NMR/ESR Software

NMR

• NMRShiftDB

  NMRShiftDB is a web database for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (currently only for carbon) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The NMRShiftDB software is open source, the data is published under an open content license.

• Spectroscopic Tools

  (provided by the group of Prof. Kleinpeter, University of Potsdam; ¹H-Wizard, ¹³C shift calculation, line shape analysis, and more)

• SDBS - Integrated Spectral Data Base System for Organic Compounds

  Japanese site, very useful, free! "Poor man's SpecInfo".

• NMR server of the University of York

  ==> you will find many links to software packages there!

  Peter Lundberg's "Compilation of Educational NMR Software"

  ==> the most comprehensive compilation of NMR (and MRI/ESR) software. Current version: V 1.7.1 (Sept. 16, 1997; no updates since then, unfortunately).

  Bruker software

  NUTS - NMR processing and simulation software

  GAMMA

  ==> Scott Smith's software package for on-line simulation of 1D and 2D spectra (all magnetically active isotopes!); line shape simulation; simulation of solid state spectra; simulation of Bloch magnetization trajectories. Highly useful!

  J. Chem Educ. Software

  ASSASSIN

  -->A Constraint Based Assignment System for Protein 2D-NMR

  gNMR

  (NMR simulation program for all isotopes, also spin > 1/2; full iteration, based on assignment or lineshape analysis; simulation of chemical exchange spectra)

• Cherwell Scientific Publishing

• NMR and Chemistry Software

• ACD Advanced Chemistry Development Inc.

• MestRe-C NMR Data Processing

  Current versions: C 2.3 (1D-spectra), C nD 1.1.1 (2D-spectra), June 16, 2000

• GIFA NMR Data Processing

• CSEARCH-Server

  by Prof. W. Robien, University of Vienna, Austria ---> online calculation of ¹³C-spectra by using the HOSE code

• 

  ViewSpec

  A simple and easy-to-use program to compare (NMR)-spectra, written by A. and E. Haupt;

ESR

• EPR Simulation Software for Macs

• PEST - Public EPR Software Tools

• Peter Lundberg's "Compilation of Educational NMR Software"

This page is maintained by Walter Bauer. Please send any comments, suggestions, informations about new NMR/ESR software etc. to bauer@chemie.uni-erlangen.de. Thank you!

May 09, 2007

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