interpretation of 2D NMR spectra ‐ perfection of 2D NMR spectraProfessor R. R. Ernst's outstanding contributions to 2D NMR theoriesstructure of an unknown compound ‐ deduced objectively using its 1H spectrumeach kind of 2D NMR spectrum ‐ having its own features...
Validation and refinement of expert systems: interpretation of NMR spectra as an application in analytical chemistry. Chemometrics and Intelligent Laboratory Systems, 12: 57–67.In this article we propose a strategy for the validation and improvement of expert systems in analytical chemistry. An ...
corrupted or missing data points, etc. User judgements in interactive processing of these data inevitably bias re- sults, often unintentionally. The aim of the system currently under develop- ment is the automation of part of this task for NMR spectra of proteins. Our hope is that automation ...
interpretation of infrared spectraNMR spectra, tool for identification of unknown structureIR spectra, used for comparison ‐ unknown sample with a standard sampleelementary knowledge of infrared spectroscopycharacteristic absorption frequencies of functional groups...
Bag of Peaks: interpretation of NMR spectrometry. The analysis of high-resolution proton nuclear magnetic resonance (NMR) spectrometry can assist human experts to implicate metabolites expressed by disease... Gavin,Brelstaff,Manuele,... - 《Bioinformatics》 被引量: 37发表: 2009年 Data and text ...
MUNIN: Application of three-way decomposition to the analysis of heteronuclear NMR relaxation data** MUNIN (Multidimensional NMR Spectra Interpretation), a recently introduced approach exploiting the mathematical concept of three-way decomposition , is pro... DM Korzhnev,IV Ibraghimov,M Billeter,.....
Billeter. Multiway decomposition of nmr spectra with coupled evolution periods. J. Am. Chem... D Malmodin,M Billeter - 《Journal of the American Chemical Society》 被引量: 119发表: 2005年 Multi-way Spatial Joins Using R-Trees: Methodology and Performance Evaluation We propose a new multi-...
A spectral holographic interpretation arises naturally in nuclear magnetic resonance (NMR) photography from either the intrinsic chemical shift anisotropy of the spin system or the field inhomogeneity due to the applied spatial encoding gradients. We can thus think of NMR photography as arising from a...
摘要: The closing round table of the meeting was focussed on the fundamental issues of calculating protein structures from NMR data, with special emphasis on the as yet unsolved problems of NMR protein structure determination 1 .DOI: 10.1007/978-1-4757-9794-7_29 被引量: 1 ...
Combinatorial problems posed by a method for computer-assisted structural interpretation of 13C NMR spectra based upon fragments consisting of a carbon atom and its alpha neighbors are discussed. The basic problem of generating all struc... AH Lipkus,ME Munk - 《Journal of Chemical Information &...