Development of a system for computer-assisted structure elucidation of small organic compounds

An unambiguous interpretation and evaluation of nuclear magnetic resonance (NMR) data for the elucidation of chemical structures can become a challenge for organic or natural product chemists. Systems for computer-assisted structure elucidation (CASE) address this problem. They aim to simplify the determination of unknown or known structures for the user as much as possible and reduce the error rate. Therefore, Sherlock, a freely accessible and open-source software for NMR-based computer-assisted structure determination providing the functionalities of a modern CASE system, was developed and is described in this dissertation.