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Toward a generalized algorithm for the automated analysis of complex anisotropic NMR spectra

Toward a generalized algorithm for the automated analysis of complex anisotropic NMR spectra
Toward a generalized algorithm for the automated analysis of complex anisotropic NMR spectra
An existing algorithm, founded on the works of Stephenson and Binsch, for the automatic analysis of isotropic or simple anisotropic NMR spectra has been improved to treat very complex NMR spectra of molecules dissolved in nematic solvents. The main options added to the original algorithm are a wider choice of smoothing functions; the use of the principal component regression method; and the possibility of selecting molecular coordinates, order parameters, and spectral parameters as variables of the problem. By means of these new options, it has been possible to analyze automatically NMR spectra (even depending on 27 spectral parameters) of 16 molecules in an anisotropic environment. Details of each case are discussed.
1
Castiglione, F.
60b8b50f-41b0-4c64-99c5-d553edcea838
Carravetta, Marina
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Celebre, G.
75851a36-1291-4c3c-bea7-b1442d0016b0
Longeri, M.
39ff086e-7606-4a08-9296-1528644fdef5
Castiglione, F.
60b8b50f-41b0-4c64-99c5-d553edcea838
Carravetta, Marina
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Celebre, G.
75851a36-1291-4c3c-bea7-b1442d0016b0
Longeri, M.
39ff086e-7606-4a08-9296-1528644fdef5

Castiglione, F., Carravetta, Marina, Celebre, G. and Longeri, M. (1998) Toward a generalized algorithm for the automated analysis of complex anisotropic NMR spectra. Journal of Magnetic Resonance, 132 (1), 1.

Record type: Article

Abstract

An existing algorithm, founded on the works of Stephenson and Binsch, for the automatic analysis of isotropic or simple anisotropic NMR spectra has been improved to treat very complex NMR spectra of molecules dissolved in nematic solvents. The main options added to the original algorithm are a wider choice of smoothing functions; the use of the principal component regression method; and the possibility of selecting molecular coordinates, order parameters, and spectral parameters as variables of the problem. By means of these new options, it has been possible to analyze automatically NMR spectra (even depending on 27 spectral parameters) of 16 molecules in an anisotropic environment. Details of each case are discussed.

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Published date: 1998

Identifiers

Local EPrints ID: 145305
URI: https://eprints.soton.ac.uk/id/eprint/145305
PURE UUID: 531af891-ff22-43e5-8380-3c3044a8e217
ORCID for Marina Carravetta: ORCID iD orcid.org/0000-0002-6296-2104

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Date deposited: 21 Jul 2010 09:22
Last modified: 14 Jul 2018 00:34

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