Open AccessEquidistant combination wavelength screening and step-by-step phase-out method for the near-infrared spectroscopic analysis of serum urea nitrogen
Author(s) -
Yue-De Yang,
Fenfen Lei,
Jing Zhang,
Ling Yao,
Jiemei Chen,
Tao Pan
Publication year - 2019
Publication title -
journal of innovative optical health sciences/journal of innovation in optical health science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 24
eISSN - 1793-5458
pISSN - 1793-7205
DOI - 10.1142/s1793545819500184
Subject(s) - wavelength , partial least squares regression , mathematics , analytical chemistry (journal) , chemistry , combinatorics , statistics , physics , chromatography , optics
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 [Formula: see text], [Formula: see text], [Formula: see text]. Using equidistant combination PLS (EC-PLS) with four parameters (initial wavelength [Formula: see text], number of wavelengths [Formula: see text], number of wavelength gaps [Formula: see text] and latent variables LV), we performed wavelength screening after eliminating high-absorption wavebands. The optimal EC-PLS parameters were [Formula: see text][Formula: see text]nm, [Formula: see text], [Formula: see text] and [Formula: see text]. The root-mean-square error (SEP), correlation coefficient [Formula: see text] for prediction and ratio of performance-to-deviation (RPD) for validation were 1.03[Formula: see text]mmol[Formula: see text]L[Formula: see text], 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, [Formula: see text] and RPD in validation were 1.01[Formula: see text]mmol[Formula: see text]L[Formula: see text], 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.