JCE Software, 3D2: WinDNMR

WinDNMR: Dynamic NMR Spectra for Windows

Hans J. Reich
University of Wisconsin-Madison, Madison, WI 53706-1396

Note:
This program is included in the Advanced Chemistry Collection (SP-28).

To Order Advanced Chemistry Collection

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?
Hardware and Software Requirements
Programs in Series D of JCE: Software require Microsoft Windows version 3.1 or later and associated hardware as defined by Microsoft. We recommend an IBM-PC or compatible computer with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or Super VGA adapter with a compatible color monitor. DOS 5.0 or later is highly recommended. Supplied on 3.5-in. disks. There are additional requirements as noted below.
Literature Cited

Bemis, J. M., PCNMR for Windows, J. Chem. Educ.: Software, 1994, SP 7.

First Published: March 1996
Citation: Reich, H. J. . WinDNMR: Dynamic NMR Spectra for Windows J. Chem. Educ. Software 3D2
Keywords: Lecture Aid; Computer Room; Instructor; Organic; Physical; NMR

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Last Updated: July 19, 2001
Created: December 3, 1996 Created by: J. L. Holmes
Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.



WinDNMR: Dynamic NMR Spectra for Windows
Hans J. Reich University of Wisconsin-Madison, Madison, WI 53706-1396

Note:	This program is included in the Advanced Chemistry Collection (SP-28). To Order Advanced Chemistry Collection

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? Hardware and Software Requirements Programs in Series D of JCE: Software require Microsoft Windows version 3.1 or later and associated hardware as defined by Microsoft. We recommend an IBM-PC or compatible computer with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or Super VGA adapter with a compatible color monitor. DOS 5.0 or later is highly recommended. Supplied on 3.5-in. disks. There are additional requirements as noted below. Literature Cited Bemis, J. M., PCNMR for Windows, J. Chem. Educ.: Software, 1994, SP 7.


News \| Issues \| CD-ROM / Video \| Find It! \| Technical Support \| For Authors
JCE Online \| Journal \| Software \| Internet \| Happenings \| About JCE \| Contact JCE

Last Updated: July 19, 2001 Created: December 3, 1996	Created by: J. L. Holmes Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.