From NMR Wiki

Please find complete listing of NMR software here.

WINDNMR-Pro (DNMR71.EXE) is a Windows program ( Author) for simulating high resolution NMR spectra. It has two main goals: To serve a pedagogic function in teaching and learning NMR spectroscopy, The 16-bit version of WINDNMR was published by the Journal of Chemical Education - Software. The program will run on all versions of Windows (95, 98. Compound N-Methyl.delta.-3-pyrrolin-2-onewith free spectra: 4 NMR, and 3 MS. Software NMR manufacture Topspin / VNMRJ / Delta Free Software ACD NMR processor, SpinWorks 4, iNMR Sparky, CCPN-NMR, NMRViewJ Commercial Software Nuts, MestReNova.

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.

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.

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

Delta Software For Nmr Spectral

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

External Links

Chemical Shifts

The NMR spectra is displayed as a plot of the applied radio frequency versus the absorption. The applied frequency increases from left to right, thus the left side of the plot is the low field, downfield or deshielded side and the right side of the plot is the high field, upfield or shielded side (see the figure below). The concept of shielding will be explained shortly.

The position on the plot at which the nuclei absorbs is called the chemical shift. Since this has an arbitrary value a standard reference point must be used. The two most common standards are TMS (tetramethylsilane, (Si(CH₃)₄) which has been assigned a chemical shift of zero, and CDCl₃ (deuterochloroform) which has a chemical shift of 7.26 for ¹H NMR and 77 for ¹³C NMR.

Delta Software For Nmr Spectra Data

The scale is commonly expressed as parts per million (ppm) which is independent of the spectrometer frequency. The scale is the delta (δ) scale.

Delta Software For Nmr Spectra Lab

The range at which most NMR absorptions occur is quite narrow. Almost all ¹H absorptions occur downfield within 10 ppm of TMS. For ¹³C NMR almost all absorptions occurs within 220 ppm downfield of the C atom in TMS.