Fitting Options

setup.m options:


Meaning and comments


This option directs the program to normalize all 1D traces for the residue to identical area (recognizing that peak area is proportional to number of nuclei and independent of the peak line shape). So far this is the only integration option
Integration_mode 'simpson' or 'rectangular' - the formula used for numeric integration. Does not seem to make difference if you have sufficient number of points on the peak envelope


When extracting peaks from crowded regions it may happen that the baseline is somewhat elevated due to tails of nearby lorentzian peaks.  Baseline correction mode take care of constant offset of the baseline. Try both YES and NO and see what works better.


Starting line width (Hz) for fitting. Set approximately to what you see in the 1D slice and vary 50% up/down if initial estimates fail in a major way. Otherwise - switch to manually setting peak positions and R2s in manual_R2.txt and manual_w0.txt



YES/NO  - directs whether to show fitting results in overlay or stacked mode


Percent_Shift Stacked_Plot=YES option: sets the relative shift of traces in % units of the height of the first peak in the titration series.

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