000K  utf8
0100  1871026091
1100  $c2023
1500  eng
2050  urn:nbn:de:gbv:27-dbt-20231123-154518-009
3000  Wenk, Michael
4000  Development of a system for computer-assisted structure elucidation of small organic compounds  [Wenk, Michael]
4060  135 Seiten
4209  An unambiguous interpretation and evaluation of nuclear magnetic resonance (NMR) data for the elucidation of chemical structures can become a challenge for organic or natural product chemists. Systems for computer-assisted structure elucidation (CASE) address this problem. They aim to simplify the determination of unknown or known structures for the user as much as possible and reduce the error rate. Therefore, Sherlock, a freely accessible and open-source software for NMR-based computer-assisted structure determination providing the functionalities of a modern CASE system, was developed and is described in this dissertation.
4950  https://nbn-resolving.org/urn:nbn:de:gbv:27-dbt-20231123-154518-009$xR$3Volltext$534
4961  http://uri.gbv.de/document/gvk:ppn:1871026091
5051  540
5550  Computational chemistry
5550  Datenbank
5550  Fragmentierung
5550  Magnetische Kernresonanz
5550  Strukturaufklärung