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Electrochemical parameter optimization using scientific workflows

Conference Paper


Abstract


  • Modern chemistry involves a mix of experimentation and computer-supported theory. Historically, these skills have been provided by different groups, and range from traditional "wet" laboratory science to advanced numerical simulation. This paper discusses the application of advanced e-Science software tools to electrochemistry research and involves collaboration between laboratories at Monash and Oxford Universities. In particular, we show how the Nimrod/OK tool can be used to automate the estimation of electrochemical parameters in Fourier transformed voltammetