NMR_dilution_fit

A little Python 3 script that can be used to extract association constants from NMR dilution data. Simply applies equation 36 from Martin, R. B. Chem. Rev. 1996, 96, 3043–3064. This equation assumes a monomer–dimer equilibrium (not polymerization).

The equation for the observed chemical shift as entered into the script:

(p[0] - p[1])*(1+(1-numpy.sqrt(8*p[2]*x+1))/(4*p[2]*x)) + p[1]

where p[0] is the chemical shift of the dimer, p[1] is the chemical shift of the monomer, p[2] is the dimerization constant, and x is the concentration.

Requirements

• Python 3
• NumPy
• SciPy

Usage

Simply execute as usual, passing the filename of the data as an argument (e.g., (python3 NMR_dilution_fit.py sample_input.txt)). This should be a simple text file with x (concentration) and y (chemical shift) columns. See the included sample file.