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Introduction
The CATIA (Cpmg, Anti-trosy, and Trosy Intelligent Analysis) program is designed to analyze CPMG
relaxation dispersion data and extract chemical exchange parameters of a two-site chemically
exchanging system (A = B).
Experimental relaxation dispersion curves in the form of effective transverse relaxation rates v.s.
CPMG pulsing frequency are used as input for the program along with other user-defined input,
such as frequency offset from the RF carrier and scalar J-coupling constants, etc.
The overall idea of the program is that the evolution matrix of the spin-system is integrated over
the pulse sequence and the best-fit parameters (for example differences in chemical shift
between the two exchanging sites; DeltaO) are determined by a least-squares minimization. Normally,
evolution during pulses, phase cycles, longitudinal relaxation, simple cross-correlations, etc. are
taken into account. Depending on the particular problem, a range of different basis sets of the
spin-system and pulse-sequences can be used. For example, while analyzing a relaxation dispersion
obtained by the in-phase sequence (DF Hansen, P Vallurupalli & LE Kay; 2008; J. phys. Chem B)
one would normally chose a simple
basis consisting of 7 elements (E, {Ix,Iy,Iz}_A,{Ix,Iy,Iz}_B), while analyzing more challenging
problems such as Trosy/AntiTrosy data one would chose a more elaborate basis that also includes
the distinction between Trosy and AntiTrosy.
A manual of the program is not available yet, however, it is my hope that the examples provided
in the package along with the built-in "help" command of the program will allow people to use the
program. In the nearest future a (at least simple) manual will be available. Also, the FAQ
of this homepage will contain the most frequently asked questions.
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Download
The archive file for download includes binary code, examples etc.
All: (Examples and all binary executables)
catia.tar.gz
Examples:
catia_Examples.tar.gz
Binary files:
Compiled on Darwin MAC OS X 10.5.4; Intel(R) Core(TM) 2 Duo CPU, MacBookPro4,1 @ 2.4 GHz
Darwin 9.2.2 Darwin Kernel Version 9.2.2: Tue Mar 4 21:17:34 PST 2008; root:xnu-1228.4.31~1/RELEASE_I386 i386
gcc version 4.0.1 (Apple Inc. build 5465)
catia_Darwin_i386 (dynamically linked)
Compiled on Linux Red Hat 9; Intel(R) Pentium(R) 4 CPU 1.80GHz:
Linux 2.4.20-20.9 #1 Mon Aug 18 11:45:58 EDT 2003 i686 i686 i386 GNU/Linux
gcc version 3.2.2 20030222 (Red Hat Linux 3.2.2-5)
catia_Linux_i686 (statically linked)
Compiled on Fedora Core 9; Intel(R) Core(TM)2 Duo CPU E4600 @ 2.40GHz
Linux bax2 2.6.25.14-108.fc9 #1 SMP Mon Aug 4 13:46:35 EDT 2008 x86_64 x86_64 x86_64 GNU/Linux
gcc version 4.3.0 20080428 (Red Hat 4.3.0-8)
catia_Linux_x86_64 (statically linked)
The catia program is not compiled for Microsoft (TM) Windows systems.
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