*** Creation of all figures tested on 17/08/21 by MH ***
path names were changed to be relative throughout
with respect to the folder 'notebooks'.

software requirements:
Python3 (tested 3.7.2) with packages:
matplotlib (tested 3.0.2)
pandas (tested 0.24.2)
numpy (tested 1.20.1)
scipy (tested 1.6.0)

the folders contains:
data raw measurement data files (*.ascii), exported from Bruker Xepr, DFT data (*.ascii) and the npy save file with the bootstrap results
external_gfx graphics sources created with external programs, i.e. Pymol, Origin
notebooks notebook files for creating the figures and the python library file 'Endor_263.py'
plot figures created by the notebook files
simulations simulation data (*.ascii) exported from MATLAB

the notebook 'Bootstrap.ipynb' creates 'savefile.npy'
from which the other notebooks load the data for plotting.

CAUTION: Re-running the Bootstrap will produce slightly different results
as the simulated noise will be different.

PLEASE NOTE:
tests in Linux produce errors upon figure creation if the figures are already present!
This likely results from missing write access.