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NMR blogs

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NMR on Twitter

"New SSNMR papers" by Luke O'Dell http://twitter.com/solidstateNMR

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NMR Wiki http://twitter.com/nmrwiki

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NMR software

SpinWorks by Kirk Marat (University of Manitoba)

Product Operator Calculator by Keith Brown (University of Saskatchewan)

EFGShield by Sam Adiga, Dom Aebi and David Bryce (University of Ottawa)

QUEST by Frédéric Perras, Cory Widdifield, and David Bryce (University of Ottawa)

List of NMR Software maintained by Dror Warschawski


QUEST – QUadrupolar Exact SofTware (May 30/12)

QUEST is a new program for the exact simulation of solid-state NMR spectra of quadrupolar nuclei in stationary powdered samples which employs diagonalization of the combined Zeeman-quadrupolar Hamiltonian. The program may be used to simulate NMR spectra over the full regime of Larmor and quadrupolar frequencies, which encompasses scenarios ranging from high-field NMR to nuclear quadrupole resonance (NQR, where the Larmor frequency is zero) and does not make use of approximations when treating the quadrupolar interaction. The program, which uses a graphical user interface, also incorporates chemical shift anisotropy and non-coincident chemical shift and quadrupolar tensor frames. QUEST can be used to simulate static NMR and NQR spectra with any relative size of the Zeeman and quadrupolar interactions and correctly predicts the appearance of “forbidden” or “overtone” NMR as well as NQR transitions. This program is available to download at http://mysite.science.uottawa.ca/dbryce/

QUEST is described in an article which has been accepted for publication in Solid State Nuclear Magnetic Resonance (2012).

F.A. Perras, C.M. Widdifield, and D.L. Bryce,
"QUEST – QUadrupolar Exact SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei," Solid State Nuclear Magnetic Resonance (2012) accepted.
http://dx.doi.org/10.1016/j.ssnmr.2012.05.002

QUEST


myPulse

Dr. Eric Ye (900 NMR Facility/University of Ottawa) has written an applet myPulse (beta version) to calculate the new 90 pulse length, power level and r.f. frequency based on known initial pulse parameters (us, dB) assuming the linear amplifier response. The applet is written in Python and works in the Bruker’s TopSpin environment.

myPulse

The purpose of this applet is similar to the popular Bruker’s pulse program, however the initial parameter input is manual, i.e. does not automatically use p1 (us) and pl1 (dB) values from the currently open dataset. Please enquire if you would like to test this applet and to provide your comments and suggestions. Email: Victor.Terskikh@nrc-cnrc.gc.ca


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