PolySNAP

High-Throughput XRD Data Analysis for Research, Development and Production Control

PolySNAP is a software package designed to match and analyse powder diffraction patterns utilising their full profiles. The use of the full-profile allows for more flexible and accurate identification of samples, even when data quality is low or preferred orientation effects are significant.

The software provides an easy to use interface to several powerful and novel statistical methods to rank patterns in order of their similarity to any selected sample, allowing unknowns to be quickly identified. In quantitative mode, given a mixture pattern and potential pure phase patterns, it can identify which patterns are in the mixture, and quantify their proportions quickly and easily using a non-Rietveld based approach.

The matching procedure can be fully automated e.g. for high-throughput analysis with or without the provision of reference patterns. The software allows for datasets of up to 1500 patterns to be analysed in a single run, and provides highly flexible graphical output to summarise and visualise the results highlighting any unusual data.

Applications:

  • Phase identification
  • Pass / fail analysis
  • Similarity analysis
  • Automatic mixture detection
  • Automatic amorphous phase detection
  • Quantitative analysis of mixtures

Pattern matching options:

  • Analysis of up to 1500 pattern in a single run
  • Compare all patterns with each other
  • Compare a selected pattern to a user-defined database
  • Use simulated patterns when experimental profiles are unavailable

Data evaluation options:

  • Background subtraction based on n-th order polynomial fitting
  • Noise-reduction using state of the art wavelet-based smoothing techniques
  • Masking of unwanted 2theta regions to remove impurity or internal standard peaks
  • Peak location
  • Refinable x-offset parameter

Data visualization options:

  • Colour-coded cell displays (e.g. pass / fail grid)
  • Colour-coded pie-chart for display of quantitative analysis results
  • Dendrogram display for similarity analysis
  • Fully interactive rotatable 3D plots: Different samples of the same material are seen to clump together
  • Modified 3D plots to additionally display sample preparation information (e.g. solvents, reaction times, etc.) using different point colors, shapes, sizes, ...
  • Pattern overlays
  • Difference plots
  • Tables of raw numerical results

Data exchange and print options:

  • Automated report writer (RTF, HTML)
  • Entirely automatically creation of reports incorporating program settings, results, and screenshots from the graphical results
  • Time/date stamped logfile to assist with audit trail procedures
  • Full printer and clipboard support

Seamless integration with

  • all Bruker AXS diffraction systems, D4 ENDEAVOR, D8 FOCUS, D8 ADVANCE, D8 DISCOVER and D8 DISCOVER with GADDS
  • DIFFRACplus EVA and SEARCH for highly sophisticated phase analysis and search in conjunction with user defined databases or ICDD´s PDF2 and PDF4
  • GADDSplus PILOT for simultaneous display of measurement frames and sample pictures e.g. taken with the video/laser system or any other imaging system

Reference

Barr, G., Dong, W. & Gilmore, C.J. (2004). J. Appl. Cryst. 37, 658-664

 

PolySNAP is developed at the University of Glasgow.

 

 

Chris Gilmore's webpage

Polysnap_H88-EXS010_Hi-Res.pdf

3.0 M

PolySNAP_Presentation.pdf

2.6 M