PDF-4

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PDF-4 Product Line
The PDF-4 product line of databases is time-locked with a yearly license renewal. These databases are developed through historic collaborative efforts with other database organizations. Only PDF-4+ and PDF-4/Minerals contain data calculated and standardized from the Linus Pauling File (LPF). Only PDF-4/ Organics contains data calculated and standardized from the Cambridge Structural Database (CSD).

All PDF-4 products include our integrated data mining software for even more savings! This software provides more display, search, and data filtering capabilities using 72 different search methods to filter the database contents with custom display of a selection of 125 separate data fields. Using a Java™ point and click interface, various search methods and field selections can be combined to produce a nearly limitless choice of data mining options. Full digital diffraction pattern display technology and built-in context-sensitive and indexed HELP documentation are also standard with PDF-4 products. You will need to contct your software distributor for search/match software that is compatible with the PDF-4 products.

PDF-4+ HIGHLIGHTS
PDF-4+ is an advanced database combining the world’s largest sources of inorganic diffraction data from crystals and powders into a single database. The result is a comprehensive collection of inorganic materials, produced in a standardized format that can be rapidly searched to identify unknowns.

This database contains numerous features such as digitized patterns, molecular graphics and atomic parameters. Many new features have been incorporated into PDF-4+ to enhance the ability to do quantitative analysis by any of three methods: Rietveld Analysis, Reference Intensity Ratio (RIR) Method or Total Pattern Analysis. PDF-4+ 2018 contains 398,726 entries, while PDF-4/Minerals contains 45,4971 entries.

PDF-4+ is designed to support automated quantitative analyses by providing key reference data required for these analyses. Every pattern, independent of type or source, can be displayed as a digitized pattern, enabling an ability to perform total pattern analysis. Three different algorithms are used to calculate the display, depending on the source of the data and information required. PDF-4+ automatically chooses the appropriate algorithm for display purposes and then allows the user to change the display based on their local conditions. The user has the ability to apply various common instrumental parameters, optical configurations, and experimental parameters, including crystallite size, into the digital display.

PDF-4+ includes 300,078 entries with calculated reference intensity ratio's (I/I c) that have been either calculated from single crystal studies or experimentally derived. In an RIR analysis, all phases need to be identified and each phase needs to have a known RIR value. The large number of entries with RIR values enables the frequent use of reference intensity calculations for quantitative analysis.
The atomic coordinate parameters provided in 295,309 entries, from the LPF, the ICDD, and NIST sources, permit several calculations based on scattering and diffraction physics. Rietveld techniques can use the atomic parameters for quantitative analysis and structural determination. The PDF-4+ database contains several integrated scattering factor tables so that electron diffraction, variable wavelength X-ray diffraction, and neutron diffraction patterns can be calculated from first principles.
PDF-4+ contains more data and more types of data enabling rapid material identification. It is designed to support automated quantitative analyses by providing key reference data required for these analyses. Every pattern, independent of type or source, can be displayed as a digitized pattern, enabling an ability to perform total pattern analysis. We have continued to enhance identification and quantitation by adding more data with I/Ic’s and atomic coordinates. Java™ interfaces have improved speed, convenience, and enabled several new display features for digital patterns and data mining.


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PDF-4/ORGANICS HIGHLIGHTS
PDF-4/Organics 2018, the world’s largest X-ray powder diffraction database for organics, contains 526,126 entries. This product has all the display software and data mining capabilities contained in the PDF-4 family of products. This database is a practical results-oriented product that combines the drug active compounds calculated from the Cambridge Structural Database (CSD) with the polymers (including starches and celluloses), excipients and pharmaceuticals in ICDD’s Powder Diffraction File.
This database is designed for rapid materials identification targeted for the pharmaceutical and specialty chemical industries. Its design allows for easy interface with diffractometers and the data analysis systems of the world’s leading software developers and manufacturers of X-ray equipment. The database is useful for scientists working in consumer products, catalysis, forensic science, analytical labs, drug discovery and production.

PDF-4/MINERALS HIGHLIGHTS
The database content contains 45,497 mineral and mineral related entries and covers >97% of all classified mineral species as defined by Fleischer's Glossary of Mineral Species and the International Mineralogical Association. In addition to these classified mineral species, the database contains yet-to-be classified minerals, synthetics, interlayer and solid solution variants. Many common minerals have been characterized through temperature and pressure series. Overall, this results in an extensive database that contains data from four different database sources.  The data are peer reviewed annually by a task group of mineralogists. This task group assigns mineral groups and supergroups, classifications, and prototype structure types to assist users with identification and analysis. Approximately 1,000 mineral entries have been added from the LPF, ICDD, and NIST databases. These entries include atomic coordinates, pattern simulations and molecular graphics as described in the PDF-4+ product description.