Comparison of variable optimization algorithms for PLS regression models of kerosene content in edible oils

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-03-13 DOI:10.1016/j.saa.2025.126045

Wangfei Luo , Jihong Deng , Hui Jiang , Quansheng Chen

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引用次数: 0

Abstract

Edible oils may become contaminated with harmful substance residues during transportation, posing a serious threat to food safety and public health. This study utilized Fourier Transform Near-Infrared (FT-NIR) Spectroscopy to extract spectral data for kerosene content in soybean and corn oil. Three feature selection models, Competitive Adaptive Reweighted Sampling (CARS), Bootstrapping Soft Shrinkage (BOSS), and Iteratively Variable Subset Optimization (IVSO), were applied to Savitzky-Golay (SG) preprocessed data. Using the selected features, Partial Least Squares (PLS) regression models were developed. The CARS-optimized PLS model demonstrated superior generalization performance, achieving an RMSEP of 2.4520

m g \cdot {k g}^{- 1}

, a Predictive correlation coefficient (

R_{P}

) of 0.9711, and a relative prediction deviation (RPD) of 4.2562. These results indicate the feasibility of constructing a quantitative model for detecting kerosene content in soybean and corn oil using FT-NIR Spectroscopy with feature selection algorithms.

Abstract Image

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.