研究目的
To propose and evaluate a new criterion (C) for variable selection in near-infrared spectral analysis to improve the prediction ability of multivariate calibration models by reducing bias from uninformative variables.
研究成果
The proposed C criterion effectively identifies informative variables in NIR spectra, improving model prediction ability and robustness. It outperforms existing methods like MC-UVE, RT, and CARS in the tested datasets, with multi-step shrinkage enhancing performance.
研究不足
The method requires a large number of PLS models for accurate statistics, which can be computationally intensive. The performance may vary depending on the dataset characteristics, and synergy effects among variables can complicate selection.
1:Experimental Design and Method Selection:
The study involves proposing a new variable importance criterion (C) based on statistics from multiple PLS models built with randomly selected variable subsets. A multi-step shrinkage strategy is used for efficiency. Comparisons are made with existing methods (MC-UVE, RT, CARS).
2:Sample Selection and Data Sources:
Three NIR benchmark datasets are used: diesel fuel dataset (246 samples, 401 variables), blood dataset1 (190 samples, 700 variables), and blood dataset2 (231 samples, 700 variables). Data are divided into calibration and prediction sets using Kennard-Stone method.
3:List of Experimental Equipment and Materials:
NIRSystems 6500 spectrometer (Foss, USA) is mentioned for recording spectra in blood dataset
4:Experimental Procedures and Operational Workflow:
Steps include building multiple PLS models with random variable subsets, calculating RMSECV via cross-validation, computing C values using MLR, and applying multi-step shrinkage for variable selection. Performance is evaluated using RMSEP and correlation coefficients.
5:Data Analysis Methods:
Statistical analysis includes t-test and F-test for parameter optimization, and robustness testing with mean and standard deviation of RMSEPs from multiple runs.
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