𝔖 Bobbio Scriptorium
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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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Using similarity searches over databases
✍ Athanasios Tsipouras; John Ondeyka; Claude Dufresne; Seok Lee; Gino Salituro; Na 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 998 KB

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