Chemical Database Service Blog

I’m pleased to report that access to the DETHERM database from the Dechema is now available.

We have also added access to the free Chemicalize prediction service from ChemAxon, also available from the Service home page

Today, January 2nd, the National Chemical Database Service went live. What we deliver will, we hope, be a good first step to the development of the new Chemical Database Service that the Royal Society of Chemistry will be hosting for the next five years. This first release will provide access to a series of databases and services commonly utilized by the UK academic community. A number of these have been accessible previously through earlier variants of the CDS but new resources are already available through the new release and this will be expanded moving forward. What we deliver today will have been assembled in just a few short weeks with the holiday season in the middle as a potential disruptor. Next up is the inclusion of other database resources that we were not able to squeeze in at the end of the year.

From this point forward we get to architect the system we intend to deliver to the community for the next five years. For clarity we should declare that the CDS that we are rolling out is not simply a matter of continuing the previous incarnation. What we will deliver will start with providing access to a series of commercial databases and services but will include development of a repository capability allowing chemists to host their data, under embargo if necessary. It will allow sharing of data between individuals, groups and institutions. It will embrace the data policies of EPSRC as a funding body and evolve as they and community practice change with time. We are at a time when the expectations regarding accessibility to data are changing and we will support the needs alongside the community. We can imagine that new data may become the basis of structure-activity relationship building, that new algorithms can be derived and existing algorithms be tweaked, all to deliver more tools, capabilities and value. We envisage a time when the investments made in the generation and analysis of chemistry data across the United Kingdom can benefit not only the UK but the entire scientific domain of chemistry, giving even greater recognition to the contributions of British Chemists.

What the CDS service will look like in five years is tough to define in detail. Technologies, expectations and levels of community engagement will surely change. In any case we believe we will break new ground to ultimately provide a revolutionary chemical database service to enable and support chemists in the UK. We expect a long and exciting journey and encourage your feedback, participation and engagement, not only as users but as contributors!

For now please find below a general introduction to the new service and some of our hopes for the future.

We aim to go live with the first set of CDS database services mid-morning on Wednesday 2nd January – just need to check first thing that everything works as it should. I’ll update here and @cds_rsc when it’s up and working.

The Royal Society of Chemistry is honoured to have been selected by the EPSRC and their community review panel, to develop and host the National Chemical Database Service (CDS) for the next five years. As of January 2nd 2013 we will assume responsibility to deliver the CDS (at http://cds.rsc.org) and will roll out our initial system for the community.
Our vision for the CDS blends the requirements listed in the original tender to deliver access to a series of commercial databases and prediction services, with our own vision of delivering a public repository for chemistry related data for the UK academic community. At a time when funding agencies are encouraging publication under Open Access, and there is an increasing drive towards research data preservation and providing access to Open Data, we believe that a national chemical database service should provide its user community a repository for them to store their data. We understand that this may include considerations regarding embargoes and for users to select appropriate licensing for their data. This is also likely to include consideration of the needs of Open Notebook Scientists and of publicly accessible electronic notebooks.

Our intention is to allow the repository to host data including chemicals, syntheses, property data, analytical data and various other types of chemistry related data. The details of this will be scoped out with the user-community, prioritized and delivered to the best of our abilities during the lifetime of the tender. With storage of structured data comes the ability to generate models, to deliver reference data as the community contributes to its validation, and to integrate and disseminate the data, as allowed by both licensing and technology, to a growing internet of the chemical sciences. Providing access to these data via semantic web technologies will be enabled using our experiences participating in other projects such as Open PHACTS

As a professional society with over 47,000 members, as a scientific publisher, and as the host of one of our domain’s most popular online chemistry resources (ChemSpider), we believe that we are ideally placed to engage the UK chemistry community in the design of a CDS to deliver to their present needs, and to those that will develop in the coming years. We acknowledge that the CDS has been of great value to its users but also believe that development of a new service, retaining access to core commercial, will offer greater opportunities to chemical scientists in all subdisciplines who will benefit from fresh innovation. We realize that the path ahead is likely to be challenging and demanding, in terms of technology and prioritization for a diverse community of chemistry skills and needs. We are committed to making a difference. We are focused on delivering great benefits to our users and a maximum return on investment for EPSRC and the taxpayers, many of which will be users of the service. We believe that a servant leadership role is an imperative for the project. While we have the skills and experience to lead this project according to our vision, the CDS  will evolve to serve the needs of its users and we will work alongside our community of users to ensure that we deliv according to prioritized expectations.

At rollout the CDS will offer access to a series of commercial databases presently listed as the ACD/I-Lab offering, the Cambridge Structural Database and access to the Accelrys Available Chemicals Directory. We are also  working very hard over the holiday season to include a number of additional services to the three listed above, including the ICSD. We will keep this blog updated with news as we progress and we invite you to follow our Twitter account (@cds_rsc). Further details will be included in an FAQ page, as well as initially on the CDS homepage at http://cds.rsc.org.

This blog will be one of the primary conduits of communication. We welcome you to engage with us, work with us, use the service and be both a beneficiary and a driver towards what we hope will become the world class example of a national chemical database service.