Additional file 1 of Nuclear magnetic resonance-based serum metabolomic analysis reveals different disease evolution profiles between septic shock survivors and non-survivors

Table S1. Assignment of spectra recorded with one exemplar serum sample from a septic shock patient. Figure S1. Assignment of spectra recorded with an example of a representative 1H-NMR spectrum. The assigned peaks corresponding with the key metabolite discriminants have been marked in the figure. Figure S2. A PCA calculated with H0 samples from 11 nonsurvivors who died during the first 24 h (red dots) and those from the other non-survivors who died from the second day to the seventh day after the first sampling (blue dots). Figure S3. PCA model separating survivors from non-survivors with H0 samples before the exclusion of outlier. One sample of a non-survivor was observed as an outlier for the PCA. This outlier has been removed before statistical analyses. Blue dots: survivors, yellow dots: non-survivors. Figure S4 (respectively S5). Cross-validation by 200 times permutation between X and Y for the OPLS-DA model with H0 samples (respectively H24). The green dots stand for the obtained R2 value and the blue dots stand for the obtained Q2 value within the 200 permutations. The Y-axis represents R2 and Q2 calculated for every model while the X-axis represents the correlation coefficient between original and permuted response data. Figure S6. Loading plots for paired OPLS-DA models showing important discriminatory metabolites that contribute to the separation between H0 and H24 samples. The paired models for the survivors and non-survivors are shown separately. The peaks are assigned to corresponding discriminatory metabolites. The correlations between the assigned metabolites and the model have been shown with the colors. a: loading plot for the separation between H0 and H24 for the survivors; b: loading plot for the separation between H0 and H24 for the non-survivors. (DOCX 829 kb)