Leaders in chemistry data management combine to deliver unified data resource for materials characterisation.
Two of the largest chemical data repositories have announced a new partnership which will allow greater utility and insights in the development of new drugs and materials.
The International Centre for Diffraction Data, ICDD, publishes the PDF® (Powder Diffraction File) and has managed the curation, publication and distribution of X-ray powder diffraction data for 75 years. The Cambridge Crystallographic Data Centre, CCDC, curates and maintains the CSD (Cambridge Structural Database) – the world’s repository for small-molecule organic and metal-organic crystal structures. Both non-profit organisations have a strong focus on data quality, with entries edited and verified manually to ensure accuracy and standardized format.
The partnership will see the ICDD calculate and publish diffraction patterns, including atomic co-ordinates, from structures found in the CSD. By combining powder and single crystal data in this manner, the ability to match samples to known structures will be enhanced – enabling, for example, rapid analysis in the pharmaceutical industry from API discovery through drug delivery formulation.
"This collaboration between our two organizations is a win for the scientific community. Materials characterization is enhanced by this symbiotic relationship, particularly in the areas of phase identification and quantitative analysis. The goal is straightforward, to get more data into the hands of more analysts to help them get the right answer. " Tom Blanton, Executive Director ICDD.
"CCDC and ICDD have a common aim of collating, enhancing and making high-quality structural chemistry data available to scientists across the world. I am delighted that this collaboration helps extend our commitment to the FAIR data principles increasing the findability, accessibility, interoperability and reusability of this important dataset." Juergen Harter, CEO CCDC.
As discoveries and developments made using, or even exclusively by, informatics-based approaches continue to rise, this partnership could open further opportunities for innovative research in the ever-changing pharmaceutical and organic materials landscape.