some R1 values constrained by default?

[HWaymentSteele]

Hi! I'm fitting a 3-state "fork" 15N CEST experiment. I don't specify anything about whether to fit or constrain R1/R2 values, and I notice that some R1 values are independently fit and some are constrained. Relevant parts of example fitted.toml / constrained.toml outputs below. Was wondering if this is intentional, and if so what the rationale is? Thanks so much!

fitted.toml

["R1_A, T->4.0C, B0->800.1MHZ"]
V11N =  9.79207e-01 # ±7.88763e-02
S18N =  1.13688e+00 # ±1.30476e-01
V83N =  7.07541e-01 # ±1.81568e-01
L84N =  3.97708e-01 # ±2.30550e-01
N86N =  9.07966e-01 # ±8.98629e-02
K88N =  8.64985e-01 # ±8.91641e-02

["R1_C, T->4.0C, B0->800.1MHZ"]
V83N =  1.50024e+00 # ±1.52171e-02
L84N =  1.59172e+00 # ±2.39420e-02
N86N =  1.67050e+00 # ±1.40408e-02
K88N =  1.60166e+00 # ±9.53042e-03

["R2_A, T->4.0C, B0->800.1MHZ"]
V11N =  7.55593e+01 # ±1.39116e+01
S18N =  1.18464e+02 # ±4.14099e+01
V83N =  5.42612e+01 # ±1.10462e+01
L84N =  1.92858e+02 # ±4.62968e+01
N86N =  8.23491e+01 # ±1.38004e+01
K88N =  8.42970e+01 # ±1.57412e+01

["R2_B, T->4.0C, B0->800.1MHZ"]
V11N =  5.07423e+01 # ±1.81346e+01
S18N =  4.91415e+01 # ±7.41686e+01
V83N =  2.64104e+02 # ±9.12885e+01
L84N =  7.56875e+00 # ±1.13965e+01
N86N =  4.37856e+01 # ±1.35568e+01
K88N =  1.01302e+01 # ±4.94984e+00

["R2_C, T->4.0C, B0->800.1MHZ"]
V11N =  5.71271e+00 # ±2.57739e+00
S18N =  1.31053e+01 # ±1.22470e+01
V83N =  1.38638e+01 # ±2.95061e-01
L84N =  1.96802e+01 # ±6.09124e-01
N86N =  1.59301e+01 # ±2.74437e-01
K88N =  1.31856e+01 # ±1.66294e-01

constrained.toml

["R1_B, T->4.0C, B0->800.1MHZ"]
V11N =  9.79207e-01 # ±7.88763e-02 ([R1_A, NUC->V11N, T->4.0C, B0->800.1MHZ])
S18N =  1.13688e+00 # ±1.30476e-01 ([R1_A, NUC->S18N, T->4.0C, B0->800.1MHZ])
V83N =  7.07541e-01 # ±1.81568e-01 ([R1_A, NUC->V83N, T->4.0C, B0->800.1MHZ])
L84N =  3.97708e-01 # ±2.30550e-01 ([R1_A, NUC->L84N, T->4.0C, B0->800.1MHZ])
N86N =  9.07966e-01 # ±8.98629e-02 ([R1_A, NUC->N86N, T->4.0C, B0->800.1MHZ])
K88N =  8.64985e-01 # ±8.91641e-02 ([R1_A, NUC->K88N, T->4.0C, B0->800.1MHZ])

["R1_C, T->4.0C, B0->800.1MHZ"]
V11N =  9.79207e-01 # ±7.88763e-02 ([R1_A, NUC->V11N, T->4.0C, B0->800.1MHZ])
S18N =  1.13688e+00 # ±1.30476e-01 ([R1_A, NUC->S18N, T->4.0C, B0->800.1MHZ])

[gbouvignies]

Hi! Thank you for bringing this to our attention, and apologies for the delay in responding. This behavior is not typical and might indicate an issue with the fitting constraints. Could you please provide an example calculation or dataset that we can use to reproduce and investigate this behavior? Thank you!

[github-actions[bot]]

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