title: Absolute Minimal Sampling in High-Dimensional NMR Spectroscopy.
abstract: Standard three-dimensional Fourier transform (FT) NMR experiments of molecular systems often involve prolonged measurement times due to extensive sampling required along the indirect time domains to obtain adequate spectral resolution. In recent years, a wealth of alternative sampling methods has been proposed to ease this bottleneck. However, due to their algorithmic complexity, for a given sample and experiment it is often hard to determine the minimal sampling requirement, and hence the maximal achievable experimental speed up. Herein we introduce an absolute minimal sampling (AMS) method that can be applied to common 3D NMR experiments. We show for the proteins ubiquitin and arginine kinase that for widely used experiments, such as 3D HNCO, accurate carbon frequencies can be obtained with a single time increment, while for others, such as 3D HN(CA)CO, all relevant information is obtained with as few as 6 increments amounting to a speed up of a factor 7-50.
authors.affiliation: Campus Chemical Instrument Center, The Ohio State University, 460 W. 12th Avenue, Columbus, OH, 43210, USA.
authors.forename: Alexandar L
authors.identifier: 0000-0003-4474-7141
authors.initials: AL
authors.lastname: Hansen
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH, 43210, USA. bruschweiler.1@osu.edu.|Campus Chemical Instrument Center, The Ohio State University, 460 W. 12th Avenue, Columbus, OH, 43210, USA. bruschweiler.1@osu.edu.|Department of Biological Chemistry and Pharmacology, The Ohio State University, 1060 Carmack Road, Columbus, OH, 43210, USA. bruschweiler.1@osu.edu.
authors.forename: Rafael
authors.initials: R
authors.lastname: Brüschweiler
mesh_terms: D000465:Algorithms; D001122:Arginine Kinase / Q000737:chemistry* / Q000378:metabolism; D005583:Fourier Analysis; D019906:Nuclear Magnetic Resonance, Biomolecular; D025801:Ubiquitin / Q000737:chemistry*
chemical_list: D025801:Ubiquitin; D001122:Arginine Kinase
keywords: NMR spectroscopy; minimal sampling; non-linear least-squares time-domain fitting; protein structures