On the basis of general theories of Fourier self-deconvolution and curve fitting, an objective procedure to obtain the deconvolution parameters halfwidth, σ, and breaking point, L, is described. In the curve fitting routine, the analytical accessible line shape functions,
derived for different apodization functions, are used to simulate the deconvoluted spectra. The fully automated deconvolution program was applied to the IR spectra of the amide I band of dry protein films to determine the secondary structure content.
Institut für Physikalische Chemie, Albert-Ludwigs Universität, D-79104 Freiburg, Albertstraße 23a, Germany
Publication date: June 1, 1996
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