The ideal tool for crystallographic analysis and more
Whether you are interested in improved process control, or doing research and development, understanding your materials starts very often with understanding the powder diffraction pattern.
After identification of all phases present in your sample with Malvern Panalytical’s HighScore, this all-in-one software suite with the Plus option continues to support you with your analysis. Whether your focus is on quantification with or without the Rietveld method, profile fitting, or pattern treatment; HighScore Plus is the solution and helps you performing your daily analyses.
We are proud to showcase tutorial videos made by our customer, JIAM Diffraction Facility from the University of Tennessee, USA. Scroll below for more videos.
A continuously developing package
We continuously innovate and update the HighScore suite to offer you the most comprehensive and user-friendly toolbox for XRD. In the newest release (version 5.1) of the Plus option various new functions have been added:
- Smart batches including decision steps and loops in a flowchart layout
- Faster PLSR Model Generation with automatic model optimization and a graphical report
- Added t-SNE cluster analysis method and plots added (retaining local neighbor relations in contrast to the PCA conserving the biggest differences)
- Support of the Cambridge Structural Database release 2020
When using HighScore/HighScore Plus in a scientific paper, please use the following citation:
The HighScore suite, T. Degen, M. Sadki, E. Bron, U. König, G. Nénert; Powder Diffraction / Volume 29 / Supplement S2 / December 2014, pp S13-S18
Comprehensive crystallographic analysis
HighScore with the Plus option contains four classical indexing routines (Ito, Dicvol, Treor or McMaille). The unit cell refinement includes zero offset or sample displacement. The space group test is performed on either the full profile (Le Bail fit) or on indexed peaks. A Pawley fit to refine lattice parameters is another possibility.
Lattice and structure transformations as well as cell reductions are supported. An automatic standardization of non-standard space group settings is possible while loading such structure data.
The symmetry explorer tool contains the crystal symmetry, point- and Laue group, reflection conditions and special positions of all 230 standard space groups. Additional data covers the about 150 non-standard space groups used in the ICSD structure database.
Automatic classification or cluster analysis
HighScore with the Plus option makes large volume data processing fast and easy.
Cluster analysis automatically sorts all scans of an experiment into closely related clusters and marks the most representative scan of each cluster, as well as outliers. This is useful for non-ambient experiments, mining samples and soil mapping, high-throughput screening campaigns and for monitoring the uniformity of industrial products.
A principal components analysis (PCA) helps to visualize the mathematically determined clusters. It shows confidence areas around each cluster.
The visual comparison of all scans in a cluster is possible as well as the distribution of clusters (on a measuring grid, on a well plate) is shown.
With the 3D structure plotting functionality, you can choose the colors of atoms, polyhedral viewing, and shift, turn, roll and zoom the structure in order to obtain the best view.
HighScore with the Plus option supports the charge flipping algorithm and difference Fourier plots for determination of the crystal structure from powder diffraction data.
HighScore with the Plus option has many advantages for Rietveld refinements.
Automatic strategies and batches support the novice user to perform quantitative phase analysis, including the determination of an amorphous component. The refinement control displays a complete picture of all parameters, limits and constraints involved.
Range checking and automatic or manual constraints ensure the stability and reproducibility of the refinements. No parameter turn-on sequence is required, the proprietary solver takes care of this.
Three profile functions including a true Voigt function are supported, which is especially important for crystallite size-microstrain determinations. Le Bail fits are possible and hkl-phase fits support the inclusion of unknown structure phases. The 'superflip' algorithm by L. Palatinus is included to solve crystal structures from high-quality powder data.
New features of HighScore with Plus option 5.1
- Cluster analysis: Metric multi-dimensional scaling plot (MMDS) added
- Import of data in matrix format from the clipboard or MS-Excel added
- Easy exchange of methods between users
HighScore Plus supports the simultaneous use of multiple reference databases. You can search through inorganic and organic databases in one go. All types of reference databases, from actual to legacy, from premium-quality ICDD products over mid-priced solutions to free downloadable databases are supported.
Recommended system configuration
Designed for and running on Windows 8.1 (64-bit) and Windows 10 (64-bit) Current Branch for Business operating systems.
A PC configuration matching the (minimum) hardware requirements for the desired Windows operation system will be sufficient.
- Current version: