Since the 1960s, 1D lineshape fitting has been a key method for the quantitative analysis of titration data. Today however, even applications of 1D lineshape analysis have become limited due to the spectral complexity associated with increasingly large biomolecules.
We've developed a simple and practical extension of lineshape fitting to 2D spectra that can resolve overlapping peaks and eliminate systematic errors, bringing improved accuracy and convenience.
We have developed TITAN, an easy-to-use software package for the analysis of NMR titrations in two dimensions:
- Import data from nmrPipe
- Fit 2D data to a variety of binding models
- Create overlays of fitted spectra with a single click
- Use bootstrap methods to calculate rigorous error estimates