Inverse Laplace Transform of Multidimensional Relaxation Data Without Non-Negativity Constraint

被引:31
|
作者
Granwehr, Josef [1 ]
Roberts, Peter J. [1 ]
机构
[1] Univ Nottingham, Dept Phys & Astron, Nottingham NG7 2RD, England
关键词
UNIFORM-PENALTY INVERSION; SPIN RELAXATION; NMR RELAXATION; 1ST KIND; DISTRIBUTIONS;
D O I
10.1021/ct3001393
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An algorithm based on Tikhonov regularization in generalized form is described to perform an inverse Laplace transform of multidimensional data without a non-negativity (NN) constraint for spectrum conditioning. Uniform penalty (UP) regularization is used to reduce the requirement for NN, and a further penalty is introduced for zero-crossing (ZC) of the spectrum. This ZC term is weighted with the slope of the curve, which does not prevent negative modes in the spectrum but makes nonphysical undershooting in the vicinity of narrow peaks more expensive. The performance of this algorithm is demonstrated using synthetic data, and the optimization of the free parameters for calculating the regularization matrix is discussed.
引用
收藏
页码:3473 / 3482
页数:10
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