ArticleMolecules (Basel, Switzerland)2025
An NMR Database for Organic and Organometallic Compounds.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
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.
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