearson symbol, space group, type of pattern (ambient/non-ambient), statistical quality of the pattern, mineral classification, and common name search. Entries are also classified and searched by subfiles such as minerals, metal and alloys, pharmaceuticals, organics, polymers, ceramics, corrosion products, cement materials, forensics and explosives.

The PDF-4 product line has been interfaced with powerful interactive graphics that allow the users to transform diffraction data from the historic stick patterns of d's and I's into a fully digitized pattern using "on-the-fly" calculation technology. Separate algorithms have been developed, one to transform single crystal data into a powder diffraction pattern based on fundamental principles and the other to transform experimental d's and I's into a digitized pattern based on instrumental configuration. Both algorithms have adjustable parameters so that the user can introduce instrumental or experimental effects (i.e., slit configuration, crystallite broadening) into the reference data.

Release 2004 PDF-4

163,835 entries (138,933 inorganic & 26,884 organic)

94,511 experimental entries (with fully digitized patterns)

59,522 entries from the ICSD (with "total reference pattern" capability)

Subfile searches for metals & alloys, minerals, pharmaceuticals, zeolites, superconductors, detergents, pigments, ceramics, corrosion products, polymers, cement materials.

 

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The International Centre for Diffraction Data (ICDD) is a not-for-profit scientific organization which collects, edits, publishes, and distributes powder diffraction data for the identification of crystalline materials.