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A simple method for the fitting of baselines and resonance peaks in NMR spectroscopy

1981; Elsevier BV; Volume: 44; Issue: 2 Linguagem: Inglês

10.1016/0022-2364(81)90164-5

1557-8968

Wolfgang Dietrich, Reinhard Gerhards,

Advanced MRI Techniques and Applications

Abstract For the quantitative interpretation of NMR spectra it is necessary to evaluate the parameters of the resonance lines, such as the exact line position (for chemical shifts or determination of coupling constants), the linewidth (e.g., for chemical exchange studies), or the area beneath the resonance peak (for relaxation and kinetic experiments). The fitting of Lorentzians is only possible after correction of the baseline, and a least-squares procedure for linearization and correction of baselines is presented. Under the assumption that the lineshape in high-resolution NMR spectroscopy is Lorentzian, a simple method for the calculation of the peak parameters is deduced. The calculation routine described is only intended to fit non-overlapping resonance lines, as usually observed in 13C NMR spectra under proton noise decoupling conditions. The algorithm described is about 10 times faster than the usual iterative procedures, although the quality of the fit is comparable.