NMR Software

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Please find complete listing of NMR software here.

This page is for collecting references on NMR and related software. Information that should be placed here: description, paper reference as well as some publication citing the use of software, download url, set-up instructions etc.

Each piece of software can have it's own separate page and perhaps additional pages linked from within, if necessary.

Posts from the original authors are greatly appreciated.

Data Acquisition

vnmr Varian, Inc. spectrometer software

VnmrJ Varian, Inc. spectrometer software

TopSpin Bruker BioSpin Gmbh spectrometer software

Delta Jeol Ltd. spectrometer software

Data Processing



SpinWorks 1D and 2D NMR processing and simulation package.

SwaN-MR a program written for the old (classic) Macintosh

PERCH NMR Software processing, NMR prediction, spectral analysis, structure verification, quantification


iNMR processing, analysis and simulation for Mac OS X

Azara simple processing and display package, *nix and Mac OS X

GSim visualisation and processing tool for experimental and simulated (solid-state) NMR data

matNMR highly flexible toolbox for processing 1D and 2D NMR and EPR spectra under MATLAB, creating high-quality 1D, 2D or 3D plots from the spectra and printing them in every type of format that is supported by MATLAB.

ACD/1D NMR Processor Offline Desktop Processing Software that supports all major instrument formats, performs multiplet analysis, and provided structure to spectrum integration for assignment of 1D NMR data.

ACD/2D NMR Processor Offline Desktop Processing Software that supports all major instrument formats, and provides structure to spectrum integration for assignment of 1D and 2D NMR data.

ACD/1D NMR Assistant NMR Software designed specifically for the synthetic chemists workflow. This software provides quick and easy processing, characterization of multiplets for patents, and journals, as well as a structure verification algorithm that assists the user on the consistency between a proposed chemical structure and an experimental 1H NMR spectrum.

DOSYToolbox Open source software specialized in DOSY processing.

Spectral Analysis Programs

ACD/1D NMR Assistant NMR Software designed specifically for the synthetic chemists workflow. This software provides assignment and verification assistance for the 1H NMR spectra of small molecules.

CARA - Computer-Aided Resonance Assignment runs on Windows, Mac, Linux and Sun operating systems.

CcpNmr Analysis

Dmfit & EditNMR - 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 (Bruker, Ascii...).

PERCH NMR Software quantum mechanical spectral analysis, structure verification, quantification

rNMR - an open source software package written for the R statistical software. rNMR is designed to simplify the repetitive resonance assignment and quantification tasks associated with metabolomics.

Sparky - NMR Assignment Program

Non-spectral data visualization

Vince generates graphs summarizing NOE's

Structure Calculation

NIH-XPLOR (calculation of 3D structures using NMR restraints and X-Ray Crystallography data)

Macromodel (interactive molecular modeling system)

TALOS (uses measured 13C chemical shifts of Cα and Cβ carbons and known database values to predict φ and ψ backbone dihedral angles)

ACD/ChemSketch a FREE drawing package that offers molecular mechanic optimizations and bond angle calculations

PERCH NMR Software 3D-structure editor, molecular modeling, conformational analysis

Automated assignment programs

Atnos/Candid (assigns raw unpicked NOESY spectra, bundled with structure calculation software automatically generates structure ensembles)


MARS (rapid reliable automatic assignment of protein backbone resonances)

ACD/Structure Elucidator - generates a list of candidate structures based on NMR, MS, IR, and UV/vis data

PERCH NMR Software automated structure verification

Relaxation and dynamics analysis

relax (Protein dynamics by NMR relaxation data analysis)

Modelfree4 (A program for optimizing "Lipari-Szabo model free" parameters to heteronuclear relaxation data)

DASHA (Model-Free Analysis of Protein Dynamics from Heteronuclear NMR Relaxation Data)

Data validation software

QUEEN (calculates information content in NOE restraints; reliably identifies most important restraints in large restraint tables)

Molecular Visualization


Simulation Programs

GAMMA (a C++ library for NMR simulations)

SIMPSON (an open source general simulation program for solid-state NMR using compiled C and a TCL interface)

SPINEVOLUTION (a general NMR experiment simulation program)

pNMRsim (SIMPSON-like general simulation program for solid-state NMR intended for large and complex problems.)

Virtual NMR Spectrometer (program for simulation of nmr experiments)

Product operator calculator - wxProdOp (performs symbolic evaluation of product operator transformations)

OS Tricks

Useful UNIX commands

External Links

NMR Software for MAC OS_X

Macs in Chemistry

One more MAC OS_X software link

Personal tools