OCTAVVS: A graphical toolbox for high-throughput preprocessing and analysis of vibrational spectroscopy imaging data

Modern vibrational spectroscopy techniques enable rapid collection of thousands of spectra in a single hyperspectral image, allowing researchers to resolve spatially heterogeneous samples down to a resolution of a few m. A number of algorithms have been developed to correct for effects such as atmospheric absorption, light scattering by cellular structures and varying baseline levels. Following such preprocessing, spectra are commonly decomposed and clustered to reveal informative patterns and subtle spectral changes. Several of these steps are slow, labor-intensive and require programming skills to make use of published algorithms and code. We here present a free and platform-independent graphical toolbox that allows rapid processing of large sets of spectroscopic images, including atmospheric correction and an algorithm for resonant Mie scattering with improved speed and stability. The software includes modules for decomposition into constituent spectra using the popular MCR-ALS algorithm, augmented by region-of-interest selection, as well as clustering and cluster annotation.