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Other Collaborations

Relaxtion Analysis, with Mark Howard, University of Kent, Canterbury, UK

CcpNmr Analysis currently provides tools to allow users to efficiently extract primary relaxation parameters (T1, T2, Heteronuclear NOE) by measuring spectrum intensity changes and fitting appropriate functions. In collaboration with the Howard lab at University of Kent, CCPN is developing a dedicated relaxation analysis module to go beyond the basic rate fitting and extend this to higher level analysis. This module will provide various tools driven directly from the CCPN data: auto-graphing (T1/T2 etc.), relaxation dispersion analysis, extraction of paramagnetic relaxation enhancement, model-free analysis for estimation of correlation times and order parameters & reduced spectral density mapping.
A preview of a graphing module for the visualisation of T1 and T2 values, with superimposed order parameter and molecular correlation time contours is available for the following link: RelaxationAnalysis.py
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relax.png

The relaxation analysis graphing module:

Solid-State with Vicky Higman, University of Oxford, and Frank Eisenmenger, Hartmut Oschkinat, Leibniz-Institut für Molekulare Pharmakologie, Berlin

 

CCPN continues to expand the provision for solid-state NMR spectroscopy. The general idea is that the user should be able to work with muldimensional solid-state spectra using the same software that is used for liquid-state data. Many of the routines in CcpNmr Analysis are well suited to the study of spectra recorded on solid-state samples using magic angle spinning. Where solid state techniques require specialised tools and analyses the CCPN software has been (and continues to be) expanded to meet the users' needs. Specifically CCPN has incorporated: isotope labelling schemes to filter assignment options, and restraint generation; experiment descriptions detailing solid-state specific magnetisation transfers; and tools for the interpretation of C-N and C-C correlations.

 

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isotopomer.png
An isotopomer from the 1,3-13C-glycerol labelling scheme