Journal article
Automated selection of models for the simulation of carbon-13 nuclear magnetic resonance spectra
Analytical chemistry (Washington), Vol.56(13), pp.2314-2319
11/01/1984
DOI: 10.1021/ac00277a012
Abstract
Carbon-13 NMR chemical shift models are evaluated for their suitability for performing specific spectrum simulations. A computational procedure is described that allows an automated determination to be made regarding the suitability of a given model for any given simulation. A statistical basis for the computations allows a quantitative measure of confidence to be assigned to each simulation. The methodology is evaluated by the use of a library of 15 chemical shift models and a set of 25 test carbon whose simulated chemical shifts are desired. Tests are performed to evaluate the ability of the methodology to spot Improper simulations, as well as the ability to choose the correct model from a group of highly similar models. © 1984, American Chemical Society. All rights reserved.
Details
- Title: Subtitle
- Automated selection of models for the simulation of carbon-13 nuclear magnetic resonance spectra
- Creators
- Gary W SmallTerry R StouchPeter C Jurs
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.56(13), pp.2314-2319
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00277a012
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 11/01/1984
- Academic Unit
- Chemistry
- Record Identifier
- 9984216608002771
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