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HighScore - 12 Pages

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Catalogue excerpts

TOTAL X-RAY POWDER PATTERN ANALYSIS X’Pert HighScore and X’Pert HighScore Plu

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X'PERT HIGHSCORE AND HIGHSCORE PLUS X'Pert HighScore and X'Pert HighScore Plus are software packages that incorporate the latest technology and algorithms for X-ray powder diffraction data analysis. X'Pert HighScore is a comprehensive phase identification program for powder diffraction data, while X'Pert HighScore Plus has the additional functionalities of profile fitting, Rietveld, crystallographic and extended cluster analysis. These packages are specifically designed to meet the demands of today's materials analysis, whether identifying complex phase mixtures, performing a standardless quantitative...

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X'Pert HighScore features eak List || Anchor Scan Data || Quantification || Object Inspector | >de Compound Name Chemical Form... Score -bonate luminum Iron Oxide I Iron Oxide Hydr... Calcium Carbonate • A third generation search-match algorithm working on profile and peak data, either simultaneously or individually, including an automatic residue search and automatic phase identification, thus greatly improving phase analysis • Grouping of similar or nearly identical candidate patterns • Fast search and retrieval for the ICDD • Simultaneous support of multiple reference databases • Possibility...

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X'PERT HIGHSCORE AND HIGHSCORE PLUS Phase identification Search - match components or phases in a sample or mixture is a primary application of X-ray diffraction. X'Pert HighScore and HighScore Plus both use a powerful search-match algorithm that combines peak and profile data and instantly re-scores an existing candidate list based on whatever input is preferred. Each method has its advantages: peak data more accurately identify major phases, while profile data more readily elucidate minor phases. A skillful combination of both often produces the most reliable results. Candidates groups On demand...

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Pattern treatment The software incorporates a full range of pattern treatment functions to aid diffraction data analysis including: • Background determination • Peak searching • Profile fitting and LP analysis • Correction functions: - Systematic error - Automatic/fixed slit conversion - Outlier correction • Math functions: - Sum measured diffraction patterns I^MKM _fe^ _UCCC" JIMhi _J hWMmth _; MMI U»n*J.F* most often used to deconvolute severely overlapping peaks into single peaks. It calculates peak profile applying adjustable, mathematical profile functions. These functions obtain more accurate position,...

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X’PERT HIGHSCORE AND HIGHSCORE PLUS Cluster analysis is a four step process that automatically produces: • a correlation matrix • a dendrogram • a principal components analysis 3-D score plot • and individual clusters Cluster analysis automatically sorts all closely related scans of an experiment into clusters, and marks the most representative scan of each cluster as well as outlying patterns. It is useful for non-ambient experiments, mining samples and soil mapping, for synthesis experiments such as zeolites, and for finding polymorphs and solvates in drug development. PANalytical’s cluster...

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Solutions for the pharmaceutical industry A large number of scans can be processed simultaneously to identify the presence of solvates, hydrates and polymorphs in an active pharmaceutical ingredient (API). The sampling grid can be generated to visualize the results from a well plate Line Profile analysis Information on the microstructure of crystalline materials is obtained from the width and the shape of X-ray single peak profiles. Before the analysis HighScore corrects the profiles for instrumental broadening. The results are microstrain and / or crystallite size information for each peak. For...

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ONLY IN X'PERT HIGHSCORE PLUS Rietveld analysis materials industry The Rietveld method is a full-pattern fitting method in which a measured diffraction profile and a calculated profile are compared and, by varying a range of parameters, the difference between the two profiles is minimized. A standard Rietveld refinement requires crystal structure data, such as atom positions. In addition to structural information, the scale factors calculated for a mixture of phases are proportional to weight fractions, making standardless quantitative analysis possible. PANalytical's Rietveld algorithm is an advanced...

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Aluminum electrolytic bath analysis X'Pert HighScore Plus - Po Rietveld analysis of a standard electrolytic bath showing phase concentrations, including two different Ca-Cryolite phases from a 3 minutes scan BATH PARAMETERS: Potflux analysis with the standardless Rietveld Ca-Cryolite phases. Crucial process parameters like calculated directly from the total calcium data. Line overlaps, sample height bath chemistry. Additional functionality • Crystallite size / micro strain analysis • Le Bail fit - to confirm the unit cell and space group and to extract structure factors • HKL file fit - to work...

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ONLY IN X’PERT HIGHSCORE PLUS Crystallographic analysis Crystallographic analysis consists of two basic tasks: • unit cell search (indexing) • unit cell refinement (lattice parameter determination) Solutions for the catalyst industry Exact lattice parameters and relative peak heights are crucial parameters of many zeolites used in industrial processes. A Le Bail fit with HighScore Plus determines the lattice parameters and, optionally, the sample height. In contrast to the ASTM norm it uses all peaks of the measurement, and simultanously determines the relative peak intensities. The calculation...

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Structure solution by charge flipping The results are presented as a three-dimensional electron density map with up to three density levels. Routines to locate atoms, to standardize the structure and to use difference Fourier maps are included. Charge flipping is a fast ab initio structure solution method. It was developed for single crystal data in 2004, but was extended for powder diffraction measurements later and is used successfully for both small and large, inorganic and organic structures. Advantages of this method are: speed (typically seconds to minutes), no need for space group symmetry...

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