Lineshape iterative

With Deconvolution 1 you have access to a fully automatic and interactive mode. In the automatic mode only the region used for deconvolution and a few optional parameters (type of lineshape. number of peaks,. ..) may be set. Whilst the interactive mode allows you to set the initial values for the parameters controlling the iterative fitting process and to create, edit and delete peaks. 

Technique Domain Restricted to Lorentzian lineshape Uses prior knowledge Starting values required Iterative Scaling with N Underlying principle Robustness... 

Data from ref. 61 l4N spectra at 4-3345785 MHz ( 0-5 Hz), sample temperature 30 2°C concentric spherical sample containers are used in order to eliminate bulk susceptibility effects on shifts and signal shape external standards are used, CH3NO, (neat liquid) and, for signals within 15 ppm of that of neat CH,N02, tetranitromethane (neat liquid) reported shifts represent values obtained from iterative fitting of theoretical and experimental lineshapes using a differential saturation method, ref. 63, reported errors are standard deviations for the fitting of at least 200 data points, and represent 68% confidence limits for shifts which are recalculated from values referred to C(N02)4, the error of the shift of C(N02)4 relative to 0H,NO2 is included. 

The baseline value nbase is determined by comparison to the initial simultaneous n and k fit (no KKT), which matches most of the spectrum both at and away from the absorption peaks. The k spectrum and its spectrum determined by KKT are then used as the initial values in the next iteration of the fitting procedure. The resultant k spectrum is again transformed to determine the n spectrum and the procedure iterated until the input and output spectra differ negligibly. Throughout the fitting procedure, no approximations are made regarding the lineshape of any absorptions. 

Starting from this parameter set g, A and Pi were varied iteratively. The lineshape was chosen to be Gaussian. Although the fitting thus obtained was satisfactory, formula (3)... 

The deconvolution procedure is typically repeated iteratively in order to obtain the best results. At iteration, the lineshape is adjusted in an attempt to provide narrower bands without excessive distortidhv There are three parameters that can be adjusted to tune, the... 

The static (or slow MAS) spectra can be simulated assuming modes and frequencies for independent mechanisms of re-orientation, and simulations proceed iteratively to match the spectra. Several computer codes are available to perform the simulation, while some groups calculate spectra directly from analytical functions. wideline NMR studies have been applied to many adsorbate-microporous solid systems, including both physisorbed and chemisorbed species. The lineshape-matching process can sometimes be ambiguous, so that additional constraints on the possible mechanisms of motion, such as those provided by molecular dynamics or (time-averaged) by crystallography, are very helpful. 

A review entitled New phosphorus-tellurium heterocycles in the quasi-binary system RP/Te , which contains and Te NMR data, has appeared. H/ H isotope effect on the translational and rotational motion of liquid water and ammonia has been assessed by NMR measurements.The diffusion of ammonia in binary mixtures has been investigated using the pulsed-field gradient technique. A quantitative structure-property relationship of the P NMR chemical shifts has been developed for a large set of phosphines.The NMR spectrum of [P(CF3)2] has been analysed as X3MAY3 and determined.An iterative lineshape analysis of N NMR spectra of [N3] has been described. and P NMR studies of a liquid-crystalline cyclotriphos-... 

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