X-ray Diffraction (XRD)

DIFFRAC.EVA

Software for the analysis of 1D and 2D X-ray datasets including visualization, data reduction, phase identification and quantification, statistical evaluation.

General Scan Evaluation

Routine data and cutting-edge research

Highlights

The Swiss Army Knife of the X-ray Diffractionist

DIFFRAC.EVA provides tools for the quick analysis of one- and two-dimensional diffraction data. It supports all Bruker detectors and XRD scan types. The EVA functionality covers a broad analytical spectrum from data reduction, basic scan evaluation and presentation, detailed peak analysis, phase identification and quantification, to the determination of crystallinity and crystallite size.

EVA interfaces with all relevant databases for phase identification and may additionally use crystal structures and complementary chemical composition information from e.g. XRF based chemical analysis for its award-winning species dentification.

Furthermore, DIFFRAC.EVA supports the efficient evaluation of big data that originate from today’s fast detectors, the use of in-situ environments, high-throughput screening or spatially resolved measurements. The software provides specific chart types, but also advanced chemometrics tools for cluster analysis and pattern-matching based crystalline and amorphous species identification and quantification.

It fully supports conventional file-based tasks but also integrates the DIFFRAC.SUITE database infrastructure for daily work, even in controlled environments as required by the 21 CFR Part 11 regulations for the pharmaceutical industry.

Finally, DIFFRAC.EVA is used for the preparation of publication ready graphs and user specific reports, either directly in EVA or using the DIFFRAC.SUITE RESULTS-MANAGER and the instrument database.

Features

Data Reduction, Visualization and Manipulation

DIFFRAC.EVA is the software of choice to get a first impression of the measurement. An important step is the data reduction from one or several snapshot images of steady detectors or re-binning the pixels from a scanning 2D detector into conventional 1-dimensional XRD data. EVA provides the well-established tools to further analysis of those 1D data. This ranges from routine signal processing to scan arithmetics and more advanced techniques to look at individual peaks and complete scans.

Big Data Visualization and Feature Extraction

Cluster analysis in EVA provides deeper understanding and intuitive presentations of large X-ray data sets.

The cluster analysis tool is an adaption of the well-known Polysnap software. It assists in the identification of known and unknown samples, analyzes mixtures, outliers, and assists in quality control. It is used for high-thoughput screening but also for analyzing non-ambient data.

DIFFRAC.EVA – Cluster analysis, 3D MMDS view
Metric multi-dimensional scaling is a way to represent cluster analysis data graphically in 3D. EVA also offers PCA plots and up to 6-dimensional charts for visualizing additional information.

Large Data Sets and Supplementary Information

The multi-scan reader quickly loads hundreds of scans and provides a simple overview in a two-dimensional representation. Outliers in regular quality control measurements are easily spotted and specific scans worth a detailed examination can be extracted from reciprocal space maps or series of non-ambient or in-operando measurements.

Supplementary scan information such as measurement position, temperature, humidity, charge states, or even intensity of an individual peak or the amount of amorphous background can be visualized in the side-view. Again, this assists in finding scans of interest for the further examination of phase transformations, the decomposition or formation of phases.

BRAGG2D

A simple way of monitoring sample morphology (i.e. spottiness due to uneven grain size, texture or preferred orientation because of alignment of crystallites in the specimen holder) is achieved by utilizing the large beam footprint and the high resolution of the Bragg-Brentano geometry in combination with asymmetric 1D detection using the LYNXEYE detector family. DIFFRAC.EVA is used to visualize those data and to select individual scans for further detailed inspection.

