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Titlebook: Computer Assistance in the Analysis of High-Resolution NMR Spectra; P. Diehl,H. Kellerhals,E. Lustig Conference proceedings 1972 Springer-

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Foreword,ons of existing computer methods. This, in turn, prompted us to make comparisons between the basic NMR computer programs, to review further developments and to ponder the treatment of errors and the uniqueness of solutions. This latter problem has been puzzling indeed and merits more attention than
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The Calculation of an NMR Spectrum,not classically, if results are to be obtained which correspond to experimental reality. Microsystems are described with the aid of a so-called state or wave function ., the name of which will become plausible in the example given below. Magnitudes ., accessible by experiment (“observables”), are ca
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Analysis of Spectra, Unaided by a Computer,ns or possessing certain simplifying features such as symmetry or weak coupling. As shown in Chapter A, the mathematical operations to be performed during the analysis are, in most cases, too numerous and too complex to be carried out “by hand”. The methods of analysis by hand, developed before comp
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Developments of the Basic Computer Programs,tion. To follow the purpose of this monograph, we shall describe only those modifications and extensions of the basic programs, which involve more than programming technicalities. Some of the developments include the introduction of concepts common to often-encountered spin systems, such as breakdow
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Comparison of the Iterative Methods,g and the mathematics of the iteration itself. The input is in the form either of energy levels or of line frequencies; for the iteration proper either a “pure least-squares” method is used or the assumption . is made (see Eqs. (C.4) and (C.13)). The combination of these features leads to four funda
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Double Resonance,as in double-resonance experiments changes are generated in the normal spectra by the additional application of a second radiofrequency field . cos.. As pointed out in Sections B.2and C.3.2, the double-resonance methods “complete decoupling” .≫.) and “tickling” ., where. is the width of the irradiat
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