NMR Information Server: Software
SPECTROMETER CONTROL SOFTWARE
(Darmstadt Magnetic Resonance Instrument Software) - develops a
framework for NMR spectrometer controls, open source, maintained
by Achim Gädke, courtesy of NMR groups at TU Darmstadt: AG
Nestle and AG Fujara.
- SpecMan - Spectrometer Manager - the shell for
pulse EPR experiments, also applicable to pulse NMR experiments.
Courtesy of Boris Epel, Igor Gromov and Stefan Stoll, with
Daniella Goldfarb and Arthur Schweiger, Weizmann Institute of
Science (Rehovot) and Swiss Federal Institute of Technology
GUI Interface to RadioProcessor - program created
for the MATLAB environment that allows quick and easy
interaction with the SpinCore RadioProcessor boards.
DATA PROCESSING AND ANALYSIS
- MddNMR - a program
for processing of non-uniformly sampled (NUS) multidimensional
NMR spectra. The package contains also a routine to produce NUS
schedule that can be used to setup N-dimensional NUS NMR
experiments. Potentially any pulse sequence can be run in the
NUS mode. In the NUS acquisition, only a fraction of full
(conventional) data set is recorded. MddNMR works by
replenishing missing data points in the full matrix followed by
regular FT processing of the complete data.
- analysis tool for automatically determining the quantities of
molecules present in NMR spectroscopic data. The intended
purpose of TARQUIN is to aid the characterisation of
pathologies, in particular brain tumours, both non-invasively
with in-vivo 1H MRS and ex-vivo with 1H HR-MAS.
- open source software for NMR data analysis. rNMR simplifies
repetitive resonance assignments and quantification tasks common
in metabolomics, titrations, and small molecule analyses.
Versions of rNMR are available for Windows, Macintosh, Linux,
and Unix (courtesy of the University of Wisconsin-Madison).
- matNMR is a highly flexible processing toolbox for NMR and EPR
spectra under MATLAB (all platforms). It can read in binary
FID's from most commercial spectrometers, process any 1D or 2D
spectrum and uses all graphical capabilities that MATLAB has to
offer. The program is fully GUI and at all times allows the user
to profit from MATLAB's numerical powers (courtesy of Jacco van
Beek, ETH Zurich).
- NMRPipe provides comprehensive facilities for Fourier
processing of spectra in one to four dimensions, as well as a
variety of facilities for spectral display and analysis. It is
currently used in over 300 academic and commercial laboratories
(courtesy of the Ad Bax group).
- from Spain - MestRe-C 2.0 is a program designed to process and
plot 1D NMR spectra on PC’s running Windows 95/98/NT 4.0. It
imports files from most spectrometers and includes a number of
useful tools (courtesy F. Javier Sardina, Universidad de
Santiago de Compostela, SPAIN).
- a Nuclear Magnetic Resonance (NMR) data processing
program for the Macintosh. Dr.Philip
- Gifa - "The Gifa program is a multi-purpose NMR
program. It is designed for the processing, the display and the
analysis of 1D, 2D & 3D NMR data-sets." M.A.Delsuc, CBS,
- NMR Desk - 1D and 2D data
processing and simulation (MS Windows).
- CROSREL - "a program for the analysis of ROESY and
NOESY NMR data" - Bas R. Leeflang, Utrecht, The Netherlands.
- MARDIGRAS "(Matrix
Analysis of Relaxation for DIscerning the
Geometry of an Aqueous Structure) is a
FORTRAN program for calculating proton-proton distances from
cross-peak intensities measured from a 2D NOE experiment."-
- PRONTO -
FAQ Pronto: The PROtein Nmr TOol
- Mogens Kjaer, Carlsberg Laboratory, Denmark. Source.
Assignment of NMR Spectra by Interactive Graphics
(written in Fortran 77 for Silicon Graphics machines). ANSIG is
a program for viewing and assigning 2D, 3D and 4D NMR spectra
(both homonuclear and heteronuclear) of biological
macromolecules, mainly proteins. The input data for the program
are frequency-domain spectrum matrices, together with the
sequence of the protein. All processing (FT, LP, MEM, baseline
correction, and the like) of the spectral matrices must have
been done before ANSIG can be used to view the spectra (Courtesy
of Per Kraulis). ANSIG has been ported to Windows/OpenGL - see
the home page at http://www.csb.ki.se/nmr/AFW.html
- Graphical NMR assignment program for proteins and nucleic
acids. Runs under Windows, Linux, or Unix.
