Software to Demonstrate NMR Concepts

  1. Cool Edit.
    1. Syntrillium Software Corporation; P.O. Box 60274, Phoenix, AZ 85082-0274; email: Syntrill@aol.com; Shareware, $50 registration.

    2. Download COOL134A.ZIP (693k). Copy to desired directory and unzip. From Windows Program Manager add cool.exe as a new program item. For the more information or the latest version see the Cool Edit Homepage.

    3. Requires Microsoft Windows 3.1 or latter. Recommend 486/33 DX with a sound card. If you do not have a sound card, minimal performance is possible using the PC speaker and an appropriate driver (Download speak.exe. Run speak.exe to unzip. Install driver from windows control panel, drivers, add, unlisted, browse, then select directory with speak.exe).

    4. This is a waveform editor designed for editing sound files. It is useful for demonstrating and studying time domain signals, Fourier Transform, and signal processing. It includes the ability to set sampling rate and acquisition time, add noise, apply apodization functions (called envelopes), Fourier Transform and listen to a FID. This is useful for demonstrating acquisition parameters by listening to the sampled audio signal.

  2. FTNMR Simulator.
    1. Harold Bell; Chemistry Department, Virginia Tech, Blacksburg, VA 24061; HBELL@chemserver.chem.vt.edu; Freeware.

    2. Download VTFIDWIN.EXE (380k).. Copy to temp directory. Run to extract compressed files. Run SETUP.EXE from Windows to install. Erase files in temp directory.

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

    4. This program shows how the FID is produced and processed. The user enters the frequency and T1 relaxation for up to five nuclei. Then add noise, T2* relaxation, acquisition delay, pulse angle, number of scans, spectral window, quadrature, and number of data points. From this information the program develops a FID and displays the magnetization vectors in the rotating frame. After generating the FID, you may zero fill, apodize, and transform the signal. The frequency spectrum may be phase corrected and integrated. The program is easy to use and is well suited to lecture demonstrations or student use. Note: this program mixes the left and right hand rules in the "show vectors" display.

  3. Mathcad Documents.
    1. Mathcad 6.0 is required to view these documents (some are available in 5.0 format). MathSoft Inc.; 101 Main Street, Cambridge, MA 02142-1521; Tel: 617-577-1017. Cost $120 educational.
    2. Mathcad Documents are available for NMR and Fourier Transform.

  4. NMR-SIM.
    1. Bruker Instruments Inc; 19 Fortune Drive, Billerica, MA 01821; (508) 667-9580; e-mail: caj@bruker.com; Commercial Software.

    2. Contact Bruker for information.

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

    4. This program simulates an NMR spectrometer. The user sets up the spin system and the instrument. The spin system includes the chemical shift and coupling constants. The instrument settings include the spectrometer pulse sequence and data acquisition parameters. These parameters are setup with Bruker AMX commands. Based upon this information the program calculates a FID and exports it to Bruker's Win-NMR software for processing. The program can simulate very complex pulse programs including 2D experiments. This program is relatively complex and will take some time to learn. With clear directions it will be useful for students if they have prepared spin systems to use for the simulations.

  5. NMR Spin System Simulator. Version 1.0.
    1. Eugenio Alvarado; Escuela de Quimica, Universidad de Costa Rica, San Jose, Costa Rica; Freeware.

    2. Download NMRSPIN.ZIP (148k). Copy to directory and unzip. From Program Manager add sss.exe as new program item.

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

    4. This program displays the net magnetization vector in the rotating frame, an energy level diagram, and a density matrix. The program can model one spin, AX homonuclear or AX heteronuclear spin systems. The user sets the observed frequency for each nuclei, the T1 and T2* relaxation rates, and the coupling constants. Then apply different pulse sequences and observe the evolution of the spin system with the rotating vectors after the pulse. Note: this program uses the left hand rule.

  6. SAM (Shimming Ain't Magic)
    1. Acorn Software; 46560 Fremont Blvd. #418, Fremont, CA 94538; (510) 683-8595; e-mail: info@acornnmr.com; Cost $250.

    2. Demo available from Acorn Software.

    3. Requires Microsoft Windows 3.1 or latter and Win32s. Recommend a 486/33 DX or faster.

    4. This program simulates an NMR peak. The user can adjust shim's and observe their effect on the simulated signal. The program will also randomly scramble the shim settings for practice with shimming the magnet.

  7. Virtual Spectrometer
    1. Acorn Software; 46560 Fremont Blvd. #418, Fremont, CA 94538; (510) 683-8595; e-mail: info@acornnmr.com; Cost $250.

    2. Contact Acorn Software for information. A tutorial that shows many of the program's features is available at their web site.

    3. Requires Microsoft Windows 3.1 or latter and Win32s.

    4. This program is a part of NUTS (an NMR data processing package). Spin systems are defined in the simulation routine in NUTS and then loaded into the virtual spectrometer. The user can adjust the number of data points, the pulse width, the number of sweeps, the spectral window, the spectrometer offset, and the acquisition delay. The program generates an FID (noise included) which is played through the computer speakers. Then the user can process the data. The program is relatively easy to use and is ideal for introducing students to data acquisition and processing.

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 09:08:05
This page has been accessed times since 7/1/96 .