D. Flemming Hansen >> Programs >> FuDA >> Output files

Output files


Below the different types of output files are listed. Files that start with [name] are individual output files that are generated for each correlation (peak) included in the least-squares fit.

[name].out Individual parameter output file, that contains peak position (f01,f02,..), linewidths (w1,w2,..), isotopeshifts (j1,j2,...), ratio of the two components of the isotope shift doublet (Ratio), ratios of the Lorentzian and Gaussian components of the line shape, (g1,g2,...), Intensity(ies).
[name].dat Individual data output file, that contains the experimental data points (the experimental spectrum) that are used in the fit versus the calculated points. This comparison is extremely useful to check, whether the region that is used for fitting is correct and whether the correct overlap peak group have been chosen.
[name].out.gnu Individual plotting script for [name].out. Just type:
   [ ]& gnuplot [name].out.gnu
If FITEXP=Y in the parameter file, then the intensities are plotted against a fitted single exponential decaying function. One can hereby check that the exponential fit is reasonable. If FITBIEXP=Y, the bi-exponential fit is shown along with the intensities as a function of the z-coordinate (e.g. relaxation delay).
[name].dat.gnu Individual plotting script for [name].dat. Just type:
   [ ]& gnuplot [name].dat.gnu
The above command plots the experimental spectrum along with the fitted line-shape. The plotting script is only generated, when the fit of the lineshape converged. Use this script to check that the fit is reasonable, and in particular, check that the correct region (RADIUS_F1,RADIUS_F2) has been selected. Also, you can check that you have chosen the correct OVERLAP_PEAKS groups.
3D plot of two overlapped peaks
Remember that you can use the mouse-left-button to turn the plot around, and the mouse-middle-button to zoom in and out.
singleexp.fit The singleexp.fit file contains a summary of the single exponential decay fitting for all correlations used. This file is only generated when FITEXP=Y.
biexpfit.fit The biexp.fit file contains a summary of the bi-exponential decay fitting for all correlations used. This file is only generated when FITBIEXP=Y.
single180exp.fit The single180exp.fit file contains a summary of the inversion recovery exponential decay fitting for all correlations used. This file is only generated when FIT180EXP=Y.
error.log The error messages of the fit, i.e., information about fits that do not converge, etc.