最优控制:从灵敏度改进到固体核磁共振脉冲序列设计。

IF 1.8 3区 化学 Q4 CHEMISTRY, PHYSICAL
Solid state nuclear magnetic resonance Pub Date : 2025-02-01 Epub Date: 2024-12-15 DOI:10.1016/j.ssnmr.2024.101984
Jan Blahut, Zdeněk Tošner
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引用次数: 0

摘要

利用最优控制理论,在多维固态核磁共振波谱的新实验方法上取得了令人兴奋的进展。这些结果反过来又引发了基于传统分析理论的新脉冲序列的发展。这篇趋势文章总结了导致这些进步的关键步骤。它还描述了结构生物学之外的最优控制的其他应用,并展望了固体材料核磁共振的类似进展。尽管在概念验证研究中证明了最优控制脉冲序列具有吸引人的特征,但它们的实验利用仍然很少,可能是由于实验工作者缺乏意识。我们希望这篇小综述有助于将最优控制方法推广到常规的实验工作流程中。此外,我们对数值优化如何在不久的将来总体上增强固态核磁共振的实验能力提供了个人看法,最优控制作为探索新可能性的先驱。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Optimal control: From sensitivity improvement to alternative pulse-sequence design in solid-state NMR.

Exciting developments in new experimental methods for multidimensional solid-state NMR spectroscopy have recently been achieved using optimal-control theory. These results, in turn, have triggered the development of new pulse sequences based on traditional analytical theories. This trend article summarises the key steps leading to these advancements. It also describes additional applications of optimal control beyond structural biology and envisions similar progress in the NMR of solid materials. Despite attractive features of optimal-control pulse sequences demonstrated in the proof-of-concept studies, their experimental utilization remains sparse, probably due to the lack of awareness among experimentalists. We hope this mini-review helps to spread optimal-control methods into routine experimental workflows. Furthermore, we offer a personal outlook on how numerical optimisations could in general enhance the experimental capabilities of solid-state NMR in the near future, with optimal control serving as a pioneer exploring new possibilities.

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来源期刊
CiteScore
5.30
自引率
9.40%
发文量
42
审稿时长
72 days
期刊介绍: The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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