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.
Structure viewing 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.
Structure solution HighScore with the Plus option supports the charge flipping algorithm and difference Fourier plots for determination of the crystal structure from powder diffraction data.
Rietveld/structure refinements 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.