NMR Data Processing Software


  1. ACD SpecMan
    1. Advanced Chemistry Development Inc; 141 Adelaide St. West, Suite 1501, Toronto, Ontario M5H 3L5, Canada; (800) 304-3988; e-mail: info@acdlabs.com Cost: Pricing changes so I will not give numbers here. In general, the most recent version is expensive (several thousand dollars), ACD frequently makes an older edition available at much lower cost (currently about $500), and demo versions are usually available. A freeware version is available that just reads processed spectra for viewing.

    2. Requires Microsoft Windows 3.1 or latter, 486, 16 MB RAM, 33 MB HD. I would recommend 100 MHz pentium with 32 MB RAM and Win95 or better.

    3. This is a very easy to use NMR processing package. The user interface is quite intuitive and it is easy to use without looking at the manual. The typical processing features; FT, phase, integration, peak picking, baseline correction, and shift reference are all easy to use and intuitive. In addition, the processing package is integrated with ACD's easy to use ChemSketch structure drawing program. This allows users to draw the structure, attach it to the spectrum, and then assign peaks to the structure. In the standard version, this assignment is done manually. Users may purchase a version that automatically assigns peaks using the NMR predicition software from ACD. After the structure is assigned to the peaks, the program displays a table with the assignment, the assignment is shown on the spectrum, and holding the mouse over a peak or a part of the structure will highlight the assignment. This feature makes it very easy to show a fully interpreted NMR spectrum.


    4. MestRe-C 1.0 (Magnetic Resonance Companion) for WINDOWS 95
      1. F. Javier Sardina, Departamento de Quimica Organica, Universidad de Santiago de Compostela, 15706 Santiago de Compostela, SPAIN, qojskd@usc.es. Freeware.

      2. Download program from:http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html

      3. Requires Windows 95.

      4. This is a freeware data processing program. It reads files from Bruker, Varian and NUTS formats. Includes Apodization, FT, Phase and baseline correction, peak pick and integration. Although it does not include all the features of a commercial program, it is capable of preforming basic processing and is ideal for student use.


    5. NUTS.
      1. Acorn Software; 46560 Fremont Blvd. #418, Fremont, CA 94538; (510) 683-8595; Cost 1D $499, 2D $750.

      2. Demo version available from Acorn Software.

      3. Requires Windows 3.1 (With Win32s), Windows NT, or Windows 95 and a math coprocessor. Recommend 486/33 DX or faster with 8 MB RAM.

      4. Review; Van Bramer, S.E. Concepts in Magnetic Resonance, 1996, 8, 295-296.

      5. This is a full NMR data processing package. It will import data in most spectrometer formats. The user can then zero fill, apply apodization functions, transform, smooth, integrate, and phase correct the data. The interface is relatively easy to use with a set of pull down menus or using two letter commands. The program also allows the user to simulate a spin system by entering the chemical shifts and coupling constants. This simulated spectrum may be matched to an observed spectrum using a simplex optimization routine. Students at Widener use this program for processing data from our QE-300.


    6. PCNMR 4 Windows.
      1. JCE Software; Department of Chemistry, University of Wisconsin Madison, 1101 University Avenue, Madison, WI 53706-1396; (608)262-5153; e-mail: jcesoft@macc.wisc.edu. Cost $250.

      2. Demo available from JCE Software.

      3. Requires Microsoft Windows 3.1 or later. Math coprocessor is highly recommended.

      4. Review; Journal of Chemical Education, 1994, 71, 558-559.

      5. This is an NMR data analysis program.


    7. Win NMR
      1. Bruker Instruments Inc. 19 Fortune Drive, Billerica, MA 01821, (508) 667-9580. e-mail: caj@bruker.com; commercial software.

      2. Contact Bruker Instruments Inc for Information.

      3. Requires Microsoft Windows 3.1 or latter. Recommend 486/33 DX or faster with 8 MB RAM.

      4. This program is a full NMR data package. It imports Bruker data files or data produced by Bruker's NMR-SIM program. 1D and 2D versions available.

      5. A demo version is available for teaching. This includes a limited data set, but will not import additional data. Follow the directions in the ttool.readme file.

    This page is maintained by
    Scott Van Bramer.
    Department of Chemistry
    Widener University
    Chester, PA 19013
    svanbram@science.widener.edu

    Suggestions or comments are welcome.
    Last Updated: Monday, May 26, 1997 10:44:18
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