Phase identification made easier with the CSD and HighScore

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Written by

Pete Wood

Posted on

April 3, 2017

Analysis of powder samples in both research and industrial contexts frequently involves studying complex multi-phase mixtures. The phase identification of these kinds of samples has now been made easier by a seamless integration of the world’s repository for small molecule organic and metal-organic crystal structures (the CSD).

In the latest version of PANalytical’s XRD software suite, HighScore, users can now utilise the CSD for both search-match and structure retrieval. This means that the CSD (which now contains 875,000+ entries) can be harnessed, alongside other crystallographic databases like the ICSD, for phase identification as well as for starting models in Rietveld refinement. To set up the CSD for use within HighScore you simply need access to both systems; the HighScore software will then take care of setting up a converted CSD search-match database

The CSD can be used seamlessly for structure retrieval and search-match alongside other crystallographic databases like the ICSD

Once the environment is set up, analysis of multi-phase powder mixtures including inorganic, organic and metal-organic phases is straightforward. Using multiple reference databases together allows accurate identification of a wide range of samples where both inorganics and organics may be present including pharmaceuticals, pigments, specialty chemicals, energetic materials, ceramics, metal-organic frameworks, zeolites and narcotics.

Complex powder mixtures containing inorganic and organic phases (such as a multi-vitamin supplement as seen here) can be identified using all available databases.

If the powder data is high enough quality, the patterns can then be used for either quantitative analysis of the different phases or full Rietveld refinement. After phase identification, structures from the CSD are directly available within the HighScore Plus environment without any need to use a different interface, manually import information or save out files. This makes the further analysis of crystalline phases even smoother.

We hope that you find the new CSD integration within PANalytical’s HighScore software suite useful, but please do let us know what you think. We are always keen to hear about interesting use cases, comments and feedback!

Pete Wood, CSD-System Product Manager