FIZ and the CCDC
March 27, 2017
Every now and then the tectonic plates shift a little and realign. That which had been stable for years is briefly shaken and a new shape clicks into place. For me today, here at the heart of structural chemistry, it feels a bit like one of those days. In a very good way, I should add!
The Cambridge Structural Database has been fundamental to structural chemistry since it first took shape in 1965. There were many conversations between interested groups, back in those early years of the database, about the chemistries that should, and should not, be included in the CSD and other similar resources. Where should they be curated? Where should the boundaries lie? A settled world took shape and stayed in place, give or take the occasional murmur, all through the decades to where we are today: all organic and metal-organic structures are in the CSD, under the care of the CCDC here in Cambridge; all inorganic equivalents are in the ICSD, expertly managed by FIZ Karlsruhe – Leibniz Institute for Information Infrastructure; and protein structures are collated by our friends in the wwPDB centres around the world. There are agreed and respected border zones, and we all work extremely well together, even sharing technologies.
We have all recognized, however, that those researchers and educators operating near or across those chemistry boundary zones had to make decisions about where to put and where to find data relevant to their work. Well, now we are acting to address this matter. Today the CCDC and FIZ Karlsruhe are proud to announce the start of a collaboration project which will help remove that uncertainty and make life better for all concerned.
Work has started on the creation of a single-point capability for deposition and access to data from across the CSD, the ICSD and their underlying CIF depots. One place to view and retrieve over one million chemical structures and their associated data and discoverable from multiple information resources.
As you might imagine, we are quite excited about this. As Professor Paul Raithby, Head of Inorganic Chemistry at Bath University and Chairman of the Board of Trustees of the CCDC put it, “As a researcher and educator at the boundary of these domains, I am particularly excited about the promise of this partnership, both for research and for education in several areas of chemistry, where I am sure it will lead to many insights which otherwise would have been missed. The CCDC’s considerable investment in new infrastructure to support data deposition and access has reduced the technology barriers to this project enormously, enabling a partnership which the structural chemistry community has long requested and which it sorely needs. We are very proud to be working with FIZ Karlsruhe to achieve this.”
Suzanna Ward, the manager of the CSD, and her counterparts at FIZ Karlsruhe, will be leading the project in the months ahead. You can read more about this new collaboration here and Suzanna will keep you up to date with developments as we roll forward. In the meantime, please drop me a line if you have any immediate thoughts on the project:
So there you have it. A new structural chemistry world shape has slotted into place, to everyone’s benefit.