The paper introduces a hybrid technique that combines interval partial least squares (iPLS) and gradient descent (GD) to create quantitative models for analyzing target compounds in different spectral data.
The iPLS method is utilized for selecting the best variables, while the GD algorithm is employed to build models with these selected variables, optimizing factors like interval number and learning rate for better accuracy.
The effectiveness of this new iPLS-GD method is tested on three spectral datasets (NIR, H NMR, and EEM), showing it outperforms traditional methods in both modeling and predictive capabilities for identifying compounds in complex samples.