Document Detail


INFERCNMR: A (13)C NMR Interpretive Library Search System.
MedLine Citation:
PMID:  22594518     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
INFERCNMR is an automated (13)C NMR spectrum interpretation aid for use either as a stand-alone program or as a component of a comprehensive, computer-based system for the characterization of chemical structure. The program is an interpretive library search which requires a database of assigned (13)C NMR spectra. An interpretive library search does not require overall structural similarity between an unknown and a library entry in order to retrieve a substructure common to both. Input consists of the chemical shift and one-bond proton-carbon multiplicity of each signal in the spectrum, and the molecular formula of the unknown. Program output is one or more substructures predicted to be present in the unknown, each of which is assigned an estimated prediction accuracy.
Authors:
Plamen N Penchev; Klaus-Peter Schulz; Morton E Munk
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-5-17
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  -     ISSN:  1549-960X     ISO Abbreviation:  -     Publication Date:  2012 May 
Date Detail:
Created Date:  2012-5-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Chemistry and Biochemistry, Arizona State University , Tempe, Arizona 85287, United States.
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