Full pattern approach for phase identification and much 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.

While Malvern Panalytical helps you in getting the best powder diffraction pattern with our diffractometers, one of your primary concerns is to identify the contents of your sample. HighScore is the ideal software for phase identification, semi-quantitative phase analysis, pattern treatment, profile fitting and more. The software package contains many supporting functions to display, manipulate and to evaluate your diffraction data. HighScore can handle all Malvern Panalytical XRD data formats and additionally most of the diffraction patterns from other suppliers.

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A continuously developing package

HighScore version 5.2 with/without the Plus option is a new minor version release. Here are the new and updated capabilities compared to HighScore 5.1:

  • Simulation and fitting of the atomic radial pair-distribution function in an easy automatic  way (or in manual mode).
  • General switch to either fit/simulate XRD or PDF data.
  • Simulation and fitting of partial PDFs (selected atom pairs only).
  • Quantification of multiple PDF phases.
  • Refining multiple PDFs and/or different ranges of one PDF sequentially through Smart Batch.
  • Restoring Smart Batch (or any other action based on a parameter set) from the history of a Document (HPF/HPF2), enabling easy way to transport a Smart Batch to another PC.
  • New ICDD PDF-4+/Web licenses are supported.
  • A new background determination method based on a cubic spline function.
  • 2D Data denoising with Principal Component Analysis (PCA).
  • Faster fits on big models by more parallelization.
  • All HighScore parameters available in scripts.
  • High DPI monitor problems fixed.
  • From version 5.2 onwards, every HPF2 document based on XRDML files contains the zipped XRDML data. This allows the creation of a complete report, containing the full instrumental configuration, the original measured data plus all analysis details.
  • Forwards compatibility: It is possible to open any old *.HPF HighScore document in version 5.2.
  • Backwards compatibility: It is not possible to open a new *.HPF2 document from version 5.2 in elder versions of HighScore. However, you can save documents in the old .HPF  format for a partial backwards compatibility.


Complete integration of all tasks within one user interface

All software functions are seamlessly integrated within the program. Graphics and texts or lists are linked. Editing of graphics results in an immediate update of the text or list, and vice versa. There is a multiple undo/redo possibility available for all functions including batch processing. The size, visibility and contents of every graph or text pane can be customized and stored for future use. Some desktops and skins are predefined. Thumbnails help to select the proper raw data or analysis result. Each task can be executed in multiple ways by user-owned parameter sets.

Powerful search-match algorithm

The search-match algorithm in HighScore (Plus) combines peak and net profile data in a single search step, which usually produces the most reliable results. It can be tuned to use only peak data (acting more discriminative) or to use solely profile data (and behaving less selective). The candidate clustering feature suppresses multiple entries of similar patterns in the candidates list, making it easier to identify the minor phases in the diffractogram. Altogether, these features make HighScore (Plus) the preferred software for phase identification.

Reference databases

HighScore (Plus) supports the simultaneous use of 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, including the Cambridge Structural Database.

User-owned reference data is kept separate from the commercial databases and can be stored in as many separate user databases as you like. All databases (commercial or user-owned) can contain reference data, structure data and reference scans.

Document-based structure with history and multiple datasets

HighScore (Plus) works on a copy of a measurement and leaves the original scan untouched. Measured scans, data derived from the measurements and analysis results are organized in documents. Each document can contain multiple data sets, which can be processed automatically in a batch. Data exchange between datasets and also between documents is as easy as copy and paste. Each document includes its own analysis history with all analysis steps and the used settings.

Automating your analyses

HighScore (Plus) offers the possibility to store routinely used sequences of data processing, analysis and reporting steps into user batches. By one mouse-click, a complete phase identification including reporting is carried out. Further automation is possible by starting HighScore (Plus) through the command line interface using the Automatic Processing Program.

Making your work easy using automatic reports

HighScore (Plus) offers extensive possibilities for reporting. Reports can be fully customized using Microsoft Word templates, allowing users to add company logos, introductory texts, pictures in combination with any analysis result from the software. Also, outputs in various ASCII formats can be created for connection to e.g. a LIMS system.

State-of-the-art profile fit with 3 model functions and options

Next to the ubiquitous pseudo-Voigt- and Pearson-7 profile functions, HighScore (Plus) supports a true Voigt function, especially useful for crystallite size and microstrain (or line profile) analysis. All profile functions are available unsplit, or single-split in either FHWM or in shape, or double-split to optimally describe asymmetric and complex profiles. The proprietary solver allows the stable refinement of hundreds of peak parameters together without using a parameter turn-on sequence. Individual peak profiles, the sum profile and the changes in mean FWHM or universal shape along the scan axis are shown in the graphics.

Extensive help system and tutorials for self-study

HighScore (Plus) contains a comprehensive help system, including theory, algorithms for most functions, and an up-to-date literature list. A Quick Start Guide helps you to explore the most common tasks step by step. The different analysis methods are covered by example data and tutorials that walk the user through the necessary steps and enable comparison of results with the benchmark.

Data exchange by XRDML, text and binary scan file formats of all major suppliers

Malvern Panalytical’s XRDML format (based on XML technology) is an open format for all types of experiments with the format description being available publicly. Other binary and ASCII file formats from Philips and other major suppliers are imported as well. The analysis results are available in text and graphic formats (.DOCX, .RTF, .PDF, .TXT, .HTML, .WMF, .PNG). Almost every element in HighScore can be selected and copied to the clipboard or exported in various formats for further use.


Reference databases

HighScore supports the simultaneous use of multiple reference databases. 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.

Support of 21 CFR Part 11 with HighScore is possible with the newly release OmniTrust and OmniAccess solutions.

For existing Audit Trail customers, we have made an End Of Life version of HighScore 4.9. HighScore 5.x is not compatible with the Audit Trail solution.

Current version 5.2