title: Maximum entropy deconvolution of infrared spectra: use of a novel entropy expression without sign restriction.
abstract: Absorbance and difference infrared spectra are often acquired aiming to characterize protein structure and structural changes of proteins upon ligand binding, as well as for many other chemical and biochemical studies. Their analysis requires as a first step the identification of the component bands (number, position, and area) and as a second step their assignment. The first step of the analysis is challenged by the habitually strong band overlap in infrared spectra. Therefore, it is useful to make use of a mathematical method able to narrow the component bands to the extent to eliminate, or at least reduce, the band overlap. Additionally, to be of general applicability this method should permit negative values for the solution. We present a maximum entropy deconvolution approach for the band-narrowing of absorbance and difference spectra showing the required characteristics, which uses the generalized negative Burg-entropy (Itakura-Saito discrepancy) generalized for difference spectra. We present results on synthetic noisy absorbance and difference spectra, as well as on experimental infrared spectra from the membrane protein bacteriorhodopsin.
authors.affiliation: Unitat de Biofísica. Departament de Bioquímica i de Biologia Molecular, Facultat de Medicina, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain. victor.lorenz@nitech.ac.jp
authors.forename: Víctor A
authors.initials: VA
authors.lastname: Lórenz-Fonfría
authors.forename: Esteve
authors.initials: E
authors.lastname: Padrós
mesh_terms: D000465:Algorithms; D001436:Bacteriorhodopsins / Q000032:analysis* / Q000737:chemistry* / Q000528:radiation effects; D003198:Computer Simulation; D019277:Entropy; D008956:Models, Chemical; D015233:Models, Statistical; D012044:Regression Analysis; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013269:Stochastic Processes
chemical_list: D001436:Bacteriorhodopsins