Examples of marginal resolution of NMR relaxation peaks using UPEN and diagnostics.
The multiexponential inversion program UPEN by the authors [J. Magn. Reson. 1998; 132: 65-77; Ibid. 2000;147:273-85] employs negative feedback to a regularization penalty to implement variable smoothing when both sharp and broad features appear on a single distribution of relaxation times. This allows a good fit to relaxation data that correspond to a sum of decaying exponentials plus random noise, but it usually does not give a good fit to data that are distorted by systematic errors from instrument problems, which can cause erroneous "resolution" or erroneous non-resolution of peaks. UPEN provides a series of diagnostic parameters to help identify such data problems that can lead to interpretation errors, and, in particular, to warn when a close call on the resolution or non-resolution of nearby peaks might be questionable. Examples are given from a series of T(2) data sets from desiccated bone samples, with examples where the presence of two peaks is required by good data, examples where the presence of two peaks is negated by good data, and examples where the resolution or non-resolution of peaks cannot be trusted because of instrumental distortions revealed by UPEN diagnostic parameters. It is suggested that processing relaxation data with UPEN in nearly real time could permit retaking data while a sample is still available if the diagnostic parameters show instrumental problems.
Borgia
G C
GC
University of Bologna, Dept. of ICMA, Viale Risorgimento 2, 40136, Bologna, Italy.
Brown
R J
RJ
Fantazzini
P
P
D001842:Bone and Bones / Q000737:chemistry; D019937:Diagnostic Techniques and Procedures; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D012984:Software