Some web sites dealing with NMR software of half-integer quadrupole spins are provided:
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J. Bishop and N. Bishop
Java Gently for Engineers and Scientists - Michael Thomas Flanagan's Java scientific library
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BlochLib:
A fast NMR C++ tool kit,
Wyndham B. Blanton
J. Magn. Reson. 162, 269-283 (2003). -
DESPERATE:
A Python library for processing and denoising NMR spectra,
Adam R. Altenhof, Harris E. Mason, and Robert W. Schurko
J. Magn. Reson. 346, 107320/1-107320/15 (2023). (Open access) -
Dmfit, Edit NMR
MS Windows NMR programs -
Klaus Eichele
MS Windows environment programs (PDF file) -
Gamma
(A general approach to magnetic resonance mathematical analysis)
Computer simulations in magnetic resonance. An object-oriented programming approach,
S. A. Smith, T. O. Levante, B. H. Meier, and R. R. Ernst
J. Magn. Reson. A 106, 75-105 (1994). -
Gnumeric
The Gnome office spreadsheet -
GSim
Free visualisation and processing NMR software tool for experimental and simulated (solid-state) NMR data,
Vadim E. Zorin,
Varian Ltd. 10 Mead Road, Oxford Industrial Park, Oxford OX5 1QU, United Kingdom. -
Ronald Mak
Java Number Cruncher: The Java Programmer's Guide to Numerical Computing -
MathNMR
MathNMR: Spin and spatial tensor manipulations in Mathematica,
A. Jerschow
J. Magn. Reson. 176, 7-14 (2005). -
Maxima
A computer algebra system -
mqmasOPT
Optimized multiple quantum MAS lineshape simulations in solid state NMR,
William J. Brouwer, Michael C. Davis, and Karl T. Mueller
Comput. Phys. Commun. 180, 1973-1982 (2009).
Abstract - NUTS (NMR Utility Transform Software)
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ODIN
Object-oriented Development Interface for NMR,
T. H. Jochimsen and M. von Mengershausen
J. Magn. Reson. 170, 67-78 (2004). -
overLIB
overLIB is a JavaScript library created to enhance websites with small popup information boxes. -
pNMRsim
A SIMPSON-like general simulation program for solid-state NMR intended for large and complex problems,
P. Hodgkinson - POMA
(Product Operator formalism in MAthematica)
Symbolic NMR product operator calculations,
P. Günthert
Int. J. Quantum Chem. 106, 344-350 (2006). -
PyPulsar
A free solid state NMR simulation program,
J.-P. Amoureux, C. Fernandez, and Y. Dumazy - QuadFit
A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters,
T.F. Kemp and M.E. Smith
Solid State Nucl. Magn. Reson. 35, 243-252 (2009).
Abstract - QUEST
QUEST—QUadrupolar Exact SofTware: A fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei,
Frédéric A. Perras, Cory M. Widdifield, and David L. Bryce
Solid State Nucl. Magn. Reson. 45-46, 36-44 (2012).
Abstract, QUEST tutorial videos -
RMN
Intuitive Signal Processing for the Physical Sciences -
Simpson
A general simulation program for solid-state NMR,
M. Bak, J. T. Rasmussen, and N. C. Nielsen,
J. Magn. Reson. 147, 296-330 (2000). AbstractComputer-intensive simulation of solid-state NMR experiments using SIMPSON,
Zdeněk Tošner, Rasmus Andersen, Baltzar Stevensson, Mattias Edén, Niels Chr. Nielsen, and Thomas Vosegaard
J. Magn. Reson. 246, 79-93 (2014). Abstract -
SIMQUADNMR
A program for simulation and interpretation of multiple quantum-filtered NMR spectra of quadrupolar nuclei,
N. D'Amelio, E. Gaggelli, E. Molteni, and G. Valensin
J. Magn. Reson. 172, 142-151 (2005). -
Spinach
A standard format and a graphical user interface for spin system specification,
A.G. Biternas, G.T.P. Charnock, Ilya Kuprov
J. Magn. Reson. 240, 124-131 (2014). -
SpinDynamica
Magnetic resonance in Mathematica -
SPINEVOLUTION
A powerful tool for the simulation of solid and liquid state NMR experiments,
Mikhail Veshtort and Robert G. Griffin
J. Magn. Reson. 178, 248-282 (2006).
(1) spinev-discuss forum
(2) Simulation of NMR experiments with SPINEVOLUTION, (Mikhail Veshtort, 2008) -
SpinWorks
Basic off-line processing of 1D NMR and 2D data, and simulation and iterative analysis of complex second order spectra including dynamic NMR problems and certain solid-state NMR problems,
Kirk Marat, University of Manitoba
SpinWorks documentation, version 4.2.7 (2017/08/24)
- Conjugate verb
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Tutorial books on software programming technologies
A collection of 28 free tutorial books by Herong Yang on latest programming technologies. - GitHub, free programming books by programming language
- Area under Gaussian peak by easy measurements
SIMPSON papers
- PDF SIMPSON: A general simulation program for solid-state NMR spectroscopy by Mads Bak, Jimmy T. Rasmussen, and Niels Chr. Nielsen
- PDF Summer School 2004 by Thomas Vosegaard and Niels Chr. Nielsen
- PDF Simulation of R- and C-Sequences by Jörn Schmedt auf der Günne
- PDF SIMPSON / SIMMOL demonstration by Thomas Vosegaard and Niels Chr. Nielsen
- easyNMR: SIMPSON examples by Thomas Vosegaard
- Numerical simulations in solid-state NMR (SIMPSON),
Thomas Vosegaard,
YouTube - Fast simulations of multidimensional NMR spectra of proteins and peptides,
Thomas Vosegaard,
Magn. Reson. Chem. 56, 438-448 (2018)
Open Access - Versatile NMR simulations using SIMPSON,
Dennis W. Juhl, Zdeněk Tošner, and Thomas Vosegaard
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 100, 1-59 (2020).
Abstract
PDF - t1-noise eliminated dipolar heteronuclear multiple-quantum coherence
solid-state NMR spectroscopy,
Amrit Venkatesh, Xuechen Luan, Frédéric A. Perras, Ivan Hung, Wenyu Huang, and Aaron J. Rossini,
Phys. Chem. Chem. Phys. 22, 20815-20828 (2020)
Open Access - Improvements of MAS solid-state NMR experiments by optimal control,
Matthias Johannes Gerhard Brandl,
Dissertation 2022 - Modern solid-state NMR on amorphous materials: Ultrahard glasses and polyacrylonitrile,
Alina Nizamutdinova,
Dissertation 2020 - Development of MAS solid state NMR methods for structural
and dynamical characterization of biomolecules,
Herrn Veniamin Shevelkov,
Dissertation 2008
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