Geometric model-based fitting algorithm for orientation-selective PELDOR data
Geometric model-based fitting algorithm for orientation-selective PELDOR data
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DOI：
10.1080/00268976.2014.960494
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发表时间：
2015-03-19
影响因子：
1.7
通讯作者：
Schiemann, Olav
中科院分区：
文献类型：
--
作者：
Abdullin, Dinar;Hagelueken, Gregor;Schiemann, Olav
脉冲电子-电子双共振（PELDOR 或 DEER）光谱经常用于确定生物大分子系统中自旋中心之间的距离。自旋对的相互取向被选择性激发的实验提供了所谓的取向选择性 PELDOR 数据。该数据的特征在于调制深度参数和偶极频率的方向依赖性。在数据分析中必须考虑这种依赖性，以便从实验时间轨迹中准确地提取距离分布。在这项工作中，讨论了此类数据分析的拟合算法。该方法在文献中的 PELDOR 数据集上进行了测试，并与之前的结果进行了比较。
Pulsed electron-electron double resonance (PELDOR or DEER) spectroscopy is frequently used to determine distances between spin centres in biomacromolecular systems. Experiments where mutual orientations of the spin pair are selectively excited provide the so-called orientation-selective PELDOR data. This data is characterised by the orientation dependence of the modulation depth parameter and of the dipolar frequencies. This dependence has to be taken into account in the data analysis in order to extract distance distributions accurately from the experimental time traces. In this work, a fitting algorithm for such data analysis is discussed. The approach is tested on PELDOR data-sets from the literature and is compared with the previous results.