PDF Product Overview
SMART DATABASES - Purchase
The Powder Diffraction File (PDF) is the only crystallographic database that is specifically designed for material identification and characterization. It is an analysis system that is comprised of crystallographic and diffraction data. These data with embedded data mining and analysis software have been through a quality and classification editorial review system.
Release 2016 of the PDF contains 848,000+ unique material data sets. Each data set contains diffraction, crystallographic and bibliographic data, as well as experimental, instrument and sampling conditions, and select physical properties in a common standardized format. The PDF databases are designed to solve your material problems. The PDF is produced in several different formats in order to serve different groups of users.
PDF-2 is a collaborative product between ICDD, FIZ, and NIST. It is designed for inorganic materials analyses. Many common organic materials from ICDD are added to this database to facilitate rapid material identification.
PDF-4+ is our most advanced database, designed for both phase identification and quantitative analysis. This database has comprehensive material coverage for inorganic materials and it contains numerous additional features such as digitized patterns, molecular graphics, and atomic parameters. Features to enhance the ability to do quantitative analysis have been incorporated into PDF-4+.
WebPDF-4+ provides the needed portability for accessing the PDF-4+ database via the internet. It enables full functionality of the PDF-4+ database using a high-speed internet connection. WebPDF-4+ is delivered as a USB compatible dongle.
PDF-4/Minerals is the most comprehensive collection of mineral data in the world! Ninety-seven percent of all known mineral types, as defined by the International Mineralogical Association (IMA), are represented in the database, as well as many unclassified minerals. PDF-4/Minerals is a subset of the PDF-4+ database, which includes all of the software features incorporated into PDF-4+.
PDF-4/Organics is a highly targeted database with the world’s largest collection of pharmaceutical excipients and polymer materials. It is designed for a multitude of applications in pharmaceutical, regulatory, specialty chemical, biomaterial, and forensic fields. The product has all of the display software and data mining capabilities contained in the PDF-4 family of products.
Printed Books and Indexes include ICDD's experimentally collected diffraction patterns and search manuals. These materials have been produced annually for 65 years, and are commonly used as reference books.
- The world's largest solid state collections of minerals, metals and alloys, polymers, active pharmaceuticals, and commercial materials
- The world's largest and most diverse (by formula) collection of inorganic structures
- The world's largest collection of modulated structures
- Extensive bibliographic collections – thousands of journals, hundreds of thousands of authors
- Target your identification, get more accurate results using materials classified by chemistry and application by using the PDF's extensive subfile system
- Standardized data, nomenclature, and structural
classifications plus brand names, trade names,
mineral names, zeolite names, and common names of
More Plotting Options
Additional plotting options were added to all databases. New capabilities include offset plots (shown on the left) and cubic regression analysis for x-y plots. There are now several options for plot addition, subtraction, difference, and regression analyses. There is a right click menu providing a list of plot options with every plot display.
Multi-frame 2D Data, Import and Analysis
The ICDD has expanded the 2D data import features to support more vendor formats and multi-frame images. The data can be input and reduced to x-y data for phase analysis.
Updated Molecular Graphics
Molecular graphics support has been updated through Jmol. New features include support for atomic site occupation. Use of the 3D display icon activates the molecular graphics program suite.
Blue Star Data
Several displays will now show a Blue Star adjacent to the PDF number. The Blue Star data are a subgroup of star quality data. These data are distinguished by the use of the National Institute of Standards and Technology (NIST) SRM, either Si or LaB6, as an internal peak position standard. This ensures that d-spacings and cell parameters are both precise and accurate. The Blue Star data can be used to calibrate diffraction data.
Temperature Series, Thermal Expansion
In PDF-4+, ICDD editors have classified 80,097 materials data sets into 6,340 temperature series. The Temperature Series icon is displayed on every entry in the series and clicking the icon produces a table of related entries. These data are used to calculate thermal expansion or contraction for d-spacing, cell axis or cell volume. The series data tables are continuously updated for new publications. A suite of graphics programs lets the user display data and calculate equations of state in a matter of minutes! This capability is also in PDF-4/Minerals, WebPDF-4+, and PDF-4+/Scholar. Thermal expansion is plotted on the right and the patterns in an expansion series are shown under plot options.
Time-of-Flight (TOF) Neutron Diffraction
PDF-4 databases now support time-of-flight neutron diffraction analysis. This new capability complements constant wavelength neutron diffraction, synchrotron diffraction, and electron diffraction capabilities in the database. This allows global users to analyze both their laboratory data and data from user facilities at the world's synchrotron and neutron facilities using the same database. Use of the Preferences icon provides interactive menus for wavelength selection, radiation type, and input instrument parameters files, as well as a selection of defaults that are based on data from neutron user facilities. These capabilities are based on reference data using the 271,449 atomic and molecular structures in PDF-4+.
Pharmaceuticals and Narcotics
ICDD continues to fund research for reference data of top sales volume pharmaceuticals. This enhances the database libraries for active pharmaceutical ingredients and excipients, and includes crystalline, nanocrystalline, and amorphous references.
For 2016, we added two new subclasses to the bioactive subfile: narcotic and psychotropic. These sub classifications are based on the green and yellow lists of narcotic and psychotropic substances from the United Nations Commission on Narcotic Drugs. PDF-4/Organics has the largest compilation of pharmaceuticals, narcotics, and psychotropic substances based on combining ICDD powder and grant data with single crystal data from the Cambridge Structural Database (CSD).
User Designed Custom PDF Sets
Users can apply their own custom PDF sets to the PDF subfile menu. This function allows the user to designate any PDF reference as a member of a custom subfile. The custom PDF set could be a collection of the users frequently identified materials. It could also be any custom subset, such as clay minerals, amorphous pharmaceuticals or asbestos materials, defined by the user.
Once defined, these custom PDF sets are also available for additional materials analysis, such as phase identification using SIeve or SIeve+.
These custom PDF sets can be maintained from year to year in the annual release process.
Physical Property Data Sheets
• Battery Materials
• Hydrogen Storage Materials
• Ion Conductors
• Thermoelectric Materials
For several years, ICDD member task teams have been assigning physical property data sheets with PDF reference entries.
This work has been concentrated in four subfile areas, all in the general field of energy materials. For example, materials in the hydrogen storage material subfile may have hydrogen absorption and desorption isotherms. Battery materials are often characterized by their charge hysteresis.
The ICDD PDF-4 database family has over 4,000 associated physical property data sheets and >95% are concentrated in these subfiles. These subfile areas have demonstrated significant growth in the last 5 years increasing from 2,930 reference data sets in 2011 to 9,087 in 2016.