Module dpl94
source code
The Davis, Perlman and London (1994) 2-site fast exchange R1rho DPL94 model.
Description
This module is for the function, gradient and Hessian of the DPL94
model.
References
The model is named after the reference:
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Davis, D. G., Perlman, M. E. and London, R. E. (1994). Direct
measurements of the dissociation-rate constant for inhibitor-enzyme
complexes via the T1rho and T2 (CPMG) methods. J. Magn.
Reson., Series B, 104, 266-275. (DOI:
10.1006/jmrb.1994.1084)
Equations
The equation used is:
phi_ex * kex
R1rho = R1.cos^2(theta) + R1rho'.sin^2(theta) + sin^2(theta) * ------------------ ,
kex^2 + omega_sl^2
where theta is the rotating frame tilt angle, and:
phi_ex = pA * pB * delta_omega^2 ,
kex is the chemical exchange rate constant, pA and pB are the
populations of states A and B, delta_omega is the chemical shift
difference between the two states, and omega_sl is the spin-lock field
strength.
Links
More information on the DPL94 model can be found in the:
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r1rho_DPL94(r1rho_prime=None,
phi_ex=None,
kex=None,
theta=None,
R1=0.0,
spin_lock_fields2=None,
back_calc=None,
num_points=None)
Calculate the R1rho values for the DPL94 model. |
source code
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__package__ = ' lib.dispersion '
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Imports:
abs,
array,
cos,
isfinite,
min,
sin,
sum
r1rho_DPL94(r1rho_prime=None,
phi_ex=None,
kex=None,
theta=None,
R1=0.0,
spin_lock_fields2=None,
back_calc=None,
num_points=None)
| source code
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Calculate the R1rho values for the DPL94 model.
See the module docstring for details.
- Parameters:
r1rho_prime (float) - The R1rho_prime parameter value (R1rho with no exchange).
phi_ex (float) - The phi_ex parameter value (pA * pB * delta_omega^2).
kex (float) - The kex parameter value (the exchange rate in rad/s).
theta (numpy rank-1 float array) - The rotating frame tilt angles for each dispersion point.
R1 (float) - The R1 relaxation rate.
spin_lock_fields2 (numpy rank-1 float array) - The R1rho spin-lock field strengths squared (in rad^2.s^-2).
back_calc (numpy rank-1 float array) - The array for holding the back calculated R1rho values. Each
element corresponds to the combination of theta and spin lock
field.
num_points (int) - The number of points on the dispersion curve, equal to the length
of the spin_lock_fields and back_calc arguments.
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