Deterministic schedules for robust and reproducible non-uniform sampling in multidimensional NMR.
We show that a simple, general, and easily reproducible method for generating non-uniform sampling (NUS) schedules preserves the benefits of random sampling, including inherently reduced sampling artifacts, while removing the pitfalls associated with choosing an arbitrary seed. Sampling schedules are generated from a discrete cumulative distribution function (CDF) that closely fits the continuous CDF of the desired probability density function. We compare random and deterministic sampling using a Gaussian probability density function applied to 2D HSQC spectra. Data are processed using the previously published method of Spectroscopy by Integration of Frequency and Time domain data (SIFT). NUS spectra from deterministic sampling schedules were found to be at least as good as those from random schedules at the SIFT critical sampling density, and significantly better at half that sampling density. The method can be applied to any probability density function and generalized to greater than two dimensions.
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. meddy@mit.edu
Matthew T
MT
Eddy
David
D
Ruben
Robert G
RG
Griffin
Judith
J
Herzfeld
D016477:Artifacts; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D018401:Sample Size