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. 2018 Mar 26;14(5):56. doi: 10.1007/s11306-018-1351-y

Fig. 1.

Fig. 1

Upper panel: 1H NMR spectra with pH adjusted from 2 to 12. Lower left panel: observed chemical shift positions of 51 resonances. Lower right panel: fitted chemical shift positions for the 51 resonances. Only resonances with correct predictions are shown