http://www.cnr.it/ontology/cnr/individuo/prodotto/ID232490
Simulation of Magnetic Resonance Powder Line Shapes: A Quantitative Assessment (Articolo in rivista)
- Type
- Label
- Simulation of Magnetic Resonance Powder Line Shapes: A Quantitative Assessment (Articolo in rivista) (literal)
- Anno
- 1999-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1006/jmre.1999.1758 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Consiglio Nazionale delle Ricerche, Centro per lo Studio sulle Relazioni tra Struttura e Reattivita` Chimica, via C. Golgi 19, I-20133 Milano, Italy (literal)
- Titolo
- Simulation of Magnetic Resonance Powder Line Shapes: A Quantitative Assessment (literal)
- Abstract
- Simulation of magnetic resonance static powder spectra is performed
by a (possibly weighted) summation of single-crystal spectra
computed for different orientations of the external field with
respect to the principal axes of the magnetic interactions. The
many available methods differ in the choice of the integration
points (i.e., orientations) and weights, the set of which is called
spherical code. There is continuing interest in minimizing the
number of integration points necessary to a good simulation.
Neglecting the possible interpolation of transition frequencies and
intensities between integration points, we turn our attention to the
efficiency of spherical codes themselves. To this end, an unbiased
quantitative procedure to assess their efficiency in simulating
magnetic resonance static powder spectra is proposed. To achieve
an impartial judgement, the procedure has been designed by carefully
taking into consideration the following points: choice of exact
reference spectra; accurate definition of the merit figures; extended
range of number of integration points; orientation dependence of
the efficiency. The proposed procedure has been applied to an
inclusive set of 23 spherical codes. It was found that most codes
perform rather similarly. SPIRAL is the most efficient code,
whereas Monte Carlo and \"repulsive\" codes show the best rotational
invariance of the simulated lineshape with respect to the
orientation of the spherical code. (literal)
- Prodotto di
- Autore CNR
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