Application of adaptive chaotic dung beetle optimization algorithm to near-infrared spectral model transfer.

ABSTRACT

A new transfer approach was proposed to share calibration models of the hexamethylenetetramine-acetic acid solution for studying hexamethylenetetramine concentration values across different near-infrared (NIR) spectrometers. This approach combines Savitzky-Golay first derivative (S_G_1) and orthogonal signal correction (OSC) preprocessing, along with feature variable optimization using an adaptive chaotic dung beetle optimization (ACDBO) algorithm. The ACDBO algorithm employs tent chaotic mapping and a nonlinear decreasing strategy, enhancing the balance between global and local search capabilities and increasing population diversity to address limitations observed in traditional dung beetle optimization (DBO). Validated using the CEC-2017 benchmark functions, the ACDBO algorithm demonstrated superior convergence speed, accuracy, and stability. In the context of a partial least squares (PLS) regression model for transferring hexamethylenetetramine-acetic acid solutions using NIR spectroscopy, the ACDBO algorithm excelled over alternative methods such as uninformative variable elimination, competitive adaptive reweighted sampling, cuckoo search, grey wolf optimizer, differential evolution, and DBO in efficiency, accuracy of feature variable selection, and enhancement of model predictive performance. The algorithm attained outstanding metrics, including a determination coefficient for the calibration set (Rc2) of 0.99999, a root mean square error for the calibration set (RMSEC) of 0.00195%, a determination coefficient for the validation set (Rv2) of 0.99643, a root mean squared error for the validation set (RMSEV) of 0.03818%, residual predictive deviation (RPD) of 16.72574. Compared to existing OSC, slope and bias correction (S/B), direct standardization (DS), and piecewise direct standardization (PDS) model transfer methods, the novel strategy enhances the accuracy and robustness of model predictions. It eliminates irrelevant background information about the hexamethylenetetramine concentration, thereby minimizing the spectral discrepancies across different instruments. As a result, this approach yields a determination coefficient for the prediction set (Rp2) of 0.96228, a root mean squared error for the prediction set (RMSEP) of 0.12462%, and a relative error rate (RER) of 17.62331, respectively. These figures closely follow those obtained using DS and PDS, which recorded Rp2, RMSEP, and RER values of 0.97505, 0.10135%, 21.67030, and 0.98311, 0.08339%, 26.33552, respectively. Unlike conventional methods such as OSC, S/B, DS, and PDS, this novel approach does not require the analysis of identical samples across different instruments. This characteristic significantly broadens its applicability for model transfer, which is particularly beneficial for transferring specific measurement samples.