An NMR Database for Organic and Organometallic Compounds

Databases of organic compounds are rooted in chemical formats, typically modeling chemical structures as simple graphical representations, which are easily readable by both humans and machines. This information can be handled by software and standards that have emerged in chemistry over decades and are well established. The present communication proposes that the extension of databases to encompass organometallic compounds, with coordination bonds, can be accomplished seamlessly with minor modifications, without compromising the utility of the database functionalities. Using a database for nuclear magnetic resonance (NMR) data, we demonstrate that this enables treating the organometallic compounds with the same algorithms as the organic compounds.