Identified metabolites with significant loadings coefficients in the first three PLS components t1 to t3.

achemical shifts in ppm denote the position of a signal in the NMR spectra, the multiplicity describes the coupling pattern of a NMR signal, s: singlet, d: doublet, t: triplet, m: multiplet. These data were used for metabolite identification.bm.: mutants, wt: wild-type.ct1 to t3 are the loadings coefficients ( = correlation coefficients) for each metabolite in the first three PLS-DA dimensions. t = 0 means no correlation between metabolite and variance in the respective dimension, and t = 1 means total correlation. For the majority of metabolites, t is between ?0.1 and 0.1. ++: t>0.2, +: 0.1