The Royal Society of Chemistry (RSC) and ChemZoo, a US-based software firm, are developing tools to help chemists label their own compounds with a standard computer-readable tag. The collaborative project, announced in December 2008, aims to help researchers share information on chemical structures and data for free online. It has been observed that the project may impact on closed subscription databases such as those offered by the American Chemical Society (ACS).
The standard way to represent chemical structures using a string of text, the International Chemical Identifier (InChI), was developed several years ago by chemistry's governing body, the International Union of Pure and Applied Chemistry (Iupac), together with the US government's National Institute of Standards and Technology (NIST). The idea was that InChI, which is generated by an algorithm from a chemical structure, would serve as a single public format for identifying structures and - if every molecule were tagged with its own InChI - a basis for sharing chemical information on the web.
Yet, despite its significance, the InChI system is still seen to be unused - or even unknown - by many chemists. According to ChemZoo representatives, tags are slowly becoming more mainstream. Wikipedia, among other commercial and public databases, is starting to use them, for instance.
In the hope of provoking more enthusiasm for the format, the RSC and ChemZoo are working to provide a free 'resolver' to turn any InChI into a shorter 25-letter code (the 'InChI key'). The code, also developed by Iupac and NIST, is seen to be friendlier to search engines.
There is disagreement over what impact the collaboration could have on current gold standards in managing chemical information, such as the ACS' subscription-only Chemical Abstracts Service (CAS). The ACS service allots compounds a CAS number and catalogues them using its own proprietary informatics platform. CAS holds some 40 million organic and inorganic substances in its registry - roughly double ChemSpider's existing database. While the database is projected to be authoritative and guarantees quality, the information is not openly accessible. ACS representatives have commented that the RSC/ChemZoo initiative is one of several activities focused on developing standards for communication of chemical information, which 'may prove useful to some sectors of the chemical enterprise'.
A beta form of the InchI resolver is expected to be on display in March, at the ACS' annual meeting in Salt Lake City, Utah. This prototype will enable scientists to search ChemSpider's collection of chemical structures and associated information, and to deposit their own structures there.
