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Equidistant combination wavelength screening and step-by-step phase-out method for the near-infrared spectroscopic analysis of serum urea nitrogen

DOI:10.1142/S1793545819500184 期刊:Journal of Innovative Optical Health Sciences 出版年份:2019 更新时间:2025-09-19 17:13:59
摘要: We applied near-infrared (NIR) spectroscopy with chemometrics for the rapid and reagent-free analysis of serum urea nitrogen (SUN). The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability. A multiparameter optimization platform with Norris derivative filter–partial least squares (Norris-PLS) was developed to select the most suitable mode (d = 2, s = 33, g = 15). Using equidistant combination PLS (EC-PLS) with four parameters (initial wavelength I, number of wavelengths N, number of wavelength gaps G and latent variables LV), we performed wavelength screening after eliminating high-absorption wavebands. The optimal EC-PLS parameters were I = 1228 nm, N = 26, G = 16 and LV = 12. The root-mean-square error (SEP), correlation coefficient (RP) for prediction and ratio of performance-to-deviation (RPD) for validation were 1.03 mmol L?1, 0.992 and 7.6, respectively. We proposed the wavelength step-by-step phase-out PLS (WSP-PLS) to remove redundant wavelengths in the top 100 EC-PLS models with improved prediction performance. The combination of 19 wavelengths was identified as the optimal model for SUN. The SEP, RP and RPD in validation were 1.01 mmol L?1, 0.992 and 7.7, respectively. The prediction effect and wavelength complexity were better than those of EC-PLS. Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis of SUN. WSP-PLS is a secondary optimization method that can further optimize any wavelength model obtained through other continuous or discrete strategies to establish a simple and better model.
作者: Yihui Yang,Fenfen Lei,Jing Zhang,Lijun Yao,Jiemei Chen,Tao Pan
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To develop a rapid and reagent-free analytical method for serum urea nitrogen (SUN) using near-infrared (NIR) spectroscopy combined with chemometrics, aiming to improve the accuracy of SUN analysis for clinical application.

The study demonstrated that NIR spectroscopy combined with EC-PLS and WSP-PLS methods enables high-precision analysis of SUN. The WSP-PLS method, as a secondary optimization, further improves prediction performance by simplifying the wavelength model. This approach provides a valuable reference for serum NIR analysis and could support health screening for large populations.

The study is limited by the complexity of serum samples, which contain multiple components and may introduce instrumental noise and interference from unknown components. The optimization of spectral preprocessing and wavelength selection methods is crucial but challenging.

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