Figure 4

Validation of the MetabolomeExpress MSRI Library Matching algorithm. The challenge dataset described in Figure 3 was processed using MetabolomeExpress and the strength of the relationship between metabolite concentration and reported signal intensity assessed for each metabolite derivative peak by calculating coefficients of determination (ie. R² values). Linear regression plots are shown for (A) the best performing peak, Xylose (4TMS) and (B) the worst performing peak, Glutamine (3TMS). A histogram (C) shows the distribution of R² values across the 81 metabolite derivative peaks examined.