PDSFit: PDS data analysis in the presence of orientation selectivity, g-anisotropy, and exchange coupling

IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Dinar Abdullin, Pablo Rauh Corro, Tobias Hett, Olav Schiemann
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Abstract

Pulsed dipolar electron paramagnetic resonance spectroscopy (PDS), encompassing techniques such as pulsed electron–electron double resonance (PELDOR or DEER) and relaxation-induced dipolar modulation enhancement (RIDME), is a valuable method in structural biology and materials science for obtaining nanometer-scale distance distributions between electron spin centers. An important aspect of PDS is the extraction of distance distributions from the measured time traces. Most software used for this PDS data analysis relies on simplifying assumptions, such as assuming isotropic g-factors of ~2 and neglecting orientation selectivity and exchange coupling. Here, the program PDSFit is introduced, which enables the analysis of PELDOR and RIDME time traces with or without orientation selectivity. It can be applied to spin systems consisting of up to two spin centers with anisotropic g-factors and to spin systems with exchange coupling. It employs a model-based fitting of the time traces using parametrized distance and angular distributions, and parametrized PDS background functions. The fitting procedure is followed by an error analysis for the optimized parameters of the distributions and backgrounds. Using five different experimental data sets published previously, the performance of PDSFit is tested and found to provide reliable solutions.

Abstract Image

Abstract Image

PDSFit:存在取向选择性、g-各向异性和交换耦合时的 PDS 数据分析
脉冲双极性电子顺磁共振波谱(PDS)包括脉冲电子-电子双共振(PELDOR 或 DEER)和弛豫诱导双极性调制增强(RIDME)等技术,是结构生物学和材料科学领域获取电子自旋中心之间纳米级距离分布的重要方法。PDS 的一个重要方面是从测量的时间轨迹中提取距离分布。大多数用于 PDS 数据分析的软件都依赖于简化假设,例如假设各向同性的 g 因子为 ~2 并忽略取向选择性和交换耦合。这里介绍的是 PDSFit 程序,它可以分析具有或不具有取向选择性的 PELDOR 和 RIDME 时间轨迹。该程序可应用于最多由两个具有各向异性 g 因子的自旋中心组成的自旋系统以及具有交换耦合的自旋系统。它使用参数化的距离和角度分布以及参数化的 PDS 背景函数对时间轨迹进行基于模型的拟合。拟合过程之后,对分布和背景的优化参数进行误差分析。利用之前发布的五个不同的实验数据集,对 PDSFit 的性能进行了测试,发现它能提供可靠的解决方案。
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来源期刊
CiteScore
4.70
自引率
10.00%
发文量
99
审稿时长
1 months
期刊介绍: MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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