Journal article
Interactive computer system for the simulation of carbon-13 nuclear magnetic resonance spectra
Analytical chemistry (Washington), Vol.55(7), pp.1121-1127
06/01/1983
DOI: 10.1021/ac00258a033
Abstract
An interactive computer system for the simulation of carbon-13 NMR spectra Is described. This system provides unique capabilities for developing and storing linear models relating observed chemical shifts to calculated structural descriptors. Once developed, these models can be used to predict unknown spectra. The entire simulation procedure is computer based, thus allowing the calculation of both simple and sophisticated descriptors. For the first time, both electronic and geometrical structural features can be encoded and Included in the models. This significantly increases the number of chemical systems that can be studied by using this methodology. The organization and specific capabilities of the simulation system are described In this paper. In the following paper, an example study that uses the system is presented.
Details
- Title: Subtitle
- Interactive computer system for the simulation of carbon-13 nuclear magnetic resonance spectra
- Creators
- Gary W SmallPeter C Jurs
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.55(7), pp.1121-1127
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00258a033
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 06/01/1983
- Academic Unit
- Chemistry
- Record Identifier
- 9984216725002771
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