Explanations of structure for data files
========================================

Files included in the zip file:

(1)  CW.in
(2)  CW_T2p.in
(3)  CW_T2p_putmatrix.in
(4)  fitted_T2p_values.xls
(5)  fulltrans.inc
(6)  TPPM.in
(7)  TPPM_orient.in
(8)  TPPM_T2p.in
(9)  XiX.in
(10) XiX_orient.in
(11) XiX_T2p.in
(12) Spinsystems/

====================================================================================================
The pNMRsim simulation package can be downloaded from:
https://www.dur.ac.uk/solids.nmr/software/pnmrsim/

Simulation results are either ASCII .fid files or MATLAB structures.  The .fid files can be read with GSim http://sourceforge.net/projects/gsim/.

====================================================================================================
(1) - CW.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H CW heteronuclear decoupling.  Example pNMRsim command line (see CW.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 CRYSTALFILE=3zcw100 pNMRsim CW.in CH4aglycCSDscaled 105 12 600

====================================================================================================
(2) - CW_T2p.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H CW heteronuclear decoupling and perfect spin-echo.  Example pNMRsim command line (see CW_T2p.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 CRYSTALFILE=3zcw100 pNMRsim CW_T2p.in CH4aglycCSDscaled 105 12 600 100

====================================================================================================
(3) - CW_T2p_putmatrix.in
Example pNMRsim input file for simulating decoherence of single-crystal 13C magnetisation under 1H CW heteronuclear decoupling and perfect spin-echo.  Example pNMRsim command line (see CW_T2p_putmatrix.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 CRYSTALFILE=3zcw100 pNMRsim CW_T2p.in CH4aglycCSDscaled 105 12 600 53 10 20 30

====================================================================================================
(4) - fitted_T2p_values.xls
Spreadsheet of decay rates and errors for all full experimental T2' measurements used in the paper (cf. figures 9, S1 and S5), from least-squares fits to a decaying exponential.

====================================================================================================
(5) - fulltrans.inc
Pulse transient calculation file for pNMRsim.  A copy of this file should be placed in the same directory as the pNMRsim input file.

====================================================================================================
(6) - TPPM.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H TPPM heteronuclear decoupling.  Both pulse width and phase can be fixed or arrayed.  Example pNMRsim command line (see TPPM.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTIPDEV=0.5 CRYSTALFILE=3zcw100 pNMRsim TPPM.in CH4aglycCSDscaled 12 105 TPPM 10 500 1 600

====================================================================================================
(7) - TPPM_orient.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H TPPM heteronuclear decoupling.  Pulse width and phase should be fixed.  FIDs for all powder-average orientations are saved separately.  Example pNMRsim command line (see TPPM_orient.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTIPDEV=0.5 CRYSTALFILE=alphabeta40,20 pNMRsim TPPM_orient.in CH4aglycCSDscaled 12 105 TPPM 10 500 1 600

====================================================================================================
(8) - TPPM_T2p.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H TPPM heteronuclear decoupling and perfect spin-echo.  Both pulse width and phase can be fixed or arrayed.  Example pNMRsim command line (see TPPM_T2p.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTIPDEV=0.5 CRYSTALFILE=3zcw100 pNMRsim TPPM_T2p.in CH4aglycCSDscaled 12 105 TPPM 10 500 1 600

====================================================================================================
(9) - XiX.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H XiX heteronuclear decoupling.  Pulse width can be fixed or arrayed.  Example pNMRsim command line (see XiX.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTPTRDEV=0.002 CRYSTALFILE=3zcw100 pNMRsim XiX.in CH4aglycCSDscaled 25 170 XiX 40 500 1 500

====================================================================================================
(10) - XiX_orient.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H XiX heteronuclear decoupling.  Pulse width should be fixed.  FIDs for all powder-average orientations are saved separately.  Example pNMRsim command line (see XiX_orient.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTPTRDEV=0.002 CRYSTALFILE=alphabeta40,20 pNMRsim XiX_orient.in CH4aglycCSDscaled 25 170 XiX 40 500 1 500

====================================================================================================
(11) - XiX_T2p.in
Example pNMRsim input file for simulating decoherence of 13C magnetisation under 1H XiX heteronuclear decoupling and perfect spin-echo.  Pulse width can be fixed or arrayed.  Example pNMRsim command line (see XiX_T2p.in for meaning of each input parameter):
	NMRSIM_NUM_CORES=8 MAXTPTRDEV=0.002 CRYSTALFILE=3zcw100 pNMRsim XiX_T2p.in CH4aglycCSDscaled 25 170 XiX 40 500 1 500

====================================================================================================
(12) - Spinsystems/
This directory contains 8 subdirectories.  Each subdirectory contains modelled spinsystems with various numbers of 1H nuclei based on alpha-glycine-2-13C,15N.  The required spinsystem .inc file should be copied to the same directory as the pNMRsim input file being run.

1_unscaled_by_drss
	Homonuclear couplings between pairs of 1H nuclei are unscaled -- unchanged from theoretical 1/r^3 dependence.

2_scaled_by_drss
	All active homonuclear couplings between pairs of 1H nuclei were scaled by the same factor to give an overall root-sum-square, d_rss, of 27835 Hz, to match what it would be in an extended lattice.

3_unscaled_by_drss_only_local_DCH
	Homonuclear couplings between pairs of 1H nuclei are unscaled -- unchanged from theoretical 1/r^3 dependence.  Only the two strongest 13C-1H heteronuclear couplings are active.

4_scaled_by_drss_only_local_DCH
	All active homonuclear couplings between pairs of 1H nuclei were scaled by the same factor to give an overall root-sum-square, d_rss, of 27835 Hz, to match what it would be in an extended lattice.  Only the two strongest 13C-1H heteronuclear couplings are active.

5_unscaled_by_drss_isotropic_1H_shifts
	Homonuclear couplings between pairs of 1H nuclei are unscaled -- unchanged from theoretical 1/r^3 dependence.  All 1H chemical shift anisotropies set to zero.

6_scaled_by_drss_isotropic_1H_shifts
	All active homonuclear couplings between pairs of 1H nuclei were scaled by the same factor to give an overall root-sum-square, d_rss, of 27835 Hz, to match what it would be in an extended lattice.  All 1H chemical shift anisotropies set to zero.

7_scaled_by_drss_isotropic_remote_1H_shifts
	All active homonuclear couplings between pairs of 1H nuclei were scaled by the same factor to give an overall root-sum-square, d_rss, of 27835 Hz, to match what it would be in an extended lattice.  Chemical shift anisotropies set to zero on all 1H but the two closest to the 13C atom.

8_no_DHH
	Homonuclear couplings between all 1H nuclei are disabled.

====================================================================================================
Any problems, contact Paul Hodgkinson at paul.hodgkinson@durham.ac.uk