Quantitative determination of glycerol concentration in aqueous glycerol solutions by metamaterial-based terahertz spectroscopy

[Display omitted] •Novel metamaterial with multimodal resonances is characterized by THz-TDS.•The sensing mechanism is verified by coupled Lorentz oscillator model.•Glycerol concentrations are quantified by PLSR with different spectral features.•PLSR modeling on dip lineshape shows more accurate predictions with RPD of 6.095. Glycerol is an important quality indicator for foodstuffs. There is an increasing request for one more accurate, reliable, and convenient detection of the glycerol concentrations. Terahertz radiation is highly sensitive to the low-frequency intermolecular interactions between the glycerol and waters. Considering the enhancement property of localized field from the metamaterials, terahertz spectroscopy has been utilized for the determination of glycerol content with metamaterial-based biosensor, where the interaction between the analyte and the terahertz wave can be greatly increased. But the quantitative sensing performance was poor due to the sensitivity limitation of single-mode resonance of metamaterial and the lack of appropriate modeling methods. We propose the optimized structural design with internal coupling and multiple resonances. The induced remarkable changes in the lineshape of different transmitted dip regions imply that our metastructure biosensor is of high sensitivity to the change of surrounding environment on the surface dielectric constant, which has been also verified by coupled Lorentz oscillator theory. Furthermore, the optimal partial least squares regression model with variables of spectral lineshape for the first dip region covering the frequency range of 0.45–0.85 THz was established. It shows more accurate and reliable predictions of glycerol concentrations with residual predictive deviation value of 6.095. Metamaterial-based terahertz spectroscopy combined with statistical modeling with lineshape features can provide one new strategy for quantitative sensing. It has great potential for the improvement of determination of analyte concentrations in the practical applications of food, pharmaceutical or cosmetic area.