2014 - Purchase PDF-4+
Identify and Quantitate
The PDF-4+ database is ICDD's most advanced database, designed for both phase identification and quantitative analysis. For quantitative analysis, the database has the following features:
• All 354,264 entries have digital patterns
for use in total pattern analysis
• 258,125 entries have I/Ic values for quantitative analysis by Reference Intensity Ratio (RIR)
• 239,568 entries with atomic coordinates for quantitative analysis by the Rietveld method
• Experimental digital reference patterns for non-crystalline materials
- Spot indexing for electron diffraction
- System-wide temperature unit preferences
- New searches:
Multiple Space Group numbers search
Modulated Structure searches:
Number of dimensions
Standard or composite structures
Neutron diffraction line searches
"In Situ Condition" comment search
- Adjustable wavelengths for simulated profiles
- 3D modulated structures display
PDF-4+ 2014 contains 354,264 entries from both the PDF-2 and our collaboration with MPDS. It combines 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 for unknown phase identification. Extensive data mining is facilitated with our 115 display fields coupled with 63 searches.
PDF-4+ is designed to support automated quantitative analyses by providing key reference data required for these analyses. It also contains an array of tools that supplement conventional analyses, such as a full suite of data simulation programs enabling the analysis of neutron, electron, or synchrotron data, in addition to conventional X-ray data. PDF-4+ features digitized patterns, molecular graphics, and atomic coordinates. These features have been incorporated into PDF-4+ to enhance the ability to do quantitative analysis using third party software by any of three methods: Rietveld Analysis, Reference Intensity Ratio (RIR) Method or Total Pattern Analysis.
Last year, the ICDD added modulated entries with atomic coordinates. This year, we have added more entries, plus new molecular graphics that visualize various modulations. These entries are part of the new data source, designated '05', which contains crystal structures abstracted and quality checked by ICDD.
The modulated entries include complete descriptions of modulated structural features, superspace group designations, and the W-matrix for modulated composite structures. In the powder diffraction pattern plots, satellite peaks are distinguished from standard cell peaks.
Many of the features and capabilities for PDF-4+ can be viewed here.
See molecules in motion here.