Collaboration between CCDC and PANalytical opens new possibilities for (metal)organic crystallographers

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March 21, 2017

PANalytical and the Cambridge Crystallographic Data Centre (CCDC) have agreed that users of the Cambridge Structural Database (CSD) can now utilize this database in PANalytical’s HighScore software suite for the analysis of powder diffractograms without additional costs. This new feature is the result of the close collaboration between the renowned Cambridge Crystallographic Data Centre and PANalytical, a leading supplier of analytical X-ray instrumentation and software. The Cambridge Structural Database (CSD) is a highly curated and comprehensive resource that is essential to scientists around the world. Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing over 875,000 entries from X-ray and neutron diffraction analyses, this unique database of accurate 3D structures has become an essential resource to scientists around the world. The HighScore software offers X-ray diffraction data treatments, phase identifications, reporting and profile fits. The (semi-) automatic handling of many datasets by configurable batches and similarity analysis are distinguishing features. The CSD is the most recent reference database added to HighScore. The Plus option adds phase fits (Rietveld, Pawley, LeBail and more), standardless quantifications with crystal structures and scripting to the basic HighScore package. The main benefits for joint users of the CSD and HighScore (Plus) are:
  • Use of the CSD database for the identification of (mixtures of) organic materials, as sole data source or in combination with other databases
  • Direct availability of crystal structure information for identified phases, allowing subsequent structure refinement or quantitative analysis without the need of manually importing this data
These benefits are now available in the recent release of version 4.6 of the HighScore software suite. The combination of HighScore with the CSD database extends phase identifications, structure fits and applications to pharmaceutical, organic and metal-organic structures. About PANalytical PANalytical’s mission is to enable people to get valuable insight into their materials and processes. Our customers can be found in virtually every industry segment, from building materials to pharmaceuticals and from metals and mining to nanomaterials. The combination of our software and instrumentation, based on X-ray diffraction (XRD), X-ray scattering, X-ray fluorescence (XRF) and near-infrared (NIR) spectroscopy as well as pulsed fast thermal neutron activation (PFTNA), provides our customers with highly reliable and robust elemental and structural information on their materials and is applied in scientific research and industrial process and quality control. PANalytical employs over 1,000 people worldwide. The company’s headquarters are in Almelo, the Netherlands. Fully equipped application laboratories are established in Japan, China, the US, Brazil, and the Netherlands. PANalytical’s research activities are based in Almelo (NL). Supply and competence centers are located on two sites in the Netherlands: Almelo (X-ray instruments) and Eindhoven (X-ray tubes), in Nottingham, UK (XRF applications and standards), in Quebec, Canada (fusion sample preparation) and in Boulder CO, US (near-infrared instruments). PANalytical is active in all but a few countries of the world. This worldwide sales and service network ensures unrivalled levels of customer support. The company is certified in accordance with ISO 9001 and ISO 14001. Visit for more information about our activities. PANalytical is part of Spectris plc, the productivity-enhancing instrumentation and controls company. Since 1 January 2017 PANalytical has merged its activities with Malvern Instruments, a UK-based provider of materials and biophysical characterization technology and also an operating company within the Materials Analysis segment of Spectris. For more information: PANalytical Corporate Marketing & Communications T +31546 534444 F +31546 534598 About The Cambridge Crystallographic Data Centre The Cambridge Crystallographic Data Centre is dedicated to the advancement of chemistry and crystallography for the public benefit. The CCDC supports structural chemistry worldwide through collaborative research studies and by developing the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of organic and metal-organic small molecule crystal structures. The CSD was established over 50 years ago as the world’s first numerical database and now comprises over 875,000 entries. The CCDC enhances its value to research scientists by providing state-of-the-art structural analysis software and expert research services for receptor modelling, ligand design, docking, lead optimization, formulation studies and materials research. The CSD and associated software services are delivered to around 1,400 research sites worldwide, including academic institutions in 80 countries and all of the world’s top pharmaceutical and chemical companies. Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a UK Research Council Independent Research Organisation and a University of Cambridge Partner Institute, constituted as a registered charity. With over 50 years of scientific expertise, the CCDC has demonstrated its strong track record in basic research through more than 750 peer-reviewed publications. For additional information, please contact: Paul Davie, General Manager, Cambridge Crystallographic Data Centre NA or visit