应用于不稳定非均匀磁场中磁共振实验的相干路径的现代化观点
A Modernized View of Coherence Pathways Applied to Magnetic Resonance Experiments in Unstable, Inhomogeneous Fields
摘要：
近几十年来，在较低频率和非均匀和/或时变场中进行实验的价值已经增长。例如，对水化动力学的纳米级非均匀性的兴趣需要在低场部署Overhauser动态核极化（ODNP）的日益复杂和自动化的测量。这些方法的发展带来了各种挑战，促使我们开发一种标准化的替代方案，以获取和分析绝大多数当代核磁共振（NMR）研究所采用的相干路径信息的传统模式。具体而言，在经过良好测试的稳定NMR系统上，在高度优化的均匀磁场中运行经过良好测试的脉冲序列，传统的硬件和软件通过平均和丢弃3/4到127/128之间的数字化数据来快速隔离有意义的数据子集。相比之下，在开源库功能的最新进展的推动下，这里实现的域彩色相干转移（DCCT）模式建立在沿脉冲相位周期域的傅立叶变换的长期存在的概念上，以实现数据可视化，更充分地反映这些NMR实验背后的丰富物理学。除了讨论一般DCCT方案和相关绘图方法的概述和实现之外，本文还介绍了一系列算法，这些算法提供了鲁棒的定相，避免了基线失真，并且能够通过信号平均相关对齐在背景噪声中实现相对较弱的信号。可视化原始数据的方法，以及它们所指导的处理例程的开发，应该直接应用于或容易地扩展到面临类似挑战的其他技术。
英文摘要：
Over recent decades, the value of conducting experiments at lower frequencies and in inhomogeneous and/or time-variable fields has grown. For example, an interest in the nanoscale heterogeneities of hydration dynamics demands increasingly sophisticated and automated measurements deploying Overhauser Dynamic Nuclear Polarization (ODNP) at low field. The development of these methods poses various challenges that drove us to develop a standardized alternative to the traditional schema for acquiring and analyzing coherence pathway information employed by the overwhelming majority of contemporary Nuclear Magnetic Resonance (NMR) research. Specifically, on well-tested, stable NMR systems running well-tested pulse sequences in highly optimized, homogeneous magnetic fields, traditional hardware and software quickly isolate a meaningful subset of data by averaging and discarding between 3/4 and 127/128 of the digitized data. In contrast, spurred by recent advances in the capabilities of open-source libraries, the domain colored coherence transfer (DCCT) schema implemented here builds on the long-extant concept of Fourier transformation along the pulse phase cycle domain to enable data visualization that more fully reflects the rich physics underlying these NMR experiments. In addition to discussing the outline and implementation of the general DCCT schema and associated plotting methods, this manuscript presents a collection of algorithms that provide robust phasing, avoidance of baseline distortion, and the ability to realize relatively weak signals amidst background noise through signal-averaged correlation alignment. The methods for visualizing the raw data, together with the processing routines whose development they guide should apply directly to or extend easily to other techniques facing similar challenges.
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