Effects of jump dynamics on solid state nuclear magnetic resonance line shapes and spin relaxation times. 2009

Robert L Vold, and Gina L Hoatson
Department of Applied Science, The College of William and Mary, Small Hall Rm 316A, Campus Drive, Williamsburg, VA 23187-8795, USA. rlvold@wm.edu

This paper describes EXPRESS (EXchange Program for RElaxing Spin Systems), a computer program that simulates the effects of Markovian jump dynamics for a wide variety of solid state nuclear magnetic resonance experiments. A graphical interface is described that facilitates the definition of rotational jumps around non-commuting axes that may occur at arbitrary, different rates. Solid state deuteron NMR is widely used to investigate such processes, and EXPRESS allows simulations of deuteron quadrupole echo and magic angle spinning line (MAS) shapes, as well as partially relaxed line shapes for measurements of anisotropic relaxation of Zeeman and quadrupolar order. Facilities are included for chemical shift tensors (at user-defined orientations relative to the quadrupole coupling tensors), so that EXPRESS is potentially useful for studies of paramagnetic systems where these interactions are of comparable magnitude. Many of the same techniques used for deuterons can be extended to half-integer quadrupolar nuclei. The same interface that specifies rotational "sites" for deuteron NMR studies is usable in EXPRESS to simulate static line shapes, MAS line shapes, and multiple pulse Carr-Purcell-Meiboom-Gill (CPMG) line shapes for the central transition of high spin quadrupoles with second order quadrupole coupling and chemical shift anisotropy. Representative simulations are displayed that show effects of slow libration on deuteron quadrupole echo line shapes and relaxation time anisotropies. EXPRESS is also used to investigate fundamental differences in the mechanism of echo formation in deuteron MAS and quadrupole CPMG experiments, and to illustrate significant differences between these techniques in the context of high spin quadrupolar nuclei. The program is modular and platform-independent, with facilities for users to add routines for experiments not yet envisioned.

UI MeSH Term Description Entries
D008390 Markov Chains A stochastic process such that the conditional probability distribution for a state at any future instant, given the present state, is unaffected by any additional knowledge of the past history of the system. Markov Process,Markov Chain,Chain, Markov,Chains, Markov,Markov Processes,Process, Markov,Processes, Markov
D009682 Magnetic Resonance Spectroscopy Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING). In Vivo NMR Spectroscopy,MR Spectroscopy,Magnetic Resonance,NMR Spectroscopy,NMR Spectroscopy, In Vivo,Nuclear Magnetic Resonance,Spectroscopy, Magnetic Resonance,Spectroscopy, NMR,Spectroscopy, Nuclear Magnetic Resonance,Magnetic Resonance Spectroscopies,Magnetic Resonance, Nuclear,NMR Spectroscopies,Resonance Spectroscopy, Magnetic,Resonance, Magnetic,Resonance, Nuclear Magnetic,Spectroscopies, NMR,Spectroscopy, MR
D003627 Data Interpretation, Statistical Application of statistical procedures to analyze specific observed or assumed facts from a particular study. Data Analysis, Statistical,Data Interpretations, Statistical,Interpretation, Statistical Data,Statistical Data Analysis,Statistical Data Interpretation,Analyses, Statistical Data,Analysis, Statistical Data,Data Analyses, Statistical,Interpretations, Statistical Data,Statistical Data Analyses,Statistical Data Interpretations
D003903 Deuterium The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. Deuterons,Hydrogen-2,Hydrogen 2
D004578 Electron Spin Resonance Spectroscopy A technique applicable to the wide variety of substances which exhibit paramagnetism because of the magnetic moments of unpaired electrons. The spectra are useful for detection and identification, for determination of electron structure, for study of interactions between molecules, and for measurement of nuclear spins and moments. (From McGraw-Hill Encyclopedia of Science and Technology, 7th edition) Electron nuclear double resonance (ENDOR) spectroscopy is a variant of the technique which can give enhanced resolution. Electron spin resonance analysis can now be used in vivo, including imaging applications such as MAGNETIC RESONANCE IMAGING. ENDOR,Electron Nuclear Double Resonance,Electron Paramagnetic Resonance,Paramagnetic Resonance,Electron Spin Resonance,Paramagnetic Resonance, Electron,Resonance, Electron Paramagnetic,Resonance, Electron Spin,Resonance, Paramagnetic
D000465 Algorithms A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task. Algorithm
D012984 Software Sequential operating programs and data which instruct the functioning of a digital computer. Computer Programs,Computer Software,Open Source Software,Software Engineering,Software Tools,Computer Applications Software,Computer Programs and Programming,Computer Software Applications,Application, Computer Software,Applications Software, Computer,Applications Softwares, Computer,Applications, Computer Software,Computer Applications Softwares,Computer Program,Computer Software Application,Engineering, Software,Open Source Softwares,Program, Computer,Programs, Computer,Software Application, Computer,Software Applications, Computer,Software Tool,Software, Computer,Software, Computer Applications,Software, Open Source,Softwares, Computer Applications,Softwares, Open Source,Source Software, Open,Source Softwares, Open,Tool, Software,Tools, Software
D013113 Spin Labels Molecules which contain an atom or a group of atoms exhibiting an unpaired electron spin that can be detected by electron spin resonance spectroscopy and can be bonded to another molecule. (McGraw-Hill Dictionary of Chemical and Technical Terms, 4th ed) Spin Label,Label, Spin,Labels, Spin
D016880 Anisotropy A physical property showing different values in relation to the direction in or along which the measurement is made. The physical property may be with regard to thermal or electric conductivity or light refraction. In crystallography, it describes crystals whose index of refraction varies with the direction of the incident light. It is also called acolotropy and colotropy. The opposite of anisotropy is isotropy wherein the same values characterize the object when measured along axes in all directions. Anisotropies

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