CW saturation experiments are widely used in ESR studies of relaxation processes in proteins and lipids. We develop the theory of saturation in ESR spectra in terms of its close relation with that of 2D-ELDOR. Our treatment of saturation is then based on the microscopic order macroscopic disorder (MOMD) model and can be used to fit the full CW saturation spectrum, rather than fitting just the peak–peak amplitude as a function of microwave field \(B_1\) as is commonly done. This requires fewer experiments to yield effects on \(T_1\), as well as provides a more extensive dynamic structural picture, for example, for scanning experiments on different protein sites. The code is released as a publicly available software package in Python that can be used to fit CW saturation spectra from biological samples of interest.

CW 饱和实验广泛用于蛋白质和脂质松弛过程的 ESR 研究。我们根据与 2D-ELDOR 的密切关系发展了 ESR 光谱中的饱和理论。然后，我们对饱和度的处理基于微观有序宏观无序 (MOMD) 模型，可用于拟合完整的 CW 饱和谱，而不是仅拟合作为微波场 \(B_1\) 函数的峰-峰振幅作为通常是这样做的。这需要更少的实验来产生对\(T_1\)的影响, 以及提供更广泛的动态结构图片，例如，用于不同蛋白质位点的扫描实验。该代码作为 Python 中的公开可用软件包发布，可用于拟合感兴趣的生物样本的 CW 饱和光谱。