PDF-4/ORGANICS 2010 - Purchase PDF-4/Organics 2010

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More Data • More Data Mining
More Atomic Coordinates
More Types of Data

The PDF-4 family of databases is designed to provide users with continuously updated data from global resources. For several years, the ICDD has been processing over 50,000 new material data sets every year. These are sourced from international database organizations, private contributions, donations, grants and bibliographic literature (see Table 1).

The PDF-4 family of databases is designed to provide flexibility. This flexibility is demonstrated in our data mining, search, and graphics capabilities, as well as our display fields. Reference data can be represented as X-ray, neutron, synchrotron, or electron diffraction. Data can be viewed and displayed as traditional diffraction patterns (2 theta versus intensity) or two-dimensional plots (xy versus intensity), as either spot patterns or ring patterns, or as electron diffraction back scattered patterns (Kikuchi plots). Our plotting graphics are interactive, allowing the users to vary wavelength and various instrumental factors. There is also a selection of diffraction profiles, and crystallite size can be computed; the latter being important in the simulation of nanomaterial patterns. Our expanded list of select features and capabilities can be found here.

Table 1: Powder Diffraction Data Entry Source.

PDF-4/Organics - Purchase PDF-4/Organics

PDF-4/Organics provides comprehensive coverage as the world’s largest X-ray powder diffraction database for organics and organometallics. PDF-4/Organics is produced, in collaboration with the Cambridge Crystallographic Data Centre, by combining patterns for organic compounds calculated from the Cambridge Structural Database (CSD) with polymers (including starches and celluloses), common inorganic salts, excipients and pharmaceuticals.

Figure 15. The ICDD continues to use its grant process to focus on the collection of commercial
pharmaceutical materials and excipients. The bar graph highlights the continual addition of new
materials to these subfiles over the past five product releases. The four subfiles shown above are
a highly efficient subset when trying to identify ingredients in a formulation analysis.

PDF-4/Organics 2010 Highlights

• 406,773 material data sets
• Seven new subfiles (32 total)
• Data sourced from over 1,509 journals and 204,464 authors
• 73,236,747 d-spacings from 164,470,211 structure factors!

PDF-4/Organics is designed for a multitude of applications in pharmaceutical, regulatory, specialty chemical, biomaterials and forensic fields. The database consists of converted data from the CSD complimented by organics from ICDD sources and select inorganics from ICDD, ICSD and NIST. To help users in various fields, materials are classified into a total of 32 subfiles. Four major subfiles are based on chemistry, and approximately 28 smaller subfiles focus on commercial applications. The subfiles help direct searches, improving identification efficiency. The subfile definitions were originally provided by either ICDD or CSD, but they have been cross-referenced so that the subfiles contain entries from multiple sources. Seven new subfiles were added in 2010 based on classifications developed for the CSD and cross populated by the ICDD with data from other sources (see Figure 16). PDF-4/Organics contains melting point data for 108,256 entries and color designations for 274,608 entries with molecular weights and densities calculated for >300,000 materials. These physical properties can be data mined and combined with the user’s diffraction data for improved phase identification.

Figure 16. New subfiles in PDF-4/Organics.

The database contains thousands of polymorph reference materials. Polymorphs can be easily identified by direct comparison of digitized diffraction patterns or by data mining for different crystallographic attri butes of size (cell parameters, cell volumes, axial ratios) and symmetry (space group, crystal cell). With 53 searches and 90 display fields, it is easy to find and identify polymorphs. Examples can be found in the tutorials at www.icdd.com/resources/tutorials/.

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