Welcome to NetSci's
List of NMR Software

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The Software Section of NetSci is accessed by hundreds of scientists every week. Our goal is to make this resource as comprehensive as possible. If your software program is not included, please send e-mail with a brief description, the categories under which your program should appear, the platforms supported, and contact information.

For programs currently listed in NetSci, please check the table and description and notify us of any changes or additions.





 

ACD/NMR Manager is designed for the visualization, processing, and data base management of experimental NMR data. Seamlessly integrated with ACD/Chemsketch, ACD/NMR Manager offers spectral import from a number of standard formats and the ability to save the processed spectrum and additional information obtained while processing. The ACD/NMR manager is one module of ACD/SpecManager, an integrated toolset allowing processing and databasing of NMR, MS, IR and UV-Vis data with structures. Data can be searched by structure, substructure, spectrum, subspectrum and user data.

Contact Advanced Chemistry Development Inc., Tel: 1-800-304-3988 (USA) and Canada; +61-3-9752-6202 (Australia); 55-19-239-3023 (Brazil); 422-3110789 (Czech Republic); +33-3-88-95-68-52 (France); +49-9241-91216 (Germany); +91-11-4636224 (India); +39-444-240341 (Italy); +81-285-24-9731 (Japan); +822-403-2212 (Korea); +33-3-4362-1791 (North Africa); +48-42-332946 (Poland); +46-35-40338 (Sweden) ; +886-2-7887841 (Taiwan); +31-20-6885400 (The Netherlands) or visit http://www.acdlabs.com/products/nmr





 

Acorn NMR offers desktop NMR data processing software.





The ADVASP package (spectral processing software) under Windows 9x and Windows NT (2000) is designed for total customer satisfaction in analyzing IR, MASS and NMR spectra. The main idea in creation of this program is to make the user interface as easy as possible from one side and as functional as it is required by professionals. The offered software products facilitates maximum performance and flexibility due to the combination of the newest software technologies and mathematics algorithms.

To download the software, go to http://www.umatek.com/chapter.cgi?download,dwn_advasp. Please notice ADVASP evaluation version is fully functional for 30 days only. Additional information is available at the Umatek International Inc. web site.





 

ANSIG SGI program for analysis and assignment of multidimensional spectra.





 

AURELIA (AUtomatic REsonance LIne Assignment) is used for the semi-automatic analysis of 2D and 3D NMR spectra. It uses X-Window graphics and offers two different user interfaces based on X11 and X11/Motif. The program features the display and plotting of spectra and spectral information, artifact reduction techniques, peak picking, cluster analysis, multiplet analysis, volume and distanced calculation, J-pattern search, spectral pattern definition and pattern match techniques. Molecular structures may be read and correlated to NMR data. Applications range from the analysis of complicated spectra of bi-molecules to the analysis of mixtures. All SGI models are supported. Contact:

Charles G. Thibault
Manager, Software Development
Bruker Instruments, Inc.
44 Manning Park
Billerica, MA 01821
Tel: 508-667-5993
Fax: 508-663-9177
E-mail: software@bruker.com




 

AZARA Suite of programs to process and view NMR data





 

CARA (Computer Aided Resonance Assignment) is a program for assignment of NMR resonances in biomacromolecules. It uses a complete object model to represent all information obtained during the assignment process. All data are contained in a single archive. Routine tasks such as backbone assignment are accomplished efficiently with dedicated tools. A scripting language accesses all data in the archive and allows customization. The program is available on all major platforms (Windows, Mac, Linux, Unix), comes as a single executable (no installation needed), and it is free.





 

CSEARCHhas been replaced by Bio-Rad's KnowItAll software.





 

DINOSAUR. (Direct NOEs Simulation Approach for Unbelievable Structure Refinement) is a set of programs for structure refinement using direct NOE restraints. Contact:

Alexandre Bonvin
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: 31-30-2532652, fax: 31-30-2537623
Email : abonvin@nmr.chem.uu.nl
Website: http://www.nmr.chem.uu.nl/~abonvin/DINO/dinosaur.html




 

DISCON extracts accurate distances from raw NOESY intensities using a relaxation matrix approach rather than a two spin approximation method. The program was developed by Accelrys as a part of the QUANTA environment.





 

Felix is a general purpose program for processing, displaying, and analyzing all types of high-resolution, solid-state, in vivo, one-dimensional to four-dimensional, homonuclear and heteronuclear NMR data. Components include:

Felix for Windows and Felix 1D/2D/ND provide essential tools for off-line data processing, spectral visualization and analysis of NMR results. You can interpret all types of high-resolution, solid-state, in vivo, one- to four-dimensional, homo- and heteronuclear data.

Felix Assign is a unique package for computer-assisted assignment of 2D, 3D, and 4D NMR spectra of proteins and nucleic acids.

Felix Model provides direct interaction between experimental NOESY data, molecular structures, and back-calculated NOESY data.

Available for Windows and UNIX systems from Accelrys.





 

Gifa V4 is a computer program designed for the processing, the visualization and the analysis of 1D, 2D, and 3D NMR data-sets.





 

gNMR is available from Cherwell Scientific. The program brings together all the tools you need for complete NMR spectral simulation onWindows and Macintosh. gNMR is an invaluable tool for the chemist who wishes to use NMR to determine the structure and composition of chemical molecules, mixtures and polymers. gNMR's simplicity also makes it an ideal tool for research or teaching of NMR without the need for expensive NMR equipment. With gNMR, simulating NMR spectra is easy. You can simulate single molecules or mixtures containing many different NMR-active nuclei right on your desktop. gNMR is also designed for chemists who perform NMR analysis and require immediate results on their desktop computer. Single molecules, or mixtures of molecules containing many different NMR-active nuclei, may be simulated and analysed. Users can also 'cut and paste' chemical structures from most popular drawing packages directly into gNMR for NMR simulation. gNMR converts experimental spectra from many file formats. The wide range of analysis techniques available do not require any programming expertise.

For a more detailed description, user comments and the opportunity to download a demo please go to http://www.adeptscience.co.uk/products/lab/gnmr/





 

HADDOCK (High Ambiguity Driven protein-protein DOCKing) is an approach that makes use of biochemical and/or biophysical interaction data such as chemical shift perturbation data resulting from NMR titration experiments or mutagenesis data. This information is introduced as Ambiguous Interaction Restraints (AIRs) to drive the docking process. HADDOCK consists of python scripts derived from ARIA written by Michael Nilges and Jens Linge and makes use of CNS as structure calculation software. Additional scripts (csh, awk, perk) and/or third party software are also used to either prepare the data for HADDOCK or analyze the results. Contact:

Alexandre Bonvin, Utrecht University
Bijvoet Center for Biomolecular Research
Padualaan 8, 3584 CH Utrecht, the Netherlands
Email: a.m.j.j.bonvin@chem.uu.nl
Phone: +31-30-2533859
Fax: +31-30-2537623
http://www.nmr.chem.uu.nl/haddock




 

HyperNMR is a software package for thea priori prediction of one-dimensional NMR spectra. HyperNMR can be used as a stand-alone program or preferably in conjunction with HyperChem.





 

The IRMA procedure calculates distances from experimental NOE spectra with the use of the full relaxation matrix approach. Contact:

Rolf Boelens or Alexandre Bonvin
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: 31-30-2532652, fax: 31-30-2537623
Email : boelens@nmr.chem.uu.nl
Email : abonvin@nmr.chem.uu.nl
Website: http://www.nmr.chem.uu.nl/~abonvin/IRMA/irma.html
The IRMA procedure calculates distances from experimental NOE spectra with the use of the full relaxation matrix approach.



 

JSpecView is an Open Source spectroscopy viewer for JCAMP-DX files from IR, UV/Vis/ MS, NMR, EMR, etc instruments.





 

KnowItAll(®) HNMR, CNMR, and XNMR NMR software and database solutions let you draw structures, make predictions, search and access NMR spectra, build databases with assignments, cross-reference all your NMR data with other analytical techniques such as IR, UV/Vis, GC, MS, Raman, and Near IR, and generate high-quality reports. Product line includes:

  • The KnowItAll Informatics System, Analytical Edition
    Database Options for Prediction and Searching:
    • HaveItAll(R) NMR for CNMR and HNMR
    • HaveItAll XNMR
    Software Options :
    • CNMR, HNMR, and XNMR Database Building Options
    • AssignIt HNMR, CNMR and XNMR Options

Celebrating over 125 years, Bio-Rad Laboratories, Informatics Division, Sadtler Software & Databases ( http://www.sadtler.com) is the world leader in analytical informatics. Bio-Rad distributes its Sadtler products worldwide through hundreds of direct and OEM sales representatives. For additional information on KnowItAll, visit http://www.knowitall.com or call 1-888-5-BIO-RAD in the U.S. or in Europe, call +44 (0) 20 8328 2555 or free phone 00800-78945000.





 

MestRe-C 1.0 (Magnetic Resonance Companion) is a Windows-NT/95 freeware program for processing NMR data. MestRe-C processes and analyzes 1D FID's and spectra from Bruker and Varian instruments (it can also import NUTS files). It implements several filters and Fourier transforms, phase and baseline corrections, integrations, peak picking, etc. The program is now available from

ftp://qobrue.usc.es/pub/nmr/mestrec
ftp.uniovi.es/pub/win95/nmr
ftp.rediris.es/software/incoming/science/nmr/mestrec
ftp://ccl.osc.edu/pub/chemistry/software/MS-WINDOWS95/MestRe-C

Further information about the program can be found on home page:

URL: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html

Please send your suggestions for improvements, comments and bug reports to:

F. Javier Sardina
Departamento de Quimica Organica
Universidad de Santiago de Compostela
15706 Santiago de Compostela
SPAIN
e-mail: qojskd@usc.es




 

MORASS (Multiple Overhauser Relaxation AnalysiS and Simulation) 2.3 is now available for downloading with improved handling of proteins, RNA and DNA over previous versions. MORASS uses a full hybrid matrix eigenvalue/eigenvector solution to the Bloch equations to derive cross-relaxation rates and interproton distances for determining the NMR solution structures of DNA/RNA and proteins. MORASS is available free for academic use from the research laboratories of Prof. David Gorenstein. Distribution is available from:

  • http://www.nmr.utmb.edu/ which provides downloading & information via the WWW.
  • nmr.utmb.edu in /pub/morass for standard ftp anonymous protocol.

For more information contact: Bruce Luxon bruce@nmr.utmb.edu





 

NMRchitect is an integrated suite of programs providing a comprehensive set of tools for processing, displaying and analyzing NMR data. Available from Accelrys.





 

NMR*Compass is a tool for the computer-aided analysis of 2D, 3D, and N-D NMR spectral data. It provides a streamlined way of automating the bookkeeping, analysis, and assignment of NMR spectra. The program was developed by Accelrys.





 

NMR*Pipe is a system for multi-dimensional magnetic resonance spectral processing. NMRPipe provides effective, convenient NMR spectral processing capabilities for data of one to four dimensions. The NMRPipe system was developed by Frank Delaglio at the National Insitutes of Health. Anyone interested in obtaining this software can write to him at: delaglio@nih.gov





 

NMR Refine/Advanced expands the refinement capabilities found in NMR Refine/DG-II to include simulated annealing and restrained molecular mechanics and dynamics (MD Schedule), refinement of NOE intensities using hybrid-matrix approaches (IRMA), direct refinement of NOE volumes (NOE-MD), an interface to back-calculating 2D NOESY crosspeak intensities (NOE Simulate), and a spreadsheet method of analyzing NMR-related structural and dynamical molecular parameters (Query). Available from Accelrys.





NMR Refine/DG-II provides an entry-level option into NMR refinement software with capabilities for generating structures from NMR-derived distance and dihedral restraints. The DG-II, Restraint Analysis, NMR Database and ProStat pulldowns combine to give the NMR spectroscopist the necessary tools for generating, analyzing and verifying high resolution structures. Available from Accelrys.





NMR SpecManager is powerful and flexible software for processing and managing different kinds of experimental spectra. The SpecManager "umbrella" includes modules for the following spectroscopic techniques:

  • NMR
  • 2D NMR
  • MS
  • UV-vis, IR & Raman

In addition, ACD Labs offers associated progrmas for NMR capture and analysis including:

  • CNMR Predictor-Accurately predict your 13C NMR spectrum
  • HNMR Predictor- Use the structure-fragment approach to predict 1H NMR spectra.
  • XNMR Predict the 19F or 31P NMR chemical shifts and coupling constants at the click of a mouse.
  • 2D NMR Predictor- The powerful 1H and 13C prediction algorithms are combined to give you full 2D capability.
  • NMR Processor
  • 2D NMR Processor
  • Combi-NMR- Combines automatic spectral processing and state-of-the-art spectral prediction to help you get the most from well-plate datasets.
  • Structure Elucidator- Determine an unknown chemical structure from your 13C NMR spectrum (and other data, if available).
  • ACD/Structure Elucidator combines spectral prediction and two unique algorithms for structure generation.

For more details on any of these programs you can check out the ACD web site at http://www.acdlabs.com/products/spec_lab/, or contact ACD at:

Advanced Chemistry Development Inc.
Tel: 1-800-304-3988 (USA) and Canada




 

NMR Structure Determination streamlines the steps in structure determination of molecules from NMR data. You can visualize your NMR restraints, directly set up and launch X-PLOR refinement calculations and evaluate the quality of the calculated structures. The program is available from Accelrys as a part of the QUANTA environment.





 

NOESYSIM provides a link between experimental NMR data and calculated structural models by generating a simulated NOESY spectrum which can be compared with the original experimental data. The program was developed by Accelrys as a part of the QUANTA environment.





 

PERCH, a PC-based, integrated NMR Software package for processing and analyzing 1D NMR spectra. PERCH has several unique features. PERCH was developed at The Dept. of Chemistry, University of Kuopio P.O.B. 1627, FIN-70211 Kuopio, FINLAND. Dr. Matthias Niemitz can be contacted at phone: +358 71 163241, fax: +358 71 163259 (niemitz@kummeli.uku.fi). A free tutorial for PERCH is available via the WWW at http://www.uku.fi/perch.html





 

SwaN-MR is a Macintosh-based NMR data analysis and reporting program.





 

UXNMR/P is a suite of display and processing programs for data acquired on Bruker NMR spectrometers. The program features selectable regions, digital filtering functions, plotting routines and storage/archival capabilities. Runs on Sun SPARCstation. Contact:

Dr. Charles Thibault
Bruker Instruments, Inc.
19 Fortune Drive
Manning Park, Billerica, MA 01821 USA
Tel: +1-508-667-9580
Fax: +1-508-663-9177
E-mail: cth@bii.bruker.com




 

X-PLOR/DG is a macromolecular structure determination program that integrates NMR experimental data with molecular mechanics, dynamics and energy minimization to aid in the solution of three-dimensional structures. This includes distance geometry, simulated annealing, restrained molecular dynamics, and relaxation matrix analysis. Available from Accelrys as a part of the QUANTA environment.



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