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The experimentally obtained UV spectrum of a Q solution (50 μM) in a 50 mM phosphate buffer at various pH values (left panel) and the simulated UV spectra (right panel) of Q and the three energetically most favorable mono-deprotonated forms of Q. i.e 7-OH deprotonated Q (7DE), 4′-OH deprotonated Q (4′DE) and the tautomer of 7DE in which the proton of the 3-OH group is transferred to the 4 oxygen atom (7DE-ITPT).
