Why Is the Peak Group Analysis So Effective for IR Spectra Analysis?

ABSTRACT Peak group analysis (PGA), an MCR algorithm, has proven to be very successful in extracting pure component spectra and concentration profiles from IR and Raman spectral data when investigating carbonylation reactions with transition metal catalysts. In this field of study, mixture spectra typically exhibit high spectral selectivity, meaning certain peaks belong exclusively to a single chemical species. Under this condition, PGA can extract the associated pure component spectrum from the mixture spectra, and there is no factor ambiguity in these profiles. Here, we present a short mathematical proof of this remarkable PGA property.