Multivariate analysis and digital twin modelling: Alternative approaches to evaluate molecular relaxation in photoacoustic spectroscopy.

A comparative analysis of two different approaches developed to deal with molecular relaxation in photoacoustic spectroscopy is here reported. The first method employs a statistical analysis based on partial least squares regression, while the second method relies on the development of a digital twin of the photoacoustic sensor based on the theoretical modelling of the occurring relaxations. Methane detection within a gas matrix of synthetic air with variable humidity level is selected as case study. An interband cascade laser emitting at 3.345 µm is used to target methane absorption features. Two methane concentration ranges are explored targeting different absorptions, one in the order of part-per-million and one in the order of percent, while water vapor absolute concentration was varied from 0.3 % up to 2 %. The results achieved employing the detection techniques demonstrated the possibility to efficiently retrieve the target gas concentrations with accuracy > 95 % even in the case of strong influence of relaxation effects.