The Virtual NMR Spectrometer: What's new in ver 3.5?

Highlights of new features and bug fixes implemented in the Version 3.5 (beta) compared to the previous Version 3.0 (alpha):
  • Spin System Setup: now includes GraphMode module that allows an intuitive design of the spin system; contributions from different spins can now be weighted by the concentration of the corresponding molecular species (e.g. for experiments on mixtures of two or more molecules). 
  • Simulator:  Allows simulation of the effect of (random) experimental noise. Simulation of experiments with heteronuclei as directly observed nuclei. Simulation of 3D experiments.  
  • Data Processing: includes scaling factor, FCOR, for the first point in FID prior to Fourier Transformation; Reverse option, to reverse the spectrum along a selected dimension; Processing of Bruker data acquired using digital filtering (DQD).  
  • Visualization Modules:
    2D: A user-friendly 3D-View of a 2D spectrum allows easy zooming in on a desired region of the spectrum.
    3D: a completely new module that allows representation of a 3D spectrum as a cube and slicing it in various dimensions (currently in testing).
  • Shape Generator: now provides practically full flexibility in designing various shapes for RF pulses and gradients; Fixed bugs associated with representation of the excitation profile.
  • Interfaces with other software: export to and import from XWINNMR (Bruker) and export to NMRPipe (F.Delaglio, NIH) are now available.
  • 3D functionality: you can now simulate a 3D experiment. A 3D-processing and visualization module (in final testing) is also included in the package (see HNCO example in the tutorial). Alternatively, you can export your data to XWINNMR or NMRPipe for further processing and analysis.
  • Teaching Interface: We initiated creating a library of typical spin systems and molecular compounds, including amino acids with various isotope labeling schemes. 
  • Linux/Unix compatibility: Fixed several issues related to compatibility with data format in Linux/Unix. 
  • Work under multiple-user environment: developed a module that allows several users to share the same VNMR directory without running into a problem of conflicting modifications in critical data.
  • Data structure has been redesigned to accommodate simulation of 3D experiments and 3D-data handling

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Updated 01/29/2004.