NMR Software Exercises

Software to Demonstrate NMR Concepts

  1. NMR Spin System Simulator. This exercise shows how the NMR Spin System Simulator can be used to demonstrate the rotating frame, pulse angle, pulse phase, and relaxation.

  2. FTNMR Simulator. This exercise shows how the FTNMR Simulator may be used to demonstrate how the FID develops and how it is related to the rotating frame model introduced with the Spin System Simulator. Includes how frequency is represented in the FID, the effect of T2 relaxation, the effect of pulse angle, and multiple spin systems.

  3. Cool Edit. This program is a waveform editor that may be used to create and manipulate audio FID's. This exercise introduces frequency, noise, sampling rate and resolution.

  4. Shimming Ain't Magic. The computer randomly scrambles the shim settings and you optimize.

  5. Virtual Spectrometer. You enter a spin system, set up an NMR experiment, acquire data, and process the FID.

  6. Mathcad. A series of mathematical simulations that demonstrate the Fourier Transform, Data acquisition parameters, quadrature detection and phase cycling.

Shift Prediction, Spectral Interpretation, and NMR Data

  1. ACD/CNMR. Calculates predicted carbon NMR spectrum for a chemical structure.

  2. ACD/HNMR. Calculates predicted proton NMR spectrum for a chemical structure.

  3. A Spectrum of Spectra and A Spectrum of Spectral Problems. CD-ROM databases of NMR, IR, and MS Data.

  4. Interpreted NMR Spectra - Widener University. This data provides examples of how different NMR experiments are used to provide structural information about a molecule.

  5. NMR Spectra of known compounds - Widener University. This data set provides NMR data for known compounds.

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

  7. SpecTool. Hypertext cards with information for interpreting spectroscopic data.

  8. gNMR. This program calculates a spectrum for a spin system. It can include second order interactions, chemical exchange, and spectral fitting. It includes a crude shift prediction routine.

  9. C-13 NMR Module. Calculates predicted carbon NMR shifts for a chemical structure.

  10. NMR Analyzer. Simulates an NMR spectrum for a spin system.

Software for NMR Data Processing

  1. MestRe-C. Freeware NMR data processing package.

  2. NUTS. Commercial NMR data processing package that can import many different file types.

  3. Win NMR. Bruker NMR data processing package.

Tutorial Software

  1. Proton NMR Basics. CD-ROM designed for schools without access to an instrument. Includes video clips and a brief overview of NMR.

  2. Introduction to Spectroscopy. DOS Based tutorial software. Includes a section on NMR. Interface is rather clumsy, but content is very good.

  3. Problem Solving in NMR Spectroscopy. DOS based program for NMR interpretation. Includes data and spectra for 50 compounds for interpretation.

This page is maintained by
Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013

Please send any comments, corrections, or suggestions to svanbram@science.widener.edu.

This page has been accessed 16977 times since 6/1/97 .
Last Updated Monday, May 26, 1997 10:59:37