|
This program was written specifically to demonstrate important concepts in NMR spectroscopy. Varying spectral parameters to make a dynamic presentation of the resulting spectral changes aids in understanding
the more complex aspects of NMR spectroscopy. In particular, the relationship between the appearance of a spectrum and the NMR parameters (chemical shift, coupling constants, and line width) can be more easily grasped if the effects of changes in these parameters can be viewed continuously. The program includes on-line help and is very easy to use.
Simulated spectrum from WinDNMR.
Other major program features include:
- Simulation of AB, AB2, ABX, ABC, ABCD, AABB, AAXX patterns.
- First Order Multiplets of a nucleus coupled to others (e.g., the A part of AM3X4 or AMXY4 spectra).
- Spectra can be displayed in stick form or as Lorenzian lines.
- Spectral parameters are easily modified in a variety of ways.
- Full line-shape calculations of Dynamic NMR (DNMR) of 2 exchanging singlets (2-Spin), 3 exchanging singlets (3-Spin), and 2 pairs of 2-spin systems are possible.
- Up to 10 simulations can be saved and restored.
Spectra produced by PCNMR for Windows (1) can be loaded, displayed, and printed by WinDNMR. The spectra must have been Fourier transformed; WinDNMR cannot work with FID's. For accurate estimation of NMR parameters, any of the simulations can be performed while an experimental spectrum is on the screen. Difference spectra (Spectrum Simulation) are very useful for accurate Dynamic NMR line-shape fitting. Spectra, simulated spectra, and/or difference spectra can be copied to the Clipboard for transfer to other programs or printed directly.
Here are some frequently asked questions that can be addressed with WinDNMR:
- Why are the intensities of many multiplets distorted?
- Why don't equivalent nuclei show coupling to each other?
- Does it matter if coupling constants are positive or negative?
- Does coupling between equivalent nuclei affect the spectrum?
|
Citation
