The Status of the IUPAC InChI Chemical Structure Standard

Boucher, R.; Heller, S.; McNaught, A.
Chem Int 39 (3) 47–47 (2017).
InChI Overview Published: (May/2017)

For almost 100 years, IUPAC has been well known around the world for its efforts in standardizing nomenclature in chemistry. At the start of the present century, it became clear to all involved in chemical structure representation work that, with the extensive use of computers and electronic information in all aspects of chemistry and related sciences, an IUPAC standard was necessary. From this critical need, the IUPAC International Chemical Identifier—InChI—project was launched in cooperation with the US standards agency NIST. The result of this effort has been the development, maintenance, and expansion of capabilities of the open source nonproprietary International Chemical Identifier (InChI), first by NIST and now by the InChI Trust, a not-for-profit UK charity. Over 100 chemical information specialists and computational chemists volunteer to test the software before a public release; this optimal quality control by a world-wide user community has led to improvements to and releases of the software with very few problems. The reliance on input from many volunteers enables the project staff to be restricted to two part-time contractors, a project director and a programmer, thus minimizing the running costs of the Trust.

This brief discussion of InChI will highlight ongoing efforts to strengthen and extend this standard for chemical structures and its hashed form, the InChIKey. Information standards are critical to enable effective and efficient communication of scientific content. Validation and reproducibility of research results are critical to advances in science. Without a chemical structure standard, it was becoming impossible to find and share all the reported results needed for a particular purpose. The costs of experiments are ever increasing, hence the need for increased efficiency in labs around the world. Open Access, Open Data, and Open Standards are areas that are expanding rapidly and are facilitating faster and more effective research discovery. However, before you can share data about a chemical, you need to find where the information has been made available on the Internet. Collaborative, interoperable, and global dissemination standards are essential in a more networked world.