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T1calc

By JPG Malthouse

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Description

This program calculates the spin lattice relation time (T1) and linewidth of a carbon atom relaxing by interacting with up 5 different nuclei by dipolar relaxation and or by Chemical Shift anisotropy (CSA) provided you know the rotational correlation time of the molecule.

Output can be printed, saved as a text document or copied and pasted into applications such as Word.

Linewidths and T1 values are calculated for a carbon atom in a rigid isotropically tumbling molecule as described in the following references.

Norton et al., 1977 J.Am.Chem.Soc. 99, 79-83.
Oldfield et al., 1975 J. Biol.Chem. 250, 6368-6380
Doddrell et al., 1972 J.Chem. Phys. 56, 3683-3689

If you want to refresh your knowledge of the practical aspects of 1D NMR you might find the iphone app "NMRQA" on the iTunes app store useful. If you want to analyse pH dependent chemical shift data you might find "ppmfit" on the Mac app store useful.

What's New in Version 1.0.1

The application has been sandboxed and some minor changes made.

Screenshot

Screenshot 1
T1calc
View in Mac App Store
  • USD 3.99
  • Category: Education
  • Updated:
  • Version: 1.0.1
  • Size: 2.2 MB
  • Language: English
  • Developer:

Compatibility: OS X 10.6.6 or later

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