Publishing Results

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SNAP software is developed by the Theoretical Crystallography group at the University of Glasgow, and is exclusively distributed by Bruker AXS.
PolySNAP 3 Features Summary

See all of PolySNAP 3's key features - Detailed PDF [2.1Mb].

PolySNAP3 is a computer program for the classification of powder diffraction, spectroscopic and numerical data either separately or combined. Cluster analysis, multivariate data analysis and extensive data visualiza- tion routines are used to automatically classify the patterns into groups, validate the classification, and thus identify polymorphs, mixtures and salts.

Multiple Data Set Analysis

  • Look at up to four datasets in a single run
  • Each dataset can have up to 1,500 samples
  • Pre-screen a large dataset of over 100,000 samples to find the subset most relevant to a new unknown sample
  • Work with PXRD, Raman, IR, DSC, other numeric data
  • Work with different datatypes individually, or get a combined analysis overview
  • Comparison of a selected pattern to a user-defined database

Pattern Matching:

  • Pattern import displayAnalysis of many patterns in a single run
  • Comparison of all patterns with each other
  • Comparison of a selected pattern to a user-defined database
  • Use of simulated patterns when experimental profiles are unavailable

Data processing:

  • Cell display highlighting mixturesBackground subtraction based on n-th order polynomial fitting
  • Noise-reduction using state of the art wavelet-based techniques
  • Masking of unwanted 2 regions to remove impurity or internal standard peaks
  • Optional peak location marking
  • Refinable x-offset parameters

Results Visualisation:

  • Dendrogram DisplayColour-coded cell displays represent results
    • e.g. a 96-well plate
  • Colour-coded pie chart for display of quantitative analysis results
  • Dendrogram display for similarity analysis
  • Fully interactive rotatable 3D plots
    • different samples of the material visibly cluster together
  • Modified 6D Plots showing sample informationPattern overlays and difference plots
  • Modified 3D plots to additionally display sample preparation information
    • e.g. solvents, reaction times, etc.
  • Integrated sample picture display
  • Colour-coded tables of raw numerical results
Data exchange and Printing
  • 3D MMDS PlotAutomated report writer (RTF, HTML)
  • Automatic creation of reports incorporating program settings, results, and display screenshots
  • Time/date stamped logfile to assist with audit trail procedures
  • Full clipboard support
  • Integration with other Bruker software