Figure 2

Predicted versus known DOPA molar fraction. A-C) Comparison of the predictive performance of PLS-1 models constructed from either pre-processed or unprocessed spectra from samples at 25°C. A) Model obtained after smoothing and normalizing the full spectra, followed by a selection of a restricted portion of wavelengths (434–590 nm, Fig. 1B). B) Model constructed with the raw and full spectra (354–590 nm, Fig. 1A). C) Model constructed with the smoothed, normalized and full spectra (354–590 nm). Statistical parameters, reflecting the model's performance, are shown in each panel (see text for details). Each model was tested by leave-one-out cross-validation. Since the model shown in (A) displayed the highest predictive performance, it was used to estimate the DOPA molar fraction in AChR-containing samples at 25°C. Models obtained at 40°C (panel D) and 55°C (panel E) from pre-processed spectra. Bars represent deviation, expressing the degree of similarity between the predicted samples and the calibration samples used to build each model. Deviation (95% confidence interval around the predicted value) is computed as a function of the sample's leverage and its x-residual variance. After removing outliers, linear equations in each plot were computed using the remaining numbers of AChR-free samples: 13 in (A), 14 in (B) and (C), 13 in (D) and 12 in (E).