Optimized prediction of 13C NMR spectra using increments

✍ Scribed by Lingran Chen; Wolfgang Robien

• Book ID: 102985329
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 524 KB
• Volume: 272
• Category: Article
• ISSN: 0003-2670
• DOI: 10.1016/0003-2670(93)80583-7

✦ Synopsis

A novel approach for the predlctlon of the 13C NMR spectrum of a given structure using a new algonthm of Increment cdculatlon [optlmlzed predlctlon of spectra usmg Increments (OPSI)] 1s presented The algorithm IS based on substructure search strateues starting from the parent nng system and takmg mto account all possible combmatlons of partial structures to generate the gwen target structure This scheme allows the predIctIon of the 13C NMR spectrum of any polysubstltuted ring system without predefined parameter tables or already prepared substructure/subspectrum files usmg always the complete mformatlon content of a large database Stereochemical influences are automatically detected and used for the calculation, furthermore, expectation ranges and standard devlatlons for each shift value can be obtamed