catia for linux,D. Flemming Hansen -> Programs -> CATIA

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.