title: Accurate scoring of non-uniform sampling schemes for quantitative NMR.
abstract: Non-uniform sampling (NUS) in NMR spectroscopy is a recognized and powerful tool to minimize acquisition time. Recent advances in reconstruction methodologies are paving the way for the use of NUS in quantitative applications, where accurate measurement of peak intensities is crucial. The presence or absence of NUS artifacts in reconstructed spectra ultimately determines the success of NUS in quantitative NMR. The quality of reconstructed spectra from NUS acquired data is dependent upon the quality of the sampling scheme. Here we demonstrate that the best performing sampling schemes make up a very small percentage of the total randomly generated schemes. A scoring method is found to accurately predict the quantitative similarity between reconstructed NUS spectra and those of fully sampled spectra. We present an easy-to-use protocol to batch generate and rank optimal Poisson-gap NUS schedules for use with 2D NMR with minimized noise and accurate signal reproduction, without the need for the creation of synthetic spectra.
authors: Department of Integrative Structural and Computational Biology and the Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA 92037, United States.
authors: Phillip C
authors: PC
authors: Aoto
authors: Department of Integrative Structural and Computational Biology and the Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA 92037, United States.
authors: R Bryn
authors: RB
authors: Fenwick
authors: Department of Integrative Structural and Computational Biology and the Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA 92037, United States.
authors: Gerard J A
authors: GJ
authors: Kroon
authors: Department of Integrative Structural and Computational Biology and the Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA 92037, United States. Electronic address: wright@scripps.edu.
authors: Peter E
authors: PE
authors: Wright
mesh_terms: D000465:Algorithms; D016477:Artifacts; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015233:Models, Statistical; D015203:Reproducibility of Results; D018401:Sample Size; D012680:Sensitivity and Specificity
keywords: NMR; NUS scoring function; Non-uniform sampling; Optimal NUS; Poisson-gap sampling; Quantitative NUS