Search, Identify, then Quantitate

SIeve/SIeve+ are designed to work interactively with PDF-2/PDF-4 products for search, identification, and quantitative analysis using the Reference Intensity Ratio (RIR) method. In Release 2013 and later releases, a powerful new feature was added entitled “Smart I/Ic Substitution”. This feature integrates the RIR methodology with ICDD’s Quality Marks and unique quality review system for more accurate quantitative analysis. In general, the Smart I/Ic Substitution will always uses an RIR value from the highest quality, room temperature determination available. It uses ICDD’s cross-referencing system to automatically identify the best quality reference for a specific entry, then uses it in the RIR calculation.

Many new features have been added to SIeve/SIeve+ for Release 2015:

  • Support for new experimental data file formats:
    • Rigaku (*.ras)
    • FullProf (*.xyy/*.xy)
    • CIF pd_proc data
  • Custom data processing sets for background removal, smoothing, Kα2 stripping, and peak finding
  • Faster fine-tuning of peaks
  • Color coded Quality Marks
  • Significant performance increase when using the 2nd Pass Filter to screen out false positives
  • Intensities in graph can be plotted as a square root function

Figure 1 - Importing experimental data using a custom data processing set

New features were also added exclusively to SIeve+ for Release 2015:

  • “Smart I/Ic Substitution” now uses dynamically cross-referenced I/Ic values directly in the Matches table
  • Support for importing 2D diffraction (ring) patterns from image files

Figure 2 - Integrating a 2D diffraction (ring) pattern to a 1D diffraction pattern

Figure 3 - Processing the converted 1D diffraction pattern to a peak list for phase ID

Search, Identify and Quantify Your Experimental Data

PDF-4+, in combination with the plug-in search-indexing software, SIeve+, can perform a semi-quantitative analysis using the Reference Intensity Ratio (RIR) method. The RIR method scales the intensity of all reference data to the common standard of corundum (I/Ic).

The RIR solution and pattern fit can be visually observed using the "Adjust Phase Intensity Ratios" icon on the bottom left diagnostic panel. An adjustment can be made by a least squares method or by manual correction. This helps in cases where there is preferred orientation and the entire pattern intensity can be used in the adjustment.

The expanded view above gives the results of the adjusted RIR calculation and shows how the individual phases contribute to the experimental pattern.



SIeve/SIeve+ Technical Bulletin:

This bulletin explains the science and algorithms in the Search and Identification process. It outlines the numerous options available to optimize your results and is a practical user’s guide for use of the software.