Biomaterial Database

Theory and application of the maximum likelihood principle to NMR parameter estimation of multidimensional NMR data. 1995

R A Chylla, and J L Markley

Department of Biochemistry, University of Wisconsin-Madison 53706, USA.

A general theory has been developed for the application of the maximum likelihood (ML) principle to the estimation of NMR parameters (frequency and amplitudes) from multidimensional time-domain NMR data. A computer program (ChiFit) has been written that carries out ML parameter estimation in the D-1 indirectly detected dimensions of a D-dimensional NMR data set. The performance of this algorithm has been tested with experimental three-dimensional (HNCO) and four-dimensional (HN(CO)-CAHA) data from a small protein labeled with 13C and 15N. These data sets, with different levels of digital resolution, were processed using ChiFit for ML analysis and employing conventional Fourier transform methods with prior extrapolation of the time-domain dimensions by linear prediction. Comparison of the results indicates that the ML approach provides superior frequency resolution compared to conventional methods, particularly under conditions of limited digital resolution in the time-domain input data, as is characteristic of D-dimensional NMR data of biomolecules. Close correspondence is demonstrated between the results of analyzing multidimensional time-domain NMR data by Fourier transformation, Bayesian probability theory [Chylla, R.A. and Markley, J.L. (1993) J. Biomol. NMR, 3, 515-533], and the ML principle.

UI	MeSH Term	Description	Entries
D008962	Models, Theoretical	Theoretical representations that simulate the behavior or activity of systems, processes, or phenomena. They include the use of mathematical equations, computers, and other electronic equipment.	Experimental Model,Experimental Models,Mathematical Model,Model, Experimental,Models (Theoretical),Models, Experimental,Models, Theoretic,Theoretical Study,Mathematical Models,Model (Theoretical),Model, Mathematical,Model, Theoretical,Models, Mathematical,Studies, Theoretical,Study, Theoretical,Theoretical Model,Theoretical Models,Theoretical Studies
D009682	Magnetic Resonance Spectroscopy	Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING).	In Vivo NMR Spectroscopy,MR Spectroscopy,Magnetic Resonance,NMR Spectroscopy,NMR Spectroscopy, In Vivo,Nuclear Magnetic Resonance,Spectroscopy, Magnetic Resonance,Spectroscopy, NMR,Spectroscopy, Nuclear Magnetic Resonance,Magnetic Resonance Spectroscopies,Magnetic Resonance, Nuclear,NMR Spectroscopies,Resonance Spectroscopy, Magnetic,Resonance, Magnetic,Resonance, Nuclear Magnetic,Spectroscopies, NMR,Spectroscopy, MR
D011506	Proteins	Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein.	Gene Products, Protein,Gene Proteins,Protein,Protein Gene Products,Proteins, Gene
D003198	Computer Simulation	Computer-based representation of physical systems and phenomena such as chemical processes.	Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D000465	Algorithms	A procedure consisting of a sequence of algebraic formulas and/or logical steps to calculate or determine a given task.	Algorithm