Shift Prediction and Spectral Interpretation Software


  1. ACD/CNMR and HNMR
    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 cost: $3,750, $745 Academic.

    2. Demo available from Advanced Chemistry Development. This web site also includes a Java based version of the software that may be used via the web (Interactive Lab).

    3. Requires Microsoft Windows 3.1 or latter and 14 MB free disk space (each program, 28 MB total). Recommend a 486/33 DX or faster and 8 MB RAM.

    4. These are very easy to use NMR shift prediction programs for 13C (CNMR) and 1H (HNMR). You draw a chemical structure and send it to the NMR routine. The program generates a spectrum from shift tables. The program includes proton decoupling, spectrometer frequency, spectral editing, integration and solvent peaks.


    5. C-13 NMR Module.
      1. Softshell International; 1600 Ute Avenue, Grand Junction, CO 81501-4614; (970)242-7502; E-mail: info@softshell.com; Cost $149, $99 educational.

      2. Contact Softshell for information.

      3. Requires ChemWindow 3.0.2 or latter, 386 PC, Windows 3.1, and 4 MB RAM. Available in bundle with ChemWindows for $699, $399 educational. Macintosh version is available.

      4. Review: Van Bramer, S.E. Concepts in Magnetic Resonance, 1997, 9, 61-62.

      5. Assigns 13C chemical shift to structure drawn with ChemWindows. The user draws a chemical structure with ChemWindow and then the program assigns 13C chemical shifts based upon chemical shift tables.


    6. gNMR
      1. Cherwell Scientific Publishing Ltd ; The Magdalen Centre, Oxford Science Park, Oxford OX4 4GA, Great Britain; +44 (0)1865 784800; e-mail: info@cherwell.com. Distributed in the US by Softshell International, 1600 Ute Avenue, Grand Junction, CO 81501-4614; (970)242-7502; e-mail: info@softshell.com. Cost$499, $399 academic..

      2. Demo version available from Softshell or Cherwell

      3. Windows version requires Win32s, Windows NT or Windows 95. Recommend a 486/33 DX or faster. Macintosh version requires 4 MB RAM, MacOS 6.0.5 or above a MC68020 (or higher) processor. A math co-processor is recommended. PowerMac version is available.

      4. This is an NMR spectrum simulator. It can simulate spectra for many different nuclei, import chemical structures and predict shifts (I tried 13C and 1H), you may also enter shifts and coupling constants in a table. Based on these shifts and coupling constants the program generates a spectrum.


      5. Hyper NMR.
        1. HyperCube Inc.; 419 Phillip Street, Waterloo, Ont. N2L 3X2, Canada; (800) 960-1871; Email: info@hyper.com; Cost $995 commercial, $695 academic.

        2. Slideshow demo available from Hypercube.

        3. Requires 386 DX or faster PC with 4 MB RAM and Windows 3.1. Recommend 120 MHz pentium with 16 MB RAM. A Math Coprocessor (DX Chip) is required. Hyperchem or Mopac is needed to produce molecule files for input.

        4. Reviewed Anal. Chem. 67, 1995, 541A.

        5. A priori prediction of the NMR spectrum from the molecular structure. Imports Hyperchem (*.HIN) or Mopac Z-matrix (*.ZMT) molecular structure files. The user selects the NMR active atoms in the structure. The program calculates the NMR chemical shifts and coupling constants from the electronic structure of the molecule. The information is presented in tables or as a simulated spectrum. It is important to note that these spectra are calculated from the electronic structure, not from tables of chemical shifts. As a result this software is a very computationally intensive. Even modest size molecules require additional RAM and memory errors are common even with modest size molecules. The program will calculate 1H, 13C, 15P, 19F, and 31P NMR.


      6. NMR Analyzer. V 3.0.
        1. Jacobo Cruces Colado; Department of Organic Chemistry, University of Santiago de Compostela, Santiago 15706, Spain; Freeware.

