1992
DOI: 10.1021/ci00008a003
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Database retrieval techniques for carbon-13 nuclear magnetic resonance spectrum simulation

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Cited by 6 publications
(6 citation statements)
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References 8 publications
(10 reference statements)
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“…A geometrical approach has been studied in the past in which the atoms contributing to a particular e i are those which fall in a particular concentric radial shell centered about the carbon atom of interest. 48 Three-dimensional coordinates for the structures in the library and test sets were computed by use of molecular mechanics calculations in order to test this approach. However, this method did not offer significant improvements over the topological approach for the more global test set used in this study and was therefore not investigated further.…”
Section: Resultsmentioning
confidence: 99%
“…A geometrical approach has been studied in the past in which the atoms contributing to a particular e i are those which fall in a particular concentric radial shell centered about the carbon atom of interest. 48 Three-dimensional coordinates for the structures in the library and test sets were computed by use of molecular mechanics calculations in order to test this approach. However, this method did not offer significant improvements over the topological approach for the more global test set used in this study and was therefore not investigated further.…”
Section: Resultsmentioning
confidence: 99%
“…The algorithm used in this work was developed by Small and Jurs 18 and has been used previously to implement chemical shift retrievals. 15 In this scheme, the environment of carbon atom a is represented as an n+1 dimensional vector of the form where the first dimension, e 0 , characterizes atom a, the second dimension, e 1 , describes the influence of atoms one bond removed from atom a on its chemical shift, and each successive dimension describes the collective influence of the atoms one bond further from atom a on the chemical shift of that atom. Experimental chemical shifts of small molecules were used to define a set of parameters for use in computing the elements of e a .…”
Section: Resultsmentioning
confidence: 99%
“…The purpose of this scheme is to represent the chemical environment of carbon atoms in a manner that relates to the chemical shift and in a way that facilitates quantitative comparisons between environments. The algorithm used in this work was developed by Small and Jurs and has been used previously to implement chemical shift retrievals . In this scheme, the environment of carbon atom a is represented as an n+1 dimensional vector of the form where the first dimension, e 0 , characterizes atom a , the second dimension, e 1 , describes the influence of atoms one bond removed from atom a on its chemical shift, and each successive dimension describes the collective influence of the atoms one bond further from atom a on the chemical shift of that atom.…”
Section: Resultsmentioning
confidence: 99%
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