Structure elucidation for natural product compounds is assisted by making similarity comparisons between the uncharacterized experimental 13C NMR spectrum with relevant databases of estimated spectra. Databases of estimated spectra are deduced from a small set of assigned structures using HOSE codes
Fast searching for identical 13C NMR spectra via inverted files
✍ Scribed by W. Bremser; H. Wagner; B. Franke
- Book ID
- 102952252
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 832 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Inverted files of spectral features should be employed when searching for identical or similar spectra. The efficiency of interescting the entries for chemical shifts with a small deviation is very high for larger molecules and incomplete spectra. A novel spectral code describing the spectral appearance in hierarchical order (SAHO) facilitates the search for complete spectra with a relatively high tolerance of the chemical shifts. A vailable information on the chemical composition of the molecule, as well as the incusion of SFOR‐multiplicities, will further narrow down the number of suitable reference compounds.
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