Accuracy Enhancement in Refractive Index Sensing via Full-Spectrum Machine Learning Modeling

Abstract: We present a full-spectrum machine learning framework for refractive index sensing using simulated absorption spectra from meta-grating structures composed of titanium or silicon nanorods under TE and TM polarizations. Linear regression was applied to 80 principal components extracted from each spectrum, and model performance was assessed using five-fold cross-validation, simulating real-world biosensing scenarios where unknown patient samples are predicted based on standard calibration data. Titanium-based structures, dominated by broadband intensity changes, yielded the lowest mean squared errors and the highest accuracy improvements: up to a 6065-fold reduction compared to the best single-feature model. In contrast, silicon-based structures, governed by narrow resonances, showed more modest gains due to spectral nonlinearity that limits the effectiveness of global linear models. We also show that even the best single-wavelength predictor is identified through data-driven analysis, not visual selection, highlighting the value of automated feature preselection. These findings demonstrate that spectral shape plays a key role in modeling performance and that full-spectrum linear approaches are especially effective for intensity-modulated index sensors.