software, X-ray diffraction, DIFFRAC.SUITE

POLYSNAP Features

Multiple datasets, multiple ways of working

  • Import different data types on the same sample set – e.g. collect PXRD, Raman and DSC data on your new samples, then look at the results from each technique side by side. Do the different methods agree? Do the contradict each other?
  • Combine the results from multiple methods to get an overall view of your data – such a combined analysis makes spotting any inconsistencies in individual data sets easier, something that’s not possible with only one data source.
  • Collect and analyse multiple instances of the same type of data – e.g., collect PXRD data at different times, or pressures, or temperatures
  • Investigate a single dataset under different processing options – compare side by side the effects of background subtraction, or applying different derivative transformations to the data.

Pattern matching options

  • Work with up to four different data sets in each analysis simultaneously
  • PolySNAP automatically generates all possible combinations of the supplied datasets for additional analyses
  • Examine each data set separately, or combine them for a results overview
  • Each dataset can consist of up to 1,500 samples
  • Import data from PXRD RAW, Powder-CIF, ASCII, CSV, Raman SPC, Opus & other common file formats
  • Import raw numeric data – melting points, or even distance/angle data
  • Incorporate additional sample preparation information – solvents, times, pressures etc
  • Compare all supplied patterns with each other automatically
  • Automatic highlighting of outlier patterns and grouping of patterns into similar groups
  • Compare a selected pattern to a user-defined database
  • Pre-screen a large dataset (>100,000 samples) in minutes to find the subset of patterns most relevant to a new unknown and work with those

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 picking
  • Refinable x-offset parameters to account for instrument and sample height differences
  • Ability to use Fourier and derivative transforms
  • Specify reference phases to compare new samples

Data visualization and analysis options

  • Colour-coded cell displays (e.g. representing sample holder layout, or pass / fail grid)
  • Colour-coded pie-chart for display of quantitative mixture analysis results
  • Thumbnail view of pattern profiles; coloured to match current similarity groupings
  • Interactive Dendrogram display for similarity analysis investigation
  • Fully interactive rotatable 3D plots: Different samples of the same material are seen to clump together; very different samples or amorphous show up as obvious outliers
  • Modified 3D plots allow additional display of sample preparation information (e.g. solvents, reaction times, etc.) using different point colors, shapes, sizes, ...
  • Pattern profile overlays for detailed pattern difference examination
  • Difference plots
  • Integrated sample picture display
  • Peak overlap comparison viewer
  • Colour-coded tables of raw numerical results
  • Simple Quality Control mode for Pass/Fail analysis of new samples compared to historical samples
  • Check the validity of the clustering using powerful statistical validation tests

Data exchange and print options

  • Automated report writer (export to 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
  • Easy archiving of program results to a single file for storage and later viewing

Seamless integration with