Relaxation Rate and NOE Analyses

Right, now for the equations and parameters etc.

One Site Binding based on positions

The equation is
y = (Bmax * x) / (x + Kd)
The Kd is shown in the Kd column. Bmax is not currently reported.

The Ddelta column shows the “distance” between the first and last data points, i.e. the peak positions in the first and last spectra. The distance, d, is calculated using equation (9) from
M.P. Williamson Progress in Nuclear Magnetic Resonance Spectroscopy 73 (2013) 1–16
Screenshot 2022-05-19 at 14.04.42
The alpha factors are the “relative contributions” you set for the different types of nuclei in the NmrAtom Settings part of the Settings panel.

Exponential Fitting with heights/volumes

The equation is:
y = amplitude * (1-e(-x/decay)
Here the decay is shown in the Kd column and the amplitude is not currently reported. (You may want to keep an eye on the units you select in your Series setup to make sure you are not out by a fact of 1000 or something like that.)

The Ddelta column should give you the ratio of the first and last heights or volumes. (This means you could use this for the Heteronuclear NOE calculation if you wanted.)

Vicky

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