- Azara -
Azara is a suite of programs to process and view NMR data.
Courtesy Wayne Boucher.
(evolution of SwaN-MR) : "An NMR processing
software for the Macintosh. It reads 1D, 2D, 3D and 4D spectra
coming from many spectrometers and its feature list is
comparable to those of commercial packages". Giuseppe Balacco.
- V - an
interactive software system for MR signal processing. Source
- CARA - CARA is a program for
computer-aided resonance assignment of multidimensional NMR
spectra of macromolecules. Dedicated tools along with a well
organized database allow for efficient assignment. Custom
applications can be developed with scripts. All major platforms
is a program for robust automatic backbone assignment of 13C/15N
labeled proteins (curtesy Markus Zweckstetter, Max Planck
Institute for Biophysical Chemistry, Germany).
- BACUS - Software for
the analysis of NMR data for protein structure
computation. A Bayesian protocol for the identification of
protein NOESY spectra via unassigned spin systems. Free
download for Academic (Non-Profit) Institutions. Registration is
required. Courtesy of Miguel Llinás group, Carnegie
Mellon University, Chemistry.
- HiRes - High
Resolution Spectroscopy (HiRes), is a free Windows software
program to provide comprehensive analysis of large NMR
spectroscopic data sets. HiRes combines standard spectral
processing routines, data correction functions, techniques for
reducing information complexity of multi-spectral dataset such
as Principal Component Analysis (PCA), and tools for Pattern
Recognition, such as Non-Negative Matrix Factorization (NMF),
which extracts a set of spectral patterns with direct physical
interpretation that can be used for identifying meaningful
biochemical effects. These spectral patterns are also correlated
with auxiliary information from the samples, such as biological
end-points, drug toxicity or disease diagnosis. Courtesy
of Columbia University, New York, USA.
- 3D Interactive Chemical Shift Imaging (3DiCSI) is an
interactive, user-friendly, and comprehensive software program
for multi-dimensional CSI data visualization, spectral
processing/analysis, spectral localization, and quantification.
It currently runs on Windows platform and is provided as a
software free for research. Courtesy of Qi Zhao, Columbia
SIMULATION AND ANALYSIS
- a general purpose molecular dynamics and simulation package,
with many features relevant to NMR structure determination.
These include time-averaged restraints, diamagnetic and
paramagnetic chemical shift restraints, and "direct" refinements
against NOESY volume data.
- CORMA -
(COmplete Relaxation Matrix Analysis)
a FORTRAN program for calculating the dipole-dipole relaxation
matrix for a system of protons and converting that to
intensities expected for a 2DNOE experiment." - UCSF, USA.
- G. Hdgele at al., Duesseldorf, Germany.
- FIRM - Full
Iterative Relaxation Matrix program.
"Interactive program (fortran) for calculating NOEs of a
structural model using the relaxation matrix approach.
Distances, corrected for the effects of spin diffusion, can be
back-calculated from experimetal NOEs using a hybrid relaxation
matrix. Includes features for simulating internal motions". (S.
Edmondson, University of Alabama in Huntsville).
- "a library written for simulation of Nuclear Magnetic
Resonance experiments" - ref: S.A. Smith, T.O. Levante, B.H.
Meier and R.R. Ernst (ETH, Switzerland); Computer Simulations in
Magnetic Resonance: An Object-Oriented Programming Approach, Journal
of Magnetic Resonance, November
Series A. (ftp link to ETH).
- (Incredible Nuclear Spin EvolutioN SImulation Tool
Intended for Visual Education) This free BETA
software simulates the NMR experiment by visualizing three
models (vector model, product operator formalism, and the
density matrix approach). The user can interact with every
step of the spectrum from the first pulse to the phase
correction of the acquired spectrum after Fourier
transformation. Klaus Boldt, University of Hamburg.
- Mathematica package for NMR spin and spatial tensor
manipulations. Arbitrary spin systems, commutators, projection
operators, rotations, Redfield matrix elements, matrix
decomposition into basis operators, change of basis, coherence
filtering, and the manipulation of Hamiltonians. The package is
available for free. Alexej Jerschow, NYU.
and CIFIT - Alex Bain: "For simulation of
exchanged-broadened lineshapes for uncoupled spin systems (MEX)
and "to analyse selective inversion experiments (Hoffman-Forsen)
for slow chemical exchange (CIFIT).
