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$X-ray Diffraction$

PolySNAP Features - Overview

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.

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

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

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

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

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