Structure Analysis

Unravel molecular features by applying Structure Analysis Tools

TopSpin provides chemists and physicists with a number of valuable tools to
interpret spectra and relate them to a molecular structure.
 

Structure Analysis using TopSpin
  • Relaxation analysis (T1/T2)
    Gaussian / Lorentzian deconvolution of 1D and 2D spectra
     
  • Dynamic exchange lineshape analysis (DNMR),7 nuclei, chemical shifts and scalar couplings,mutual / non-mutualexchange
     
  • Solid state lineshape analysis: Computes various line shape models and fits them to spectra
     
  • Interactive and automatic multiplet analysis
     
  • Daisy spectrum simulation/ iteration to obtain accurate chemical shifts, couplings and linewidths. Uses multiplet analysis results or spin systems definitions in various formats
     
  • Integrated structure editor (2D) and viewer (3D)
     
  • Prediction of 1H and 13C NMR shifts from chemical structure including a complete molecular modelling system with a 3D structure editor (Perch option, requires special license)
     
  • Computation of the fids of 1D/nD experiments froma pulse program with acquisition parameters and a spin system using quantum mechanics
     
TopSpin - Structure Analysis
DNMR Analysis: Temperature dependent 1H NMR spectra of iPr2SIC in toluene-d8 in the temperature range of 280 - 360 K
DNMR Analysis: The methine spectrum region of the experimental iPr2SIC spectrum with one fitting curve