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Software Projects

DoDe Calculator

The double-quantum dephasing experiment (DoDe) is a homonuclear solid-state NMR experiment to determine effective dipolar couplings and hence distance information between spin-1/2 nuclei. The DoDe calculator is a program intended to help with the setup and analysis of the experiment. It can be used to predict experimentally useful dephasing times and to calculate effective dipolar couplings from experimental dephasing ratios. It has a simple graphical user interface written in Tcl/Tk.

Literature: J.Schmedt auf der Günne, J. Magn. Reson., 180:186-196, 2006 [DOI]
Authors: Philipp von den Hoff, Jörn Schmedt auf der Günne
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Powerlevel Calculator

The Powerlevel Calculator can be used to calculate nutation frequencies, pulse lengths for given flip angles and powerlevels in dB. It may be configured via a separate file for each nucleus and probe. We use it for our Bruker spectrometer with rotor-synchronized R-/C-sequences to save time in calculating specific dB-values for given nutation frequencies. It has a simple graphical user interface written in Tcl/Tk.

Authors: Philipp von den Hoff, Jörn Schmedt auf der Günne
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qNMRutility

The program intends to help with the quantification of NMR signals (both in liquid and solid state) relative to an internal reference and to help provide reasonable error estimates.

qNMRutility is a free piece of software published under the GPL. It is written in TCL/TK. TCL source files and binary versions for linux and MS Windows can be downloaded below. Binary distributions were compiled with the program freewrap. If you make use of this program, we would appreciate if you cite the reference given below.

Reference:
Y.S. Avadhut, D. Schneider, and J. Schmedt auf der Günne. J. Magn. Reson., 201 (2009) 1-6. [ DOI | preprint ]

Author: Jörn Schmedt auf der Günne
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Deconv2Dxy

This program allows a deconvolution of 1D NMR spectra and stacked 1D NMR spectra packed into a 2D file. Its primary use is analysis of 1D spectra and deconvolution of stacked 1D spectra with fixed line-shape and variable intensity parameters. We use it for analysis of experimental data for example from REDOR, DQ-CT and T1-experiments. In case a lineshape is deconvoluted into Gaussian type functions only, the 1st and 2nd moment will be reported in the logfile (extension log1D).

Reference:
D. Jardón Alvarez and J. Schmedt auf der Günne. J. Solid State Nuc. Magn. Reson., 94 (2018) 26-30. [ DOI ]

Author: Jörn Schmedt auf der Günne
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