INFOS: spectrum fitting software for NMR analysis.
Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.
Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland. alsi@nmr.phys.chem.ethz.ch.
Albert A
AA
Smith
D000465:Algorithms; D019295:Computational Biology / Q000379:methods / Q000592:standards; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D015203:Reproducibility of Results; D012984:Software
Data analysis; Multi-dimensional NMR; Quantitative NMR; Spectrum fitting