Analysis of 1H/2H exchange kinetics using model infrared spectra.

This paper investigates the different approaches that best retrieve band shape parameters and kinetic time constants from series of protein Fourier transform infrared (FT-IR) spectra recorded in the course of 1H/2H exchange. In this first approach, synthetic spectra were used. It is shown that 1H/2H exchange kinetic measurements can help resolve spectral features otherwise hidden because of the overlap of various spectral contributions. We evaluated the efficiency of Fourier self-deconvolution, synchronous/asynchronous correlation, difference spectroscopy, principal component analysis, inverse Laplace transform, and determination of the underlying spectra by global analysis assuming first-order kinetics with either known or unknown time constants. It is demonstrated that some strategies allow the extraction of both the time dependence and the spectral shape of the underlying contributions.