The Sanderson Group Webpages
Department of Chemistry
Durham University, Durham, UK
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:
- A new interface for running the solver more easily
- Improved calculation of % bound
- Date formatting error resolved
- 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:
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.
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: