Directory of Software Resources

Home > Science > Chemistry > Nuclear Magnetic Resonance > Software

Subcategories

• Assignment Software
• Prediction Software
• Processing Software
• Simulation Software
• Spectrometer Operation
• Structure Calculation Software

Resources in This Category

• Ad Bax Group and NIH

  http://spin.niddk.nih.gov/bax/software/
  TALOS Program, NMRPipe, SSIA, and PALES software. Articles with contact information.

• Advanced Chemistry Development

  http://www.acdlabs.com/
  Provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, MS, drawing and modeling, chromatography, naming, comprehensive databases and predictions.

• Chemical shift (J) to Dihedral angle converter

  http://www.jonathanpmiller.com/Karplus.html
  This is a web-based program that converts the chemical shift from NMR spectra to the dihedral (torsional) angle to assist in molecular modelling which uses the Karplus equations to perform the calculations.

• Dmfit and EditNMR Programs

  http://crmht-europe.cnrs-orleans.fr/dmfit/
  The Dmfit programs enables fitting of solid state (and liquid) NMR spectra, including 1D and 2D datasets. Edit NMR program : file Viewer for NMR files.

• GAMMA

  http://gamma.ethz.ch/
  C++ library for simulation of Magnetic Resonance experiments.

• iNMR

  http://www.inmr.net/
  A complete set of instructions, manuals, tips and tricks about using the software called iNMR, which is available in two versions: for Mac OS X (10.4 or higher) and for Windows (Vista or higher).

• Linux4Chemistry

  http://www.linux4chemistry.info/
  Linux software for chemistry: molecular modeling, visualization, graphics, quantum mechanics, dynamics, kinetics, simulations, NMR Structure elucidation.

• Mathcad

  http://science.widener.edu/svb/nmr/mcad_nmr.html
  Documents for Teaching NMR

• Mestrelab Research

  http://mestrelab.com/
  Mestrelab develops Mnova (former MestReC); a NMR and Mass Spectroscopy (LC/GC/MS) processing and analysis software suite for chemists and educators

• NMR pipe

  http://spin.niddk.nih.gov/bax/software/NMRPipe/
  A very easy to use NMR data processing software package.

• NMR software

  http://nmrl.ioc.ac.ru/software.htm
  CALM is a DOS-based program for iterative analysis of high resolution NMR-spectra. And Coder 7 is a universal multi format NMR data converter. Handles both FIDs and spectra.

• Quantitative NMR

  http://tigger.uic.edu/~gfp/qnmr/
  A group offering a software package and method of analysis that puports to give quantitative and qualitative information . Methodology is called qNMR.

• relax

  http://nmr-relax.com/
  A program for analyzing NMR data for the study of the dynamics of proteins and other macromolecules.

• Relax wiki

  http://wiki.nmr-relax.com/Main_Page
  The community-run support site for relax, a program for the study of molecular dynamics using experimental NMR data.

• Roland Stenutz's Homepage

  http://www.stenutz.eu/conf/jhh.html
  A few nice Karplus and Pachler calculators. Downloadable

• Software by Klaus Eichele

  http://anorganik.uni-tuebingen.de/klaus/soft/index.php
  Several useful and important packages for NMR, simulation, JCAMP data repair, GETUXNMR, SpecMake and SpecPlot.

• Software packages developed at the CMRR

  http://www.cmrr.umn.edu/downloads/index.shtml
  Stimulate - multifunctional image analysis tool, PhysioFix - adjust for respiration and cardio effects, PhysioFix for Matlab, Cluster_prob - clustered pixel probability, Sarcalc - energy used by your pulse sequence, MTM - Multi-Taper Methods for signal/noise analysis, FAST MAP - magnet shimming tool, NMR Kitchen - software based on product operator calculation

• Spartan - calculated and experimental NMR spectra

  http://www.computational-chemistry.co.uk/Spectroscopy.html
  Wavefunction Spartan is a general purpose chemistry software tool that includes a feature to calculate NMR spectra.

• SPSCAN

  http://www.personal.uni-jena.de/~b1glra/spscan/manual/
  SPSCAN supports semi-automatic assignment of NMR spectra of biological macromolecules. The program is written in C++ for UNIX computers with X-Window interface.

• VeSPA integrated NMR software suite

  http://scion.duhs.duke.edu/vespa/
  Home of VeSPA, an open source, integrated NMR pulse design, spectral simulation and spectral fitting package

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