Spin computer-aided calculations

Computer-Aided Calculations of Spin-Hamiltonian Parameters... 

To aid in the analysis of NMR spectra, computer programs have been developed which solve the nuclear-spin secular equation.12 The input to these programs is the observed spectral data and initial guesses for the chemical shifts and coupling constants by an iterative process, accurate parameters are calculated. Programs are available from the Quantum Chemistry Program Exchange (Section 1.21). 

NMR ANALYSIS Inoue et al recently reported the relative chemical shift and coupling constant assignments of p-cyclodextrin at pD 3 and pD 10 with the aid of two-dimension 500 MHz H COSY experiments (38). These data provide initial values for computer spin calculation (Figure 11) although only approximate data based on the first-order analysis were shown. All spectral data were measured in 0.2N NaOD solution because of the limited solubility in neutral solution. Upon complexation with -cyclodextrin marked spectral changes were observed. The precise chemical shifts and coupling constants calculate from computer spin simulation are summarized in Tables IV and V. 

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