A unified perspective on wavelength selection for molecular composition inference from diffuse spectroscopy

Optical monitoring of living tissue targeting quantification of molecular composition is an active area of research. In the case of broadband spectroscopy, one can attempt to extract molecular, or more precisely, chromophore concentration from a broad-range spectrum of the reflected light. However, selecting the shortest wavelength range sufficient for quantitative optical monitoring remains an open problem. Various wavelength optimization methods are scattered throughout the literature, however, there is no unified view to date. Our work's motivation is to construct a wavelength selection framework by unifying existing selection approaches and propose a novel projection-based method that allows for the pre-identification of a wavelength range that is adequate for the final selection. The framework specifically focuses on proposing different methods that quantify match or mismatch between the chosen light-matter interaction model, defined by the chosen endmembers (e.g. molecular chromophores), and the measured intensity from the spectroscopic data. To evaluate the framework, we perform a retrospective analysis on a broadband spectroscopy dataset of piglets during an induced hypoxia-ischemia state. Overall, we show that our novel projection-based method can be used for band selection, and that existing approaches can be used in conjunction to select an optimal minimal wavelength set that satisfies biophysical model constraints.