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. Author manuscript; available in PMC: 2009 Aug 31.
Published in final edited form as: NMR Biomed. 2009 Feb;22(2):229–239. doi: 10.1002/nbm.1312

Table 4.

The coefficients bi[x,y] for pH determination using chemical shifts of two TmDOTP5− protons, x and y, for an in vitro sample (4 mM TmDOTP5−, 1 mM Ca2+, 10% D2O). The coefficients were calculated from linear least-squares fits of pH as function of chemical shifts according to eq. [6].

δx δy b1 b2 b3 b4 b5 b6
H2 H6 8.085 1.42126 0.77861 −0.0084096 0.0007837 −0.0030817
H3 H6 2.261 0.59475 0.16352 −0.0391725 −0.0072995 −0.0329490
H2 H3 −15.069 10.63741 −13.05446 −2.3389974 −3.6943872 5.8774425