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Excel workbooks for curve-fitting NMR titration data

New - 16th August 2006:

A new version (1.1) of the NMR titration spreadsheet has been posted. The new version has the following enhancements:

  1. A new interface for running the solver more easily
  2. Improved calculation of % bound
  3. Date formatting error resolved
  4. Improved switching between fitting titration data independently and fitting chemical shift data to common (global) K values

General

Both of the workbooks found here open in read-only format to try to prevent accidental overwrites.
If you benefit from these spreadsheets, please provide an acknowledgement in any published material.

NMR Dilution

The following workbook will fit data from NMR dilution experiments performed to determine association constants for dimerisation of a compound:

excel icon NMR_Fit_HH.xls

pdf icon Info

NMR Titration

The following workbook will fit data from NMR titration experiments performed to determine the association constants for the formation of 1:1, 2:1 or 1:2 Host:Guest complexes. The calculations also allow for inclusion of parameters for dimerisation of the host or guest.

excel icon NMR_Fit_HG-1.1.xls

pdf icon Info


Mass Spectrometry Calculations

New - 24th July 2006:

The following workbook enables calculations to be performed on peptide and protein sequences in order to predict the corresponding mass spectra. A feature for searching for peptide modifications that produce a given mass value is also included:

excel icon Peptide-MS-Calc.xls

pdf icon Info