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EPR of Free Radicals in Solids pp 197–237Cite as

XSophe — Sophe — XeprView

A computer simulation software suite for the analysis of continuous wave EPR spectra

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Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 10))

Abstract

The XSophe-Sophe-XeprView computer simulation software suite provides scientists with an easy-to-use research tool for the analysis of isotropic, randomly orientated and single crystal continuous wave electron paramagnetic resonance (CW EPR) spectra. XSophe provides an X Windows graphical user interface to the Sophe programme allowing; the creation of multiple input files, the local and remote execution of Sophe and display of Sophelog (output from Sophe) and input parameters/files. Sophe is a sophisticated computer simulation software programme with a number of innovative technologies including; the Sophe partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation line width model, parallelisation (OpcnMP — for SGI computers running the lrix operating system) and spectral optimisation. In conjunction with the SOPHE partition scheme and the field segmentation algorithm, the SOPHE interpolation scheme and mosaic misorientation linewidth model greatly increase the speed of simulations for most spin systems. The output of CW EPR spectra (1D and 2D) from the Sophe programme can be visualised in conjunction with the experimental spectrum in XeprView or Xepr. Energy level diagrams, transition roadmaps and transition surfaces aid the interpretation of complicated randomly orientated EPR spectra and can he viewed with a netscape browser and an OpenInventor scene graph viewer.

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References

  1. J. R. Pilbrow, “Transition Ion Electron Paramagnetic Resonance”, Clarendon Press, Oxford, 1990.

    Google Scholar 

  2. F. E. Mabbs, D. C. Collison, “Electron Paramagnetic Resonance of Transition Metal Compounds”, Elsevier, Amsterdam, 1992.

    Google Scholar 

  3. R. Basosi, W.E. Antholine, J.S. Hyde, “Multifrequency ESR of Copper Biophysical Applications” in “Biological Magnetic Resonance”, L.J. Berliner, J. Reuben Eds., Vol. 13, New York, Plenum Press, 1993.

    Google Scholar 

  4. G.R. Hanson, A.A. Brunette, A.C. McDonell, K.S. Murray, A.G. Wedd, J. Amer. Chem. Soc., 103 (1981) 1953.

    Google Scholar 

  5. Y.S. Lebedev, Appl. Magn. Reson., 7 (1994) 339.

    Article  CAS  Google Scholar 

  6. L.C. Brunel, Appl. Magn. Reson., 11 (1996) 417.

    Article  CAS  Google Scholar 

  7. E.J. Reijerse, P.J. vanDam, A.A.K. Klaassen, W.R. Hagen, P.J.M. vanBentum, G.M. Smith, Appl. Magn. Reson, 14 (1998) 153.

    Article  CAS  Google Scholar 

  8. A. Abragam, B. Bleaney, B., “Electron Paramagnetic Resonance of Transition tons.” Clarendon Press, Oxford, 1970.

    Google Scholar 

  9. A. Bencini, D. Gatteschi, “EPR of Exchange Coupled Systems”, Springer-Verlag, Berlin, 1990.

    Google Scholar 

  10. T. D. Smith, J. R. Pilbrow, Coord. Chem. Rev., 13 (1974) 173.

    Article  CAS  Google Scholar 

  11. P. C. Taylor, J. F. Baugher, H. M. Kriz, Chem. Rev., 75 (1975) 203.

    Article  CAS  Google Scholar 

  12. J. D. Swalen, H. M. Gladney, IBM J. Res. Dev., 8 (1964) 515.

    Article  CAS  Google Scholar 

  13. J. D. Swalen, T. R. L. Lusebrink, D. Ziessow, Magn. Reson. Rev., 2 (1973) 165.

    Google Scholar 

  14. H. L. Vancamp, A. H. Heiss, Magn. Reson. Rev., 7 (1981) 1.

    CAS  Google Scholar 

  15. B.J. Gaffney, H.J. Silverstone, “Simulation of the EMR Spectra of the High-Spin iron in proteins” in “Biological Magnetic Resonance”, (L.J. Berliner, J. Reuben Eds.) Vol. 13, New York, Plenum Press, 1993.

    Google Scholar 

  16. S. Brumby, J. Magn. Reson., 39 (1980) 1, ihid 40 (1980) 157.

    Google Scholar 

  17. D. Wang, G.R. Hanson, J. Magn. Reson. A, 117 (1995) 1.

    Google Scholar 

  18. D. Wang, G.K. Hanson, Appl. Mago. Reson., 11 (1996) 401.

    Article  CAS  Google Scholar 

  19. K.E. Gates, M. Griffin, G.R. Hanson, K. Burrage, J. Magn. Reson., 135 (1998) 104.

    Article  CAS  Google Scholar 

  20. R. L. Belford, M. J. Nilges, EPR Symposium 21st Rocky Mountain Conference, Denver, Colorado, 1979.

    Google Scholar 

  21. A. M. Maurice. PhD thesis, University of Illinois, Urbana, Illinois, 1980.

    Google Scholar 

  22. M. J. Nilges, PhD thesis, University of Illinois, Urbana, Illinois, 1979.

    Google Scholar 

  23. M. C. M. Gribnau, J. L. C. van Tits, E. J. Reijerse, J. Magn. Reson., 90 (1990) 474.

    CAS  Google Scholar 

  24. A.Kretter, J. Huttermann, J. Magn. Resort. 93 (1991) 12.

    Google Scholar 

  25. M. Griffin, A. Muys, C. Noble, D. Wang, C. Eldershaw, K.E. Gates, K. Burrage, G.R. Hanson, Mol. Phys. Rep., 26 (1999) 60.

    CAS  Google Scholar 

  26. M. Heichel, P. Höfer, A. Kamlowski, M. Griffin, A. Muys, C. Noble, D. Wang, G.R. Hanson, C. Eldershaw, K.E. Gates, K. Burrage, Broker Report, 148 (2000), 6.

    Google Scholar 

  27. XSophe Release Notes, 1.1.1(2002).

    Google Scholar 

  28. E. Anderson, Z. Bai, C. Bischof, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, S. Ostrouchov, D. Sorensen, “LAPACK Users’ Guide”, SIAM, Philadelphia, 1992.

    Google Scholar 

  29. J. R. Pilbrow, J. Magn. Reson., 58 (1984) 186.

    CAS  Google Scholar 

  30. G. R. Sinclair, PhD thesis, Monash University, 1988.

    Google Scholar 

  31. J.R. Pilbrow, G.R. Sinclair, D.R. Hutton, G.J. Troup, J. Mag. Reson., 52 (1983) 386.

    CAS  Google Scholar 

  32. K.E. Gates, M. Griffin, G.R. Hanson, K. Burrage, J. Magri. Reson., 135 (1998) 104.

    Article  CAS  Google Scholar 

  33. M. Griffin, PhD thesis, The University of Queensland, 2002.

    Google Scholar 

  34. D. W. Alderman, M. S. Solum and D. M. Grant, J. Chem. Phys., 84 (1986) 3717.

    Article  CAS  Google Scholar 

  35. M. J. Mombourquette, J. A. Weil, J. Mago. Reson., 99 (1992) 37.

    CAS  Google Scholar 

  36. G. van Veen, J. Magn. Reson., 38 (1978) 91.

    Google Scholar 

  37. D. Nettar, N.I. Villafranca, J. Magn. Reson., 64 (1985) 61.

    CAS  Google Scholar 

  38. M.I. Scullane, L.K. White, N.D. Chasteen, J. Magn. Reson., 47 (1982) 383.

    CAS  Google Scholar 

  39. D.G. McGavin, M.J. Mombourquette, J.A. Weil, “EPR ENDOR User’s manual”, University of Saskatchewan, Saskatchewan, Canada. 1993.

    Google Scholar 

  40. G.G. Belford, R.L. Belford, J.F. Burkhalter, J. Magn. Reson., 11 (1973) 251.

    CAS  Google Scholar 

  41. B.-Q. Su, D.-Y. Liu, “Computational geometry - Curves and Surface Modelling”, Academic Press, Singapore, 1989.

    Google Scholar 

  42. C.J. Noble, G.R. Hanson, K.E. Gates, Unpublished Results.

    Google Scholar 

  43. D. Shaltiel, W. Low, Phys. Rev. 124 (1961) 1062.

    Google Scholar 

  44. D. Kivelson, J. Chem. Phys. 33 (1960) 1094.

    Google Scholar 

  45. R. Wilson, D. Kivelson, J. Chem. Phys. 44 (1966) 154, ibid 44 (1966) 4440.

    Google Scholar 

  46. P.W. Atkins, D. Kivelson, J. Chem. Phys. 44 (1966) 169.

    Article  CAS  Google Scholar 

  47. W. Froncisz, J.S. Hyde, J. Chem_ Phys. 73 (1980) 3123.

    Google Scholar 

  48. J.S. Hyde, W. Froncisz, Arm. Rev. Biophys. Bioeng. 11 (1982) 391.

    Article  CAS  Google Scholar 

  49. R.F. Wenzel, Y.W. Kim, Phys. Rev. 140 (1965) 1592.

    Google Scholar 

  50. S.K. Misra, J. Mag. Reson., 23 (1976) 403.

    Google Scholar 

  51. S.K., Misra, Mag. Reson. Rev., 10 (1986) 285.

    Google Scholar 

  52. S.K., Misra, Physica, 121B (1983) 193.

    CAS  Google Scholar 

  53. S.K., Misra, S. Subramanian, J. Physics C, 15 (1982) 7199.

    Article  CAS  Google Scholar 

  54. Spin Hamiltonian parameters are constrained to a portion of P-space as this will prevent the generation of a NULL spectrum.

    Google Scholar 

  55. R. Hooke, T.A. Jeeves, J. Assoc. Computing Machinery, 8 (1961) 212.

    Article  Google Scholar 

  56. W. Spendley, G.R. Hext, F.R. Himsworth, Technometrics, 4 (1962) 441.

    Article  Google Scholar 

  57. D.M. Nicholson, A. Chowdhary, L. Schwartz, Physical Review B, 29 (1984) 1633.

    Google Scholar 

  58. I.O. Bohachevsky, M.E. Johnson, L.S. Myron, Technometrics, 28 (1986) 209.

    Article  Google Scholar 

  59. A. Corana, M. Marchesi, C. Martini, S. Ridella, ACM Trans. Math. Software, 13 (1987) 262.

    Article  Google Scholar 

  60. H. Heynderickx, H. De Raedt, D. Schoemaker, J. Magn. Reson., 70 (1986) 134.

    CAS  Google Scholar 

  61. R. Basosi, G. Della Lunga, R. Pogni, Appl. Magn. Reson., 11 (1996) 437.

    Article  CAS  Google Scholar 

  62. G. Schenk, C.L. Boutchard, L.E. Carrington, C.J. Noble, B. Moubaraki, B., J. de Jersey, G.R. Hanson, S. Hamilton, J. Biol. Chem., 276 (2001) 19084.

    Article  CAS  Google Scholar 

  63. A. McCaleif, S. Bottle, G.R. Hanson, Unpublished Results.

    Google Scholar 

  64. G.R. Hanson, G.R. Wilson, T.D. Bailey, J.R. Pilbrow, A.G. Wedd, J. Amer. Chem. Soc.. 109 (1987) 2609.

    Google Scholar 

  65. G.L. Wilson, R.J. Greenwood, J.R. pilbrow, J.T. Spence, A.G. Wedd, J. Amer. chem. Soc., 113 (1991) 6803.

    Google Scholar 

  66. K.J. Greenwood, G.L. Wilson, J.K. pilbrow, A.G. Wedd, J. Amer. chem. Soc., 115 (1993) 5385.

    Article  CAS  Google Scholar 

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Author information

Authors and Affiliations

  1. Center for Magnetic Resonance, St. Lucia, Queensland, Australia, 4072

    Graeme R. Hanson, Christopher J. Noble, Anthony Mitchell, Simon Benson & Mark Griffin

  2. Department of Mathematics, The University of Queensland, St. Lucia, Queensland, Australia, 4072

    Kevin E. Gates, Mark Griffin & Kevin Burrage

Authors
  1. Graeme R. Hanson
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  2. Kevin E. Gates
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  3. Christopher J. Noble
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  4. Anthony Mitchell
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  5. Simon Benson
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  6. Mark Griffin
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  7. Kevin Burrage
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Editor information

Editors and Affiliations

  1. Department of Physics and Measurement Technology, Linköping University, S-581 83, Linköping, Sweden

    Anders Lund

  2. Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, 739-8527, Higashi-Hiroshima, Japan

    Masaru Shiotani

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© 2003 Springer Science+Business Media Dordrecht

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Hanson, G.R. et al. (2003). XSophe — Sophe — XeprView. In: Lund, A., Shiotani, M. (eds) EPR of Free Radicals in Solids. Progress in Theoretical Chemistry and Physics, vol 10. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-5166-6_5

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  • DOI: https://doi.org/10.1007/978-1-4757-5166-6_5

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4419-5246-2

  • Online ISBN: 978-1-4757-5166-6

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