Active wavelength selection for mixture identification with tunable mid-infrared detectors

This article presents a wavelength selection framework for mixture identification problems. In contrast with multivariate calibration, where the mixture constituents are known and the goal is to estimate their concentration, in mixture identification the goal is to determine which of a large number of chemicals is present. Due to the combinatorial nature of this problem, traditional wavelength selection algorithms are unsuitable because the optimal set of wavelengths is mixture dependent. To address this issue, our framework interleaves wavelength selection with the sensing process, such that each subsequent wavelength is determined on-the-fly based on previous measurements. To avoid early convergence, our approach starts with an exploratory criterion that samples the spectrum broadly, then switches to an exploitative criterion that selects increasingly more relevant wavelengths as the solution approaches the true constituents of the mixture. We compare this “active” wavelength selection algorithm against a state-of-the-art passive algorithm (successive projection algorithm), both experimentally using a tunable spectrometer and in simulation using a large spectral library of chemicals. Our results show that our active method can converge to the true solution more frequently and with fewer measurements than the passive algorithm. The active method also leads to more compact solutions with fewer false positives.