Pseudo Field Modulation in EPR Spectroscopy
Pseudo Field Modulation in EPR Spectroscopy
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DOI：
10.1007/bf03166028
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发表时间：
1990-12-01
影响因子：
1
通讯作者：
Antholine, W. E.
中科院分区：
文献类型：
--
作者：
Hyde, J. S.;Pasenkiewicz-Gierula, M.;Antholine, W. E.
本文提出了一种计算机模拟实验EPR谱的方法，如果施加附加场调制，然后在调制频率或其一次谐波处进行最终的相敏检测，则会发生这种影响。这种被称为伪调制的算法对数字化的频谱进行转换，并对噪声进行滤波。如果需要二次谐谱以使曲率的细微变化更加明显，则表明获得实验二次谐谱总是更可取的。信号是相同的，但由于伪调制算法的滤波特性，噪声更低。为了更准确地模拟实验信号，必须先对模拟光谱进行伪调制，然后再将模型与数据进行拟合。由于各种谐波对自旋哈密顿量中的输入参数具有不同的敏感性，因此这种拟合不仅应该包括一次谐波，还应该包括更高的谐波。介绍了伪调制法在蓝铜蛋白天青的EPR谱中的应用。
This paper develops methodology for computer simulation of the effect on an experimental EPR spectrum that would occur if an additional field modulation were applied followed by eventual phase sensitive detection at the modulation frequency or at one its harmonics. The algorithm which is called pseudomodulation, transforms the digitized spectrum and also filters the noise. If a second harmonic spectrum is desired in order to make subtle changes in curvature more apparent, it is shown that it is always preferable to obtain an experimental second harmonic spectrum. The signals are identical, but because of the filtering properties of the pseudomodulation algorithm the noise is lower. Pseudomodulation should be applied to simulated spectra prior to fitting a model to data in order more precisely to simulate the experimental signal. It is argued that such fits ought to involve not only first harmonics but also higher harmonics, since the various harmonics are sensitive in different ways to input parameters in the spin Hamiltonian. Application of pseudomodulation to the EPR spectrum of the blue copper-protein azurin is described.