Data and Matlab functions/scripts for nuclear pair ESEEM

Data set for testing prediction of electron spin echo decay by nuclear pair ESEEM simulations. Contains Hahn echo decay data and Carr-Purcell echo decay data with 2-5 \(\pi\) pulses for a spin label with deuterated methyl groups in a natural abundance 1:1 water/glycerol (v/v) glass recorder at 40 K and stimulated echo decay data as well as inversion recovery data for 3-amido-Proxyl in the same glass at 50 K. The data sets are complemented by a Cartesian coordinate file for a model box of such a water/glycerol glass at 50 K based on the OPLS-AA force field and by Matlab routines for predicting echo decay based on analytical expressions and on density operator computations.