A powerful tool for near-infrared spectroscopy: Synergy adaptive moving window algorithm based on the immune support vector machine.
Journal:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Published Date:
Dec 5, 2022
Abstract
Traditional trial-and-error methods are time-consuming and inefficient, especially very unfriendly to inexperienced analysts, and are sometimes still used to select preprocessing methods or wavelength variables in near-infrared spectroscopy (NIR). To deal with this problem, a new optimization algorithm called synergy adaptive moving window algorithm based on the immune support vector machine (SA-MW-ISVM) is proposed in this paper. Following the principle of SA-MW-ISVM, the original problem of calibration model optimization is transformed into a mathematical optimization problem that can be processed by the proposed immune support vector machine regression algorithm. The main objective of this optimization problem is the calibration model performance; meanwhile, the constraint conditions include a reasonable spectral data value, spectral data preprocessing method, and calibration model parameters. A unique antibody structure and specific coding and decoding method are used to achieve collaborative optimization in NIR spectroscopy. The tests on four actual near-infrared datasets, including a group of gasoline and three groups of diesel fuels, have shown that the proposed SA-MW-ISVM algorithm can significantly improve the calibration performance and thus achieve accurate prediction results. In the case of gasoline, the SA-MW-ISVM algorithm can decrease the prediction error by 44.09% compared with the common benchmark partial least square (PLS). Meanwhile, in the case of diesel fuels, the SA-MW-ISVM algorithm can decrease the prediction error of cetane number, freezing temperature, and viscosity by 9.99%, 28.69%, and 43.85%, respectively, compared with the PLS. The powerful prediction performance of the SA-MW-ISVM algorithm makes it an ideal tool for modeling near-infrared spectral data or other related application fields.