Benefits to updating your PDF-2

Why Update or Convert?

#1 Reason to Update or Convert:
You will be more effective in your work!

Did you know…

  • Accuracy, precision and overall quality of reference data improves with time because of ongoing advances in hardware and software. Reference data quality equates directly to the ability to solve multiphase problems. This is due to increased residual pattern accuracy following removal of major phases from the initial pattern.
  • ICDD reviews new data in comparison to the entire database. Quality marks, status marks, cross references and subfile classifications are annually reviewed and upgraded. All data are standardized.
  • New commercial materials are continuously added to the database.
  • Data mining software is constantly upgraded to keep pace with advances in database technology. New capabilities are added annually.

What is the difference between PDF-2 and PDF-4+?

PDF-2 is a collaborative product between ICDD, FIZ and NIST and 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 an advanced database containing the data from both the PDF-2 and ICDD’s collaboration with MPDS. This database has comprehensive material coverage for inorganic materials and it 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.

While PDF-2 and PDF-4+ database licenses are priced identically, the corresponding license terms differ.  The initial term of the PDF-2 license is five (5) years from the license registration key date.  At the end of the licensing period, the product license can be extended for one additional five (5) year license term, free of charge. The term of the PDF-4+ license is one (1) year from the license registration key date.  The PDF-4+ license requires annual renewals, which is serviced by subscription. ICDD will automatically bill and ship renewal product based on the yearly anniversary of the original invoice date.

ICDD recommends customers work with the most up-to-date database. The Powder Diffraction File continues to grow with the addition of new entries each year. Since Release 2007, the PDF databases have dramatically increased in size and technical capability. Below you will find charts and tables that present the new display features, capabilities, and search classifications that have been added to PDF-2 and PDF-4+ since Release 2008. You will see increases in entries, searches and display fields for the last four annual product releases. This demonstrates ICDD’s commitment and dedication, as a nonprofit organization, to bring the highest value to the scientific community.

Entries

* LPF entries, containing more data, replace duplicate reference patterns and citations from FIZ and NIST entries in PDF-4+. PDF-4+ and PDF-4/Minerals are the only two products that contain data from MPDS (04-LPF). PDF-4/Organics is the sole product that contains data sourced from CCDC (02-CSD).

Select Capabilities added since Release 2005

 

Display & Capabilities:

 

PDF-2 & PDF-4+

PDF-4+ (in addition to Display & Capabilities for PDF-2)

2005

  • All search fields can be sorted in the search results form
  • 3D Structures for LPF entries: Unit cell views
    Atomic Coordinates
  • Calculated patterns:
    X-ray, electron and neutron
    Relativistic corrections for E to lamda
  • Structure page with each entry: Space group, Wyckoff & point group symmetry
    Site occupation factor, x,y,z and atomic environment

2006 

  • New PDF Entry Display:
    Spacings table now undockable
    XML export revamped
    Report options: long/short, hide empty data Choose an intensity preference to show for all PDF entries
    Estimated Standard Deviation (ESD) available for most numeric searches
  • Multifunction search form
  • "Not" operator available for every search
  • New Results Capabilities:
    Calculations for mean, median, and ESD
  • Open multiple PDF Cards at once
  • Search Tabs form can now be undocked
  • Bond Distances/Angles
  • Display Electron Backscattering Pattern
  • Electron Diffraction Pattern
  • Atomic environment picture can be viewed on Structure tab of the PDF entry
  • View up to 3 intensities at one time: fixed slit, variable, & integrated
  • Graphing Capabilities:
    Particle Size profile function
    Debye-Scherrer geometry type 1/d x-axis units
    Advanced custom importing: Apply wavelength
    Enhanced plot settings: 2-theta correction & scale intensities to highest peak
  • Database fields for display in search results: Reduced Cell (full coordinates), Crystal Cell (full coordinates), Crystal cell volume, & Author's Cell Volume
  • Structure form on PDF card

2007 

  • Automatic experimental data import for known file types
  • Graph results (x-y plot, category plot, histogram)
  • Crystal (Symmetry Allowed) data field
  • PDF card tab selections "in sync" when viewing multiple cards
  • User Comments Report - view all user comments Search progress meter display
  • Experimental data background subtraction
  • Experimental data smoothing
  • Experimental data peak finding
  • Smith-Snyder Figure of Merit (SS/FOM)
  • Total Pattern Analysis:
    Integral Index calculates/assigns a value comparing experimental data to result form diffraction patterns

2008

  • Footnotes for d-spacings 
  • Approximate Sizes for intensities
  • Graph individual composition elements
  • PD3 Patterns: Raw experimental data
  • Database fields for display in search results:
    Ambient/Non-ambient
    Has Atomic Coordinates

2009

  • Experimental data manual background substraction         
  • Experimental data manually add/edit peaks                  
  • Experimental data Kα2 stripping                                   
  • Graph individual element composition
  • Author's Cell Molecular Volume/Formula Unit Volume display 
  • Empirical formula
  • Structural formula
  • Ability to add any field directly to results from menu option
  • Author's Cell Molecular Volume/Formula
  • Unit Volume display 
  • New search results display:
    Ambient/Non-ambient, Crystal cell, Crystal cell volume, Author's cell volume
  • Simulated Ring Pattern
  • Database fields for display in search results:
    AuthorCellZ and XtlCell Z
    D4 to D10 and L4 to L10
  • Cross Referenced Atomic Coordinates
2010
  • 16 New Display Fields
  • Bin width option for search histograms
  • New display for Powder Data References
    References organized together under one tab
    Includes additional powder data references
  • View full simulated diffraction patterns directly on the PDF card
  • Increased performance in our charting package
  • Detailed tooltips for Ring Pattern displays d-Spacing and intensity data
  • Dynamically change Electron Backscattering Pattern settings on the form itself
  • New display for Powder Data References
    References organized together under one tab
    Includes additional powder data references
2011
  • New Wizard for Processing Experimental Data
  • Greek Character Searches
  • PDF Entry Display
    All References Table
    Modulated Structures
  • Structural Formula
  • Simulated Electron Diffraction Pattern
    Spot Size Slider
  • Graphing Capabilities
    Unified Simulated Profile Preferences
  • Total Pattern Analysis: Similarity Index
    Normalized R-Index
2012
  • Chemical Formula Search
  • New Quality Mark "Good"
  • Searches exclude "Deleted" patterns by default
  • Subfiles
    Microporous & Mesoporous Materials
    -Clathrates subclass
    -Metal Organic Frameworks subclass
    -Zeolites subclass
 

 

Search Classifications:

 

PDF-2 & PDF-4+

PDF-4+ (in addition to Search Classifications for PDF-2)

2005

  • ANX Structural Formula Search
  • Composition Search: weight & atomic percentages
  • All Names Search for compounds: plus nomenclature fields
  • Cross References: Alternate patterns from Primary & Primary to Alternate Quality Mark on all calculated pattern entries
  • Cross References:
    NIST/ICSD to LPF
    Experimental to LPF
  • Structure-derived density for LPF entries
  • LPF Prototype Structure Search
  • "P" quality mark - LPF Prototype structure assignment

2006

  • Boolean operators can be mixed with Just/Only in Periodic Table
  • Cell/Volume: Author's, Crystal, and Reduced (including ESD's)
  • Search on any combination of Dmeas, Dcalc, and Dstruc
  • Search on any combination of L1, L2, and L3 for Long Line
  • Search on any combination of D1, D2, and D3 for strong line
  • Mineral subclasses: Non-ambient and Synthetic

 

2007

  • Cell axial ratio search
  • Crystal symmetry search
  • Smith-Snyder Figure of Merit search
  • Atomic Coordinates
  • Integral Index

2008

  • LPF Prototype Structure Search
    Alphabetical Order
  • LPF Prototype Structure Search: Chemical Formula Order Alphabetical Order

2009

  • Author's Cell Molecular Volume/Formula Unit Volume
  • Atomic Environment Type
  • PD3 Pattern
2010
  • Perform Ka2 profile stripping when importing experimental data
  • Manually remove peaks when importing experimental data
  • Improved, efficient search filtering
    - Automatic prompt to apply search filter while importing experimental data
  • New selection for calculating the GOM: weighted or unweighted d-Spacings
  • View dynamic graph of accepted phases, along with preview phase
2011
  • Property Sheet
  • Subfiles
    Modulated Structure
    Thermoelectric Material
    Organic
  • Atomic Coordinates - Cross-Referenced
2012  
  • Digitized patterns for experimental & calculated entries
    -"Set Synchrotron Defaults" button
    -Tick markers now have their own subplot
  • Ring Pattern: Simulate using neutron and electron diffraction
  • Total Pattern Analysis: Similarity Index
    -Compare Experimental data to PD3 patterns
    -Shows the compared range in 2θ

 

2007 Product Features (PDF)
2008 Product Features (PDF)
2009 Product Features (PDF)
2010 Product Features (PDF)
2011 Product Features (PDF)
2012 Product Features (PDF)

Table 1

Sources