Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

The structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions. A set of forty-five compounds was selected in order to illustrate the new possibilities offered to organic chemists by Sherlock for improving the reliability and traceability of structure elucidation results.

Automated summary

The publication introduces Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software that allows the structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D NMR data analysis. Sherlock offers a versatile graphical user interface for spectral peak picking, addition of structure constraints, structure generation, ranking, and display of solutions, thus improving the reliability and traceability of structure elucidation results for organic chemists.