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. Author manuscript; available in PMC: 2011 Sep 29.
Published in final edited form as: J Am Chem Soc. 2010 Sep 29;132(38):13346–13356. doi: 10.1021/ja1048187

Table 1.

Models used for nonlinear least-squares optimizationa and their statistics.

J(ω) Globalb Individualc degrees of freedom reduced χ2d AICe
Fitting 1 (Eq. [13]) τc, τi S2, <r−6>−1/6 86 2.7 326.6
Fitting 2 (Eq. [16]) τc, τi Rp R 107 12.6 1401.2
Fitting 3 (Eq. [17]) τ c <r−6>−1/6 109 31.8 3511.4
a

Minimization of the χ2 function defined by Eq. [14]. PRE Γ1and Γ2 data measured for 22 different Mn2+-1H vectors at three magnetic fields were used. Total number of square terms is 132 (= 22 × 2 × 3).

b

Globally optimized parameter(s).

c

Parameter(s) individually optimized for each PRE vector.

d

χ2per degree of freedom.

e

Akaike's Information Criterion. AIC = χ2 + 2k, where k is the number of optimized parameters.