- MORASS - Multiple
Overhauser Relaxation AnalysiS and
Simulation. "MORASS uses a full hybrid matrix
eigenvalue/eigenvector solution to the Bloch equations to derive
cross-relaxation rates and interproton distances. MORASS
analyzes 2D NMR NOESY data from oligonucleotides and proteins to
evaluate cross-relaxation rates from which interproton distances
are obtained" - R.P. Meadows, C.B. Post, and D.G. Gorenstein,
Purdue Univ. USA.
- NUMARIT- "A spin simulation/iteration package for the
X32", by Kirk Marat.
- PC Software: APT, DECAY, DEPT, FIDUNK,
FTNMR Simulator, HETJ-2D, HOMOJ-2D, IRREADER, NMRSM, UNKINP,
XHCORR from Dr. Harold M. Bell, Department of
Chemistry, Virginia Polytechnic Institute and State University,
Blacksburg, VA, USA
- PERCH -
(PEak reseaRCH) - an integrated NMR-software
package for research, analytics and education. The spectral
analysis and simulation up to 10 spins is based on the program
MLDC (Modified LAOCOON with Dipolar Couplings)" - PERCH Project, Univ.
of Kuopio, FINLAND.
- PJNMR - PJNMR allows
visualization and simulation of up to a three spin heteronuclear
or homonuclear system for pulse sequence creation.
- program for simulation of liquid state NMR experiments.
QSim has a graphical user interface, and pulse sequences are set
up graphically. Pulse sequence elements that can be simulated
include gradients, shaped pulses and decoupling sequences. Spin
systems with any NMR-active nuclei can be simulated. Relaxation
is included in all parts of simulations. First order chemical
exchange may be included in simulations. Simulations are
performed using quantum mechanical or classical mechanics.
Processing may be performed in the program and 1D and 2D spectra
plotted. Courtesy of Magnus Helgstrand, Dept. of
Biophysical Chemistry, Lund University, Sweden
- SIMMOL - Software for
specification and 3D visualization of anisotropic interaction
tensors from pdb-structure of peptides and proteins. The
software allows straigthforward establishment of the
orientations and magnitudes of anisotropic tensors for numerical
simulations of peptide/protein solid-state NMR spectra using
SIMPSON - Mads Bak, Robert Schultz, Thomas Vosegaard, and Niels
- (SIMulation Package for SOlid-state Nmr
spectroscopy) - A free solid-state NMR simulation program with
emphasis on ease of use. Multiple pulses, spins, and dimensions.
Flexible Tcl input files. Extended documentation for various
experiments - Mads Bak, Jimmy T. Rasmussen, and Niels Chr.
Nielsen, Lab. Biomol. NMR, Aarhus, Denmark.
- Spinach - Spinach is a fast (polynomial complexity scaling for liquid state NMR)
open-source spin dynamics simulation library that supports NMR, EPR,
DNP, MAS, Optimal Control, PHIP, singlet state NMR and other forms of
Magnetic Resonance spectroscopy. Spinach history and capabilities are summarized in the 2013 EPR Newsletter.
- SPINDROPS -
The free SpinDrops app provides a highly interactive and visual approach
to simulate the spin dynamics of magnetic resonance experiments based
on the DROPS representation. The app uses the novel DROPS representation
to depict arbitrary spin states in an intuitive and compact way.
- SPINEVOLUTION - is a
flexible general purpose NMR simulation package suitable for
simulation of a wide range of NMR experiments from CW liquid
state NMR to solid state rotor-synchronized MAS experiments, PFG
experiments and optimization of shaped pulses. SPINEVOLUTION
offers a simple non-algorithmic definition of pulse sequences
which authors called "canonical representation". Courtesy of
Mikhail Veshtort, MIT, Massachusetts, USA.
(DNMR71.EXE) - is a Windows program for simulating
high resolution NMR spectra. 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, NT, ME,
2000, XP, Professor Hans J. Reich, Department of Chemistry,
University of Wisconsin, Madison, USA.
NMR STRUCTURE CALCULATION AND
ATNOS/CANDID program -
the standalone ATNOS/CANDID program bundles together the two
algorithms ATNOS for automated NOESY peak picking and CANDID for
automated NOE assignment and whereby provides a powerful
platform for objective and efficient de novo 3D protein
structure determination by NMR. Courtesy Torsten Herrmann.
TALOS is a database system for empirical prediction of phi and
psi backbone torsion angles using a combination of five kinds
(HA, CA, CB, CO, N) of chemical shift assignments for a given
protein sequence. (courtesy of the Ad Bax Group).
calculation that provides all functionality of its predecessor,
DIANA, and many new features - Peter Güntert,
- DINOSAUR- "A set of programs for structure refinement
using direct NOE restraints" - Alexandre Bonvin, while with the
NMR Group at
Utrecht University, the Netherlands.
- IRMA2 "The IRMA procedure calculates distances from
experimental NOE spectra with the use of the full relaxation
matrix approach". the NMR
Group at Utrecht University, the Netherlands.
- DASHA -
Model-Free Analysis of Protein Dynamics from Heteronuclear NMR
Relaxation Data, and DIFFC: Hydrodynamic calculations
for proteins with known spatial structure - both developed at
the Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry,
RAS, Moscow, Russia; General advising - Prof. Alexander S.
- a program for optimizing "Lipari-Szabo model free" parameters
to heteronuclear relaxation data. Written by Arthur G. Palmer,
- an open source software to analyse NMR relaxation dispersion
data of either CPMG or R1p (R1rho) dispersion experiments. The
graphical interface enables simple management of large
experimental data sets and simple and automated analysis. NESSY
autamatically calculates effective transverse relaxation rate
(R2eff) and performs model selection between different
relaxation dispersion models. Written by Michael Bieri.
- a software package designed for the study of molecular
dynamics through the analysis of experimental NMR data. Organic
molecules, proteins, RNA, DNA, sugars, and other biomolecules
are all supported. It was originally written for the model-free
analysis of protein dynamics, though its scope has been
- the latest version of the program for treating solution state
15N relaxation for the study of molecular dynamics. Originally
devised for the study of rotational diffusion of macromolecules
the program now allows for the determination of internal
mobility parameters using the model-free approach from Lipari
and Szabo, either in the case of isotropic or anisotropic
overall molecular diffusion.
- Pencil Home Page - "Pencil is a visualization
package for NMR and MRI experiments" - Jonathan Callahan, Univ.
of Washington, USA.
IMAGE VIEWING, IMAGE
- MRIcro -
Free medical image viewer for Windows; it can display and
convert Analyze, DICOM, ECAT, NEMA, GE Signa & LX,
Interfile, Picker CT, Siemens Magnetom, and raw data format
images - Chris Rorden.
- HF- NMR Image Reconstruction from Partial K-Space
Data; in Visual C++, for Windows 95.
P.F.Tokarczuk@cranfield.ac.uk (Dr. Pawel F. Tokarczuk).
- Jean-Marc Nuzillard NMR
software homepage at http://www.univ-reims.fr/LSD/JmnSoft
magnet reservation, courtesy University of Indiana.
- NMR calculator and data tables for PalmOS (by Blaise
- PalmNMR - Lists frequencies,
gyromagnetic ratios, natl. abundances, receptivities, magnetic
and quadrupolar moments, and reference compounds of most NMR
active nuclei (by Alexej Jerschow).
NMRinfo - PocketPC database of NMR properties,
chemical shifts, etc.
- Peter Lundberg's Compilation
of Educational NMR Software; (courtesy of Graham
- Rudi Nunlist's Software Archive
- Software available from Lewis
- Software available from Malcolm
- Software available from Montelione's group
- Software available from Natl. Magn. Reson.
Facility at Madison
- Software available from Biomolecular
NMR Facility at UAH
- Software available from University of Pennsylvania
- Software available from Biomedical
Magnetic Resonance Laboratory, Univ. of Illinois,
- Accelrys' FELIX
- NMR data processing, analysis and assignment program.
- ACD/Labs’ NMR Prediction Software
-- ACD/HNMR enables you to calculate the proton NMR spectrum for
any organic structure to a high accuracy. Prediction is based on
an internal data file with over 1,384,000 experimental
chemical shifts and 449,000 coupling constants. ACD/CNMR
brings you the fastest and most accurate 13C NMR prediction
engine available based on the analysis and correlation of over
2,017,000 observed chemical shifts and 81,000 coupling
constants. ACD/Labs also offers NMR prediction modules for 15N,
19F, and 31P.
- Bio-Rad Laboratories, Inc., Informatics Division's - HaveItAllTM
NMR. This new product offers spectroscopists and
other analytical chemists a reliable source of NMR data of over
140,000 13C and 12,000 1H spectra they can use as a reference in
the first, fully integrated environment for NMR. The HaveItAll
NMR database works within and includes Bio-Rad's new KnowItAllT
Analytical System. With the combined power of the high-quality
HaveItAll NMR data and the KnowItAll environment, researchers
can have it all and know it all in one place-make predictions,
search, access reference spectra, build databases with
assignments (with KnowItAll's Database Building Option and
AssignIt(TM) Option), and even cross-reference NMR data with
other analytical techniques, such as IR, UV/Vis, GC, MS, Near
IR, and Raman, and generate high-quality reports.
- Chenomx Inc. - Chenomx NMR
Suite: Specialized NMR spectra analysis platform for
metabolic profiling. By integrating a broad range of tools into
the platform, Chenomx NMR Suite delivers unparalleled power and
ease of use to assist you with NMR spectra analysis and
Seeing is believing – please visit http://www.chenomx.com to
download and try the evaluation version of Chenomx NMR Suite
- Chenomx Profiler – Assists you in identifying and
quantifying metabolic compounds within bio-fluid samples.
Using a Compound Library of over 200 unique spectral
signatures together with computer-assisted routines, a user
can accomplish in minutes what would have taken hours or
days using manual analysis methods;
- Chenomx Signature Builder – allows users to create
signatures that model the compounds of their particular
- Chenomx Library Manager – enables users to construct
customized compound library for specified projects;
- Chenomx Processor – allows users to convert a variety of
native spectrum formats, such as Varian, Bruker, and JCAMP
into the format compatible with Chenomx NMR suite.
- magritek's PROSPA -
NMR Processing Package for Windows especially suitable for NMR
Imaging and Research applications. Version 1.9 has just
been released. Developed by Dr. Craig Eccles. New features
coming soon include 2D Laplace inversion and enhanced 3D
visualisation. Can process and display 1D, 2D and 3D data sets
acquired with a number of different NMR spectrometers. http://www.magritek.com/prospa
Research S.L - Feliciano Barrera 9B – Bajo,
15706 Santiago de Compostela, Spain. +34 (881) 976 775, US
Office: (858)736-4563, e-mail: email@example.com,
Mestrelab Research develops MestreNova (Mnova) software for
processing, analysis, reporting and managing 1D and 2D NMR and
LC/GC/MS data on desktop computers (Window, Mac or Linux). The
Mnova software package currently includes the following
Mnova NMR: For
processing and analysis of 1D and 2D NMR from all vendor
formats. Features include global spectral deconvolution
(GSD) for more reliable peak picking and integration in
H-1 spectra, 1D and 2D correlated peak assignments,
efficient analysis of arrayed spectra, and scripting
capabilities for automation.
Desktop: For prediction of H-1, C-13, N-15, O-17, F-19,
Si-29, P-31 chemical shift and H-1 coupling
Mnova MS: For
processing and analysis of LC/MS and GC/MS data from most
vendor formats. Features include automatic molecule match
by comparison of molecule ion and isotope patterns for
verifying proposed structures.
Mnova DB: For
creating your own databases (MySQL or Oracle based), and
managing your molecular structures and analytical data
(including the raw data, processed data, and analysis
results of NMR and LC/GC/MS).
Mnova Verify: For automated structure
verification using H-1, HSQC NMR and/or LC-MS data and
ranking of structural candidates in the light of
- ScienceSoft's NMRanalyst: Computerized
analysis of phase sensitive 1D through 3D NMR FIDs and spectra.
Generates accurate spin system descriptions including signal
integrals and coupling constants. Sold by Varian, Inc. as "Full
Reduction of Entire Datasets", FRED(tm).
- Spectrum Research - CASE
- As a part of a new generation of "Computer Assisted Structure
Elucidation (CASE)" programs we have developed an expert system
of programs called SpecMan and NMR-SAMS, which take into
account the spectroscopist's experience and knowledge into the
process of spectrum interpretation and structure generation.
They provide the spectroscopist the opportunity to work more
efficiently and rapidly.
- Umatek's ADVASP -
The ADVASP spectra analysis software is designed especially for
total customer satisfaction in analyzing IR, MASS and NMR
spectra. The main idea in creation of this program is to make
user interface as easy as possible from one side and as
functional as it is required by professionals.
Hosted by SpinCore Technologies, Inc.