研究目的
To introduce and evaluate the Replacement Orthogonal Wavelengths Selection (ROWS) method as a new wavelength selection strategy for multivariate calibration in spectroscopy, aiming to select as few wavelengths as possible while maintaining or improving prediction performance compared to models without variable selection.
研究成果
The ROWS method effectively selects a minimal number of wavelengths for robust MLR models, demonstrating comparable prediction performance to FCAM-PLS but with significantly fewer variables. This approach simplifies model interpretation and is applicable across various spectroscopic data sets.
研究不足
The study acknowledges the complexity of selecting among various variable-selection techniques and the challenge of interpreting models built with a large number of wavelengths. The orthogonalization step, while addressing multicollinearity, adds complexity to the model development process.
1:Experimental Design and Method Selection:
The study employs the ROWS method, which integrates an orthogonalization step into the Replacement Method (RM) approach for wavelength selection in multivariate calibration. The performance of ROWS-MLR is compared with FCAM-PLS.
2:Sample Selection and Data Sources:
Three near-infrared spectroscopic data sets are used: diesel fuels with various properties (Data set A), milk samples for protein content (Data set B), and wheat kernels for protein concentration (Data set C).
3:List of Experimental Equipment and Materials:
NIR spectra are measured using unspecified spectrophotometers for the data sets. Data set B uses an Antaris IIFT-NIR spectrometer (ThermoFisher, USA).
4:Experimental Procedures and Operational Workflow:
The ROWS method involves selecting wavelengths, orthogonalizing them to overcome multicollinearity, and building MLR models. The process is compared with FCAM-PLS for variable selection.
5:Data Analysis Methods:
Model validation includes cross-validation techniques (loo, l10%o, l25%o), y-Randomization, and the Wilcoxon signed rank test for comparing ROWS-MLR and FCAM-PLS methods.
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