The SpinWorks program is the creation of Dr. Kirk Marat at the University of Manitoba.
SpinWorks can do all of the NMR data processing needed for these courses (and for routine research work in organic chemistry). This manual is designed to acquaint you with the program and guide you through a typical operating session.
SpinWorks is freely available, and it is capable of much more than the simple tasks covered in this manual. If you are interested in obtaining a copy of SpinWorks for your own use, or would like to explore more of its capabilities, then check out the following:
Download site:ftp://davinci.chem.umanitoba.ca/pub/marat/SpinWorks/
Advanced prediction, processing, and interpretation software for nuclear magnetic resonance spectroscopy. ACD/NMR Predictors. Quickly and accurately predict 1D and 2D NMR spectra, chemical shifts, and coupling constants for 1 H, 13 C, 15 N, 19 F, 31 P nuclei. SpinWorks This is a software developed by Kirk Marat from University of Manitoba. SpinWorks is freely available for download and works on Wndows based computers. The author comments that some people have successfully tried it with Wine to run on Linux platforms and with SoftWindows on Mac as well. SpinWorks is a programme that can process 1 and 2 dimensional NMR data. It is freely available for download and works primarily on Windows based computers though Jave versions are available for Mac OS. It is used by a number of staff and post graduate students in the School of Chemical Sciences. SpinWorks This is a software developed by Kirk Marat from University of Manitoba. SpinWorks is freely available for download and works on Windows based computers. The author comments that some people have successfully tried it with Wine to run on Linux platforms and with SoftWindows on Mac as well. Here are the download links for the Mac and the Windows version. You can use iNMR in demo mode and it is completely legal. When you have finished processing (and, if you like, annotating) the spectrum, you can save it as a PNG file. You will be using a general Mac trick to generate a picture from the screen.
Registration information: send email to kirk_marat. Include: an email contact, the machines and OSs that you are running it on (e.g. Pentium 266 Win 98), and a note of any problems etc. that you had with the download and installation.
Current version (10/10/06): SpinWorks 2.5.4 Eleanor forte voice bank.
Operating system compatibility: Windows XP and 2000, Linux (using WINE), Macintosh (using SoftWindows)
Full SpinWorks documentation (available from download site by following the link, and also available in the Program FilesSpinWorks folder that already has SpinWorks installed): SpinWorks_25.pdf
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created 10/2005 by Alan Shusterman
Prices were checked November 2013, are for academic licenses, and are in US dollars unless stated otherwise.
Processing
Software | OS | Cost | Notes |
---|---|---|---|
TopSpin | Windows, MacOSX, CentOS | Free to academics | comprehensive, 1D.6D processing, not so intuitive |
mNova | Windows, MacOSX, Linux | 45 day free trial | 1D,2D processing |
iNMR | Windows, MacOSX | unlimited free 30 minute trials | 1D,2D,3D processing |
ACD Spectrus Processor | Windows | free 30 day trial | 1D,2D processing |
PERCH NMR Software Tools | Windows | 3 month trial version | focused on small molecules |
SpinWorks | Windows | free | 1D,2D processing |
NMRPipe | Windows XP, MacOSX, Linux, Irix, Solaris | free | focused on multi-dimensional processing, enforces understanding, requires comfort with command line |
NMRFx | Windows, MacOSX, Linux | free | focused on multi-dimensional processing, essentially graphical version of NMRPipe |
Rowland NMR Toolkit | MacOSX, Linux, AIX, ALTIX | free | provides linear prediction, maximum entropy, non-uniforrmm sampling reconstruction methods |
Analysis
Software | OS | Cost | Notes |
---|---|---|---|
TopSpin | Windows, MacOSX, CentOS | Free to academics | comprehensive, better for small molecules than biomolecules |
mNova | Windows, MacOSX, Linux | 45 day free trial | small molecules, spectra prediction, 1H auto assign |
iNMR | Windows, MacOSX | unlimited free 30 minute trials | small molecules, spin system simulation, multiplet fitting |
PERCH NMR Software Tools | Windows | 3 month trial version | small molecules, 1H spectra prediction |
NMRFAM-Sparky | Windows, MacOSX, Linux | free | mainly biomolecules, multi-dimensional spectra, easy to learn |
CcpNmr Analysis | Windows, MacOSX, Linux | free | mainly biomolecules, multi-dimensional spectra, powerful, steep learning curve |
NMRFx Viewer | Windows, MacOSX, Linux | free, suggested $590 | biomolecules, multi-dimensional spectra |
CARA | Windows, MacOSX, MacX11, Linux, Irix, Solaris | free | biomolecules, multi-dimensional spectra |
Automated assignment
Software | OS | Cost | Notes |
---|---|---|---|
Bruker CMC structure elucidator | Windows, MacOSX, Linux | small molecules | |
ACD structure elucidator | Windows | request quote | small molecules |
PERCH NMR Software Tools | Windows | 3 month trial version | small molecules |
CYANA | MacOSX, Linux, Irix, Compaq Alpha, AIX | 600 Euro | biomolecules |
ARIA | MacOSX, Linux, Irix | free | biomolecules |
MARS | MacOSX, Linux | free | proteins |
Structure drawing, building and visualization
Software | OS | Cost | Notes |
---|---|---|---|
ChemDraw | Windows, MacOSX | 2 week free trial, $350 | 2D structure drawing, property prediction, 3D energy minimisation, industry standard |
ChemAxon MarvinSketch | Windows, Mac, Linux | free | 2D structure drawing, property prediction, 3D energy minimisation |
ACD Chemsketch | Windows | free for academics | 2D structure drawing |
PERCH NMR Software Tools | Windows | 3 month trial version | focused on small molecules |
Avogadro | Windows, MacOSX, Linux | free | 3D visualization and editing, focused on small molecules |
CcpNmr ChemBuild | Windows, Linux | free | 3D editing, builds definitions for structure calculation software |
Chimera | Windows, MacOSX, Linux | free | 3D visualization, some editing, animations, displays MD trajectories, biomolecules, viruses |
VMD | Windows, MacOSX, Linux, Solaris | free | 3D visualization, displays MD trajectories, biomolecules |
Pymol | Windows, MacOSX, Linux | $99/year for academics | 3D visualization, animations, biomolecules, poor documentation |
MolMol | Windows, MacOSX, Linux | free | 3D visualization, biomolecules, NMR focus |
Structure calculation
Spinworks For Mac Free
Software | OS | Cost | Notes |
---|---|---|---|
CYANA | MacOSX, Linux, Irix, Compaq Alpha, AIX | 600 Euro | biomolecules |
Xplor-NIH | Linux, Irix | free | biomolecules |
AMBER | any that has the compilers | $400 | any molecule |
Dynamo | MacOSX, Linux | free | biomolecules, comes with NMRPipe |
Biomolecule relaxation analysis
Spinworks For Mac 2017
Software | OS | Cost | Notes |
---|---|---|---|
relax | MacOSX, Linux | free | biomolecules |
Bruker Dynamics Center | Windows, MacOSX, Linux | biomolecules |
More specialized
Software | OS | Cost | Notes |
---|---|---|---|
SMILE | MacOSX, Linux | free | reconstruction of non-uniformly sampled spectra, requires NMRPipe |
hmsIST | MacOSX, Linux | free | reconstruction of non-uniformly sampled spectra, requires NMRPipe |
MDD | MacOSX, Linux | free | reconstruction of non-uniformly sampled spectra, requires NMRPipe |
PALES | Linux, Irix, Solaris | free | protein structural analysis with residual dipolar couplings |
TALOS-N | Windows, MacOSX, Linux, Irix, Solaris | free | prediction of protein torsion angles from chemical shifts |
SPARTA+ | Windows, MacOSX, Linux, Irix, Solaris | free | prediction of protein backbone and Cb chemical shifts from structures |
Written by Brendan Duggan. Last modified 2016-Aug-12
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