Improvement of NIR prediction ability by dual model optimization in fusion of NSIA and SA methods

Abstract

Feature selection and sample partitioning are both important to establish a quantitative analytical model for near-infrared (NIR) spectroscopy. The classical interval partial least squares (iPLS) model for waveband selection can be improved in combination of the simulated annealing (SA) algorithm. The sample set partitioning based on a joint x-y distance (SPXY) method for sample partitioning is based on the distances of both the x- and y- dimensions; it is expected to be optimized using the non-dominant sorting strategies (NS) combined with the immune algorithm (IA). In this study, we investigated the dual model optimization mode for simultaneous selection of feature waveband and sample partitioning, and proposed a novel method defined as SA-iPLS & SPXY-NSIA. The method explores a population evolution process, and takes the candidate individual as the link for the fusion optimization of SA-iPLS and SPXY-NSIA. The method screens feature wavebands and observes a good partition of the modeling samples, to construct a combined optimization strategy for fusion optimization of the target waveband and suitable sets of sample partitioning. The performance of the SA-iPLS & SPXY-NSIA method was tested using a soil sample dataset. To prove model enhancement, the proposed method was compared to the two traditional methods of Kennard-Stone (KS) and SPXY in combination with SA-iPLS. Experimental results show that the fusion model established by SA-iPLS & SPXY-NSIA performed better than the KS-SA-iPLS and SPXY-SA-iPLS models. The best testing results of the fusion model is with RMSET, RPDT and RT observed as 0.0107, 1.7233 and 0.9097, respectively. The proposed method is prospectively able to effectively improve the predictive ability of the NIR analytical model.