New analytical software for XRD simplifies identification of complex phase mixtures

Philips Analytical announces a new software module that makes phase identification easier and more reliable. Specifically designed for analyzing complex phase mixtures, X'Pert HighScore combines a host of powerful analytical tools into a single easy to use program running under Windows.

Designed for Windows 2000/XP, X'Pert HighScore also runs under Windows NT/ME/98/95. Graphical information and tables are linked and shown simultaneously. XRD measurement files from all suppliers can be opened.

The new generation search–match algorithm optimally combines peak and profile data to assemble a list of candidate materials from the reference database – but it is possible to change to using only profile or peak data or a different scoring strategy at any time during the analysis. The fully integrated search–match algorithm dynamically recalculates the scores for candidates and identified phases following changes in data by, for instance, adding or deleting peaks, truncating parts of a scan or changing the background.

X'Pert HighScore can automatically accept the best-matching candidates from the list of candidate materials, using a sophisticated filter function that combines several selection criteria such as score, abundance and number of new matching lines.

The basis for this `automatic phase identification' is a feature known as auto-residue scoring. This is an extremely powerful way of dealing with multiphase problems which, in effect, mimics the way a human would decide on the likelihood of several different phases being present by basing the decision primarily on the unexplained profile features and peaks in the diagram. Previously explained features are used only to confirm or reject earlier choices. After identifying a phase, the auto-residue scoring function automatically re-evaluates all remaining candidates. Candidates similar to phases already identified now score lower and are shifted down the list. This also prevents, for example, 10 or 20 entries of quartz or corundum appearing at the top of the list before another phase is shown.

X'Pert HighScore can also operate in batch mode which allows a sequence of functions to be performed automatically. This gives push-button control of almost all functions and enables non-specialists to perform all kinds of tasks, from printing or reporting to complete phase identifications. Batch programs are freely configurable and are unlimited in number and size. A set of batches covering commonly used functions is already preprogrammed into the software.