Structure Determination by Computer‐based Spectrum Interpretation

Munk, Morton E.; Madison, Mark S.

doi:10.1002/0470845015.cca033m

Cited by 1 publication

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“…The reduction of the spectral properties of a compound of unknown structure to their structural implications is a central component in modern structure elucidation. Although experienced spectroscopists and chemists are skilled in the interpretation of spectral data, considerable effort in recent years has been devoted to the development of computer software to serve as a competent “stand-in” for these scientists. − The increasing demand in solving structure elucidation problems and the availability of large, information-rich libraries of spectral data served as powerful incentives for such efforts.…”

Section: Introductionmentioning

confidence: 99%

INFERCNMR: A ¹³C NMR Interpretive Library Search System

Penchev

Munk

2012

J. Chem. Inf. Model.

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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.

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