Phase Analysis

Since its first release, EVA's search/match module is generally appreciated as the most reliable and most accurate tool for phase identification. Correspondingly, EVA performed best in an international Search-Match Round Robin (Le Meins et al., 2002, www.cristal.org/smrr). Since then numerous improvements have further differentiated EVA from conventional software for phase analysis

  • Highly sophisticated residual search with respect to already identified phases, thus greatly improving analysis of minor phases
  • Support of Variable Counting Time (VCT) and Dynamic Beam Optimization (DBO) data for highly accurate trace phase analysis thanks to significantly decreased Lower Limits of Detection (LLoD)
  • Simultaneous search in multiple reference databases, such as the ICDD PDF2/PDF4+/PDF4 Minerals/PDF4 Organics databases
  • Grouping of candidate patterns phases to handle the ever-increasing number of similar or nearly identical reference database entries
  • Phase identification and accurate quantitative phase analysis based on RIR (reference intensity ratios) values

Benefits

EVA Advantages

  • Complete collection of the best algorithms for data integration and evaluation
  • Innovative design and operation concept for maximum simplicity and flexibility.
  • It takes full advantage of modern computers and operating systems like multi-threading, dedicated parallelization, native 64-bit support
  • Real-Time-Preview of all evaluations for visual validation
  • Reversing an action? No problem! EVA allows to undo and redo
  • Highly flexible GUI adapts to the available user hardware, best operation practices and requirements of the various software modules
  • Customization to user preferences for individual window layouts, column configurations and screen settings
  • High level of integration with the DIFFRAC.SUITE Measurement and Results Manager software
  • An extensive step-by-step tutorial makes EVA easy to use from the very beginning.

Applications

What is your analytical challenge?

Peak and phase monitoring

Numeric area or analytic profile analysis of individual peaks is used for quality control, for monitoring the formation or transformation of crystalline species, or for automatic determination of peak/background or signal/noise ratio

Crystallinity determination

The % crystallinity (or ratio of crystalline to non- or nano-crystalline species in a material) is evaluated by careful evaluation of the baseline to peak separation in an extended scan range

Crystallite size determination

The peak width correlates inversely with the size of crystallites. The Scherrer equation quantifies this relation. The crystallite size in DIFFRAC.EVA is obtained from the numeric area or analytic peak profile analysis

Phase identification

DIFFRAC.EVA provides tools to efficiently match XRD measurements with reference databases. This allows to quickly and even automatically identify species in mixtures out of the over 440.000 inorganic and the over 550.000 known organic crystalline compounds

Quantitative analysis

Semi-quantitative analysis based on the tabulated Reference Intensity Ratios is used to quickly quantify mixtures from the classic stick patterns or full profile fits. The use of an internal standard also permits the determination of wt-% amorphous in a mixture

Crystallographic parameters

The geometric parameters that are typical to each crystalline material can be optimized with DIFFRAC.EVA, considering instrument and sample aberrations

Cluster Analysis

Hierarchical similarity analysis and visualization in up to 6 dimensions, sorting, automatic amorphous determination and mixture analysis, asking questions like: do I know this material?, to what known material is it similar?, what are typical representatives of material groups?

Scan Matching

Identification and quantification of materials not known to the databases is possible by using correlation analysis and measured reference scans. This does not only apply to pure phases but permits the identification of materials that are well defined mixtures of phases themselves

Rocking Curves

Rocking curves, obtained from 2D detector data measured at series of different sample orientations can be used for a quick quality check of single crystals or thin films

Specifications

DIFFRAC.EVA Specifications

Version

The current version of the software is DIFFRAC.EVA V5.2, DIFFRAC.Part 11 V7  

Database compatibility

Version 7 and two versions backwards compatible for r/w access

 

Compliance

cGxP/21CFR Part 11                             

 

Operating system

Windows 8 and 10

32- and 64-bit

 

Support

Keep your DIFFRAC.EVA up to date

Free Maintenance Update

The free DIFFRAC.EVA Maintenance Update renews your EVA version to the most recent release. Regardless of your EVA license level, you can always download the latest Maintenance Update from www.brukersupport.com, free of charge!

Download process

  • Register at Bruker Customer Support
  • Click on the "Software" button
  • Search for the DIFFRAC.EVA Maintenance Update
  • Download the update

Bugfixes

By keeping your DIFFRAC.EVA up to date, you will benefit from all bugfixes made for the current but also all previously released versions, regardless of the license level. DIFFRAC.EVA Maintenance Updates are cumulative and can therefore be applied to any previous version.

What are Upgrades?

DIFFRAC.EVA Maintenance Updates do not come with new features. If you want to benefit from features introduced in new major releases you need to purchase the latest DIFFRAC.EVA upgrade.