Stern Quentin, Sheberstov Kirill
Univ Lyon, ENS Lyon, UCBL, CNRS, CRMN UMR 5082, 69100, VILLEURBANNE, France.
Laboratoire des biomolécules (LBM), Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
Magn Reson (Gott). 2023 Apr 11;4(1):87-109. doi: 10.5194/mr-4-87-2023. eCollection 2023.
Simulating NMR experiments may appear mysterious and even daunting for those who are new to the field. Yet, broken down into pieces, the process may turn out to be easier than expected. Quite the opposite, it is in fact a powerful and playful means to get insights into the spin dynamics of NMR experiments. In this tutorial paper, we show step by step how some NMR experiments can be simulated, assuming as little prior knowledge from the reader as possible. We focus on the case of NMR at zero and ultralow fields, an emerging modality of NMR in which the spin dynamics are dominated by spin-spin interactions rather than spin-field interactions, as is usually the case with conventional high-field NMR. We first show how to simulate spectra numerically. In a second step, we detail an approach to construct an eigenbasis for systems of spin- nuclei at zero field. We then use it to interpret the numerical simulations.
对于刚接触该领域的人来说，模拟核磁共振（NMR）实验可能显得神秘甚至令人生畏。然而，将其分解成各个部分后，这个过程可能比预期的要容易。恰恰相反，它实际上是一种强大且有趣的方法，可用于深入了解NMR实验的自旋动力学。在本教程论文中，我们将逐步展示如何模拟一些NMR实验，尽量假设读者几乎没有先验知识。我们专注于零场和超低场NMR的情况，这是一种新兴的NMR模式，其中自旋动力学由自旋 - 自旋相互作用主导，而不像传统高场NMR那样由自旋 - 场相互作用主导。我们首先展示如何通过数值方法模拟光谱。第二步，我们详细介绍一种为零场自旋核系统构建本征基的方法。然后我们用它来解释数值模拟结果。