        2. Download NMR_AN.ZIP (108k). Copy to directory and unzip. From Program Manager add nmr.exe as new program item. Requires VBRUN100.DLL (271k). Set your browser to save *.dll files and copy to directory.

        3. Requires Microsoft Windows 3.1 or latter. Recommend a 486/33 DX or faster.

        4. This program simulates the NMR spectrum for a system of up to 7 spins. The user enters chemical shift and coupling constants for the system, sets the spectrometer frequency, and the spectral linewidth. The program then calculates and displays a simulated spectrum.


      7. SpecTool.
        1. Chemical Concepts. Boschstrasse 12 D-69469, Weinheim, Federal Republic of Germany; 49 (6201) 606 433; e-mail: marketing@cc.vchgroup.de. Cost $899, $599 academic.

        2. Contact spectool@cc.vchgroup.de for information.

        3. The Windows version requires 8 MB Ram and 15 MB of hard disk. Recommend a 486/33 DX or faster. The Macintosh version requires 3 MB RAM and 35 MB hard disk (10 MB for minimum version).

        4. Reviewed: Van Bramer, S.E. Concepts in Magnetic Resonance, 1997, 9, 115-116.

        5. Spectool is a hyperlinked toolbook that includes interpretation tools, correlation tables, interpretation data, and spectra for MS, H-1 NMR, C-13 NMR, IR, and UV spectroscopy. This is a good resource to help interpret unknown spectra and to assign shifts for known compounds.


        6. A Spectrum of Spectra and A Spectrum of Spectral Problems.
          1. Sumbelt R&T, Inc. 1946 S 74 E. ave., Tulsa, OK 74112-7716. e-mail: chem_rat@centum.utulsa.edu. Cost ca $200.

          2. Requires CD-ROM (Mac or PC).

          3. H-1 NMR, C-13 NMR, and IR spectra. "A Spectrum of Spectra" includes 164 organic compounds. "A Spectrum of Spectral Problems" includes a total of 200 problems with IR, H-1 NMR, C-13 NMR, MW, MS (or elemental composition). NMR Data is from a 200 MHz instrument. IR data is from an FT-IR instrument. Spectra were scanned and saved as graphics files. The CD-ROM includes both gif and tif formats with software to view files.


        7. NMR Data on the Web
          1. FTNMR FID Archive - Pacific Lutheran University NMR spectra (H-1, C-13, APT, and DEPT)of organic compounds in NUTS format.

          2. Interpreted NMR Spectra - Widener University. This data provides examples of how different NMR experiments are used to provide structural information about a molecule. Experiments include H-1, selective homonuclear decoupling, C-13, coupled C-13, gated decoupling, inverse gated decoupling, DEPT, APT, COSY, HETCOR, NOESY, and T1 Inversion Recovery.

          3. NMR Spectra of known compounds - Widener University. This data set provides NMR data for known compounds. Data is available as FID (in NUTS file format), spectra (in NUTS file format), spectra (in JCAMP file format) and spectra (in GIF file format) for a set of known compounds.

          4. NMR Spectra of unknown compounds - Widener Unviersity. This data set provides H-1 and C-13 FID (in NUTS format) for 20 unknown compounds.

          5. SDBS Integrated Spectral Data Base System for Organic Compounds - National Institute of Materials and Chemical Research, Tsukuba, Ibaraki 305, Japan. Database of ca 10,000 compounds. MS, H-1 NMR and C-13 NMR spectra available as GIF images. NMR Spectra include assignments.


        8. WinDNMR: Dynamic NMR Spectra for 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 $50.

          2. Contact JCE Software for Information.

          3. Requires Microsoft Windows 3.1 or latter.

          4. Reviewed J. Chem Educ. 72, 1995, 1086.

          5. NMR spectrum simulator. Input splitting pattern, coupling constants etc,



        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: Tuesday, July 02, 1996 9:51:37 PM
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