A Novel Variable Selection Method Based on Binning-Normalized Mutual Information for Multivariate Calibration

Zhong Liang

doi:10.3390/molecules28155672

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A Novel Variable Selection Method Based on Binning-Normalized Mutual Information for Multivariate Calibration

2023-07-26

臧恒昌 (Hengchang Zang) *

DOI：10.3390/molecules28155672

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Abstract

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Variable (wavelength) selection is essential in the multivariate analysis of near-infrared spectra to improve model performance and provide a more straightforward interpretation. This paper proposed a new variable selection method named binning-normalized mutual information (B-NMI) based on information entropy theory. Data binning was applied to reduce the effects of minor measurement errors and increase the features of near-infrared spectra. Normalized mutual information was employed to calculate the correlation between each wavelength and the reference values. The performance of B-NMI was evaluated by two experimental datasets (ideal ternary solvent mixture dataset, fluidized bed granulation dataset) and two public datasets (gasoline octane dataset, corn protein dataset). Compared with classic methods of backward and interval PLS (BIPLS), variable importance projection (VIP), correlation coefficient (CC), uninformative variables elimination (UVE), and competitive adaptive reweighted sampling (CARS), B-NMI not only selected the most featured wavelengths from the spectra of complex real-world samples but also improved the stability and robustness of variable selection results.

Keywords:

variable selection

near-infrared spectroscopy

data binning

normalized mutual information

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