Fig. 3.

a) OPLS-DA scores plot, with one orthogonal and one aligned component (R²Y = 0·91, Q²Y = 0·28, p = 0·02) comparing samples taken at the first time point from patients admitted with brain injuries (blue circles) to those with pneumonia (red squares). b) Regression coefficient plot colored according to the correlation between the metabolic NMR data and the class information. Metabolites present in relatively higher concentrations in the pneumonia group deflect upwards and in brain injuries downwards. The strength of the correlation of metabolites to this model is given by the intensity of the colour of the peak with red representing the strongest correlation and dark blue no correlation. c) Magnified portion of the regression coefficient plot between 0.65 and 5.40 ppm with reference spectra. d) ROC curve for the cross validated scores from 3a (AUC 0.78).