Quantitative analysis of biofluids based on hybrid spectra space

- To further improve prediction performance, hybrid spectra space was constructed based on different derivative spectra spaces.
- To construct an effective calibration set of hybrid spectra space, an improved SPXY partition strategy was proposed.
- An ensemble interval partial least squares modeling based on hybrid spectra space was proposed for spectral analysis.

Direct determination of chemical constituents in complex biofluids without the need for any reagent or pre-processing of samples has become a promising technique for clinical analysis. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy has been widely studied as a powerful method of reagent-free biofluids analysis. In this work, to further utilize information and improve prediction performance, new hybrid spectra space was constructed based on different derivative spectra space. Then, hybrid spectra space ensemble interval partial least squares modeling (HSEiPLS) was proposed for quantification analysis of biofluids. In the experiment of determining glucose concentrations in 58 whole blood samples, the F-test is used to determine the optimal number of latent variables for models and the F-test significance level is set to 0.25. HSEiPLS model provided lower root mean square error of prediction (RMSEP) values 0.352 mM/L compared with other methods. In the experiment of determining cholesterol concentrations in 50 whole blood samples, HSEiPLS model provided RMSEP values 0.205 mM/L under the same condition of the significance level. Experimental results demonstrate that the proposed HSEiPLS based on hybrid spectra space provides superior predictive power for biofluids.

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