XSophe-Sophe-XeprView (R). A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra

Hanson, Graeme R., Gates, Kevin E., Noble, Christopher J., Griffin, Mark, Mitchell, Anthony and Benson, Simon (2004). XSophe-Sophe-XeprView (R). A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra. In: J. H. Dawson, Journal of Inorganic Biochemistry: 11th International Conference on Biological Inorganic Chemistry. 11th International Conference on Biological Inorganic Chemistry, Cairns, Australia, (903-916). 19 - 23 July, 2003. doi:10.1016/j.jinorgbio.2004.02.003


Author Hanson, Graeme R.
Gates, Kevin E.
Noble, Christopher J.
Griffin, Mark
Mitchell, Anthony
Benson, Simon
Title of paper XSophe-Sophe-XeprView (R). A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra
Conference name 11th International Conference on Biological Inorganic Chemistry
Conference location Cairns, Australia
Conference dates 19 - 23 July, 2003
Proceedings title Journal of Inorganic Biochemistry: 11th International Conference on Biological Inorganic Chemistry   Check publisher's open access policy
Journal name Journal of Inorganic Biochemistry   Check publisher's open access policy
Place of Publication New York , U.S.A
Publisher Elsevier
Publication Year 2004
Sub-type Fully published paper
DOI 10.1016/j.jinorgbio.2004.02.003
ISSN 0162-0134
Editor J. H. Dawson
Volume 98
Issue 5
Start page 903
End page 916
Total pages 14
Language eng
Abstract/Summary The XSophe-Sophe-XeprView((R)) computer simulation software suite enables scientists to easily determine spin Hamiltonian parameters from isotropic, randomly oriented and single crystal continuous wave electron paramagnetic resonance (CW EPR) spectra from radicals and isolated paramagnetic metal ion centers or clusters found in metalloproteins, chemical systems and materials science. XSophe provides an X-windows graphical user interface to the Sophe programme and allows: creation of multiple input files, local and remote execution of Sophe, the display of sophelog (output from Sophe) and input parameters/files. Sophe is a sophisticated computer simulation software programme employing a number of innovative technologies including; the Sydney OPera HousE (SOPHE) partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation linewidth model, parallelization and spectral optimisation. In conjunction with the SOPHE partition scheme and the field segmentation algorithm, the SOPHE interpolation scheme and the mosaic misorientation linewidth model greatly increase the speed of simulations for most spin systems. Employing brute force matrix diagonalization in the simulation of an EPR spectrum from a high spin Cr(III) complex with the spin Hamiltonian parameters g(e) = 2.00, D = 0.10 cm(-1), E/D = 0.25, A(x) = 120.0, A(y) = 120.0, A(z) = 240.0 x 10(-4) cm(-1) requires a SOPHE grid size of N = 400 (to produce a good signal to noise ratio) and takes 229.47 s. In contrast the use of either the SOPHE interpolation scheme or the mosaic misorientation linewidth model requires a SOPHE grid size of only N = 18 and takes 44.08 and 0.79 s, respectively. Results from Sophe are transferred via the Common Object Request Broker Architecture (CORBA) to XSophe and subsequently to XeprView((R)) where the simulated CW EPR spectra (1D and 2D) can be compared to the experimental spectra. Energy level diagrams, transition roadmaps and transition surfaces aid the interpretation of complicated randomly oriented CW EPR spectra and can be viewed with a web browser and an OpenInventor scene graph viewer.
Subjects 280404 Numerical Analysis
C1
250204 Bioinorganic Chemistry
670707 Inorganic industrial chemicals
Keyword Computer simulation software
Q-Index Code C1

 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 193 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 191 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Wed, 23 May 2007, 16:38:02 EST by Mrs Leith Woodall on behalf of Faculty of Science