SPROM – an efficient program for NMR/MRI simulations of inter- and intra-molecular multiple quantum coherences

Congbo Cai; Meijin Lin; Zhong Chen; Xi Chen; Shuhui Cai; Jianhui Zhong

doi:10.1016/j.crhy.2007.11.007

Physics/Atoms, molecules

SPROM – an efficient program for NMR/MRI simulations of inter- and intra-molecular multiple quantum coherences
[SPROM – Un programme performant pour les simulations RMN/IRM de cohérences quantiques multiples inter- et intra-moléculaires]

Présenté par : Jacques Villain

Congbo Cai ¹ ; Meijin Lin ¹ ; Zhong Chen ^1,² ; Xi Chen ¹ ; Shuhui Cai ¹ ; Jianhui Zhong ²

¹ Departments of Physics and Communications Engineering, State Key Laboratory of Physical Chemistry of Solid Surface, Xiamen University, Xiamen 361005, China
² Department of Radiology, University of Rochester, Rochester, NY 14642, USA

Comptes Rendus. Physique, Volume 9 (2008) no. 1, pp. 119-126.

Résumé
Abstract

Un progiciel a été développé pour simuler les spectres et les images de résonnance magnétique nucléaire. Combinant la matrice opérateur de produit et les équations de Bloch non-linéaires, le logiciel simule efficacement les effets classiques et quantiques, notamment le couplage scalaire, le couplage dipolaire, la diffusion translationnelle, le décalage chimique, l'amortissement radiatif, la relaxation transverse et la relaxation longitudinale. Un des aspects les plus originaux de ce logiciel est sa capacité à incorporer les effets de cohérences quantiques multiples inter- et intra-moléculaire dans les systèmes complexes de spins multiples couplés, ce qui est difficile avec les progiciels existants. Doté d'une interface graphique conviviale, lee logiciel, écrit en Visual C++, est facile d'utilisation.

A software package has been designed to simulate nuclear magnetic resonance spectra and images. Combining the product operator matrix with the non-linear Bloch equations, the software can efficiently simulate classical and quantum effects including scalar coupling, dipolar coupling, translational diffusion, chemical shift, radiation damping, transverse relaxation, and longitudinal relaxation. One of the most unique features of the software is its ability to incorporate effects of inter- and intra-molecular multiple quantum coherences in complex multiple-spin coupled systems, which are difficult with other existing software packages. The software, written in Visual C++, has a friendly graphical user interface and is easy to use.

Reçu le : 2007-04-14
Accepté le : 2007-11-06
Publié le : 2008-01-01

DOI : 10.1016/j.crhy.2007.11.007

Keywords: Simulation software, Product operator matrix, Nuclear magnetic resonance, Magnetic resonance imaging, Inter- and intra-molecular multiple-quantum coherences
Mot clés : Progiciel de simulation, Matrice opérateur de produit, Résonnance magnétique nucléaire, Imagerie de résonnance magnétique, Cohérences quantiques multiples inter- et intra-moléculaire

Affiliations des auteurs :

Congbo Cai ¹ ; Meijin Lin ¹ ; Zhong Chen ^{1, 2} ; Xi Chen ¹ ; Shuhui Cai ¹ ; Jianhui Zhong ²

¹ Departments of Physics and Communications Engineering, State Key Laboratory of Physical Chemistry of Solid Surface, Xiamen University, Xiamen 361005, China
² Department of Radiology, University of Rochester, Rochester, NY 14642, USA

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     author = {Congbo Cai and Meijin Lin and Zhong Chen and Xi Chen and Shuhui Cai and Jianhui Zhong},
     title = {SPROM {\textendash} an efficient program for {NMR/MRI} simulations of inter- and intra-molecular multiple quantum coherences},
     journal = {Comptes Rendus. Physique},
     pages = {119--126},
     publisher = {Elsevier},
     volume = {9},
     number = {1},
     year = {2008},
     doi = {10.1016/j.crhy.2007.11.007},
     language = {en},
}

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Congbo Cai; Meijin Lin; Zhong Chen; Xi Chen; Shuhui Cai; Jianhui Zhong. SPROM – an efficient program for NMR/MRI simulations of inter- and intra-molecular multiple quantum coherences. Comptes Rendus. Physique, Volume 9 (2008) no. 1, pp. 119-126. doi : 10.1016/j.crhy.2007.11.007. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2007.11.007/

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