基于单自旋矢量和精确有效哈密顿理论的磁共振实验系统设计的精确分析与展望

IF 2.624
Anders B. Nielsen, Niels Chr. Nielsen
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引用次数: 0

摘要

为了从根本上理解和设计基于哈密顿量的先进磁共振实验,我们描述了高度收敛和精确有效的哈密顿方法,以减轻当前不太精确的方法的重要缺陷。这包括单自旋矢量有效哈密顿理论(SSV-EHT)在射频和化学位移偏移的相互作用框架中的一阶,以及精确有效哈密顿理论(EEHT)是一种不依赖于相互作用框架变换的平均哈密顿理论的精确方法。将这些方法结合在一起,我们提出了工具来分析需要考虑哈密顿量(例如,偏移量)的大型静态分量的具有挑战性的实验,同时节省射频辐照功率。演示了这两个互补的工具如何为高级核磁共振实验的详细有效哈密顿量提供重要的新见解,并指出这些方法绝不仅限于核磁共振。这在液态核磁共振的各向同性混合和固态核磁共振的偶极重耦合中得到了证明,其中对有效哈密顿量中双线性双自旋和线性单自旋项之间微妙相互作用的洞察可能会增加对宽带激发和重耦合共振形成的决定因素的理解。此外,我们证明了如何将简单的产物单自旋有效哈密顿子用作多自旋有效哈密顿子的发生器,尽管这是大型多自旋系统的密度算符计算的新方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Accurate analysis and perspectives for systematic design of magnetic resonance experiments using single-spin vector and exact effective Hamiltonian theory

Aimed at fundamental understanding and design of advanced magnetic resonance experiments on basis of Hamiltonians, we describe highly convergent and exact effective Hamiltonian methods which alleviate important deficits of current less accurate methods. This involves single-spin vector effective Hamiltonian theory (SSV-EHT) to first order in the interaction frame of rf and chemical shift offsets as well as exact effective Hamiltonian theory (EEHT) being an exact approach to average Hamiltonian theory not relying on interaction frame transformations. Bringing these methods together, we present tools to analyze challenging experiments in need of considering large static components in Hamiltonian (e.g., offsets) while economizing with radiofrequency irradiation power. It is demonstrated how the two complementary tools may provide important new insight into the detailed effective Hamiltonians of advanced NMR experiments, noting that the methods are by no means restricted to NMR. This is demonstrated for isotropic mixing in liquid-state NMR and dipolar recoupling in solid-state NMR where insight into the delicate interplay between bilinear two-spin and linear single-spin terms in the effective Hamiltonian may increase understanding of determinants for broadband excitation and the formation of recoupling resonances. Furthermore, we demonstrate how simple products single-spin effective Hamiltonians may be used as generators of multiple-spin effective Hamiltonians and though this a new approach to density operator calculations for large multiple-spin systems.

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CiteScore
1.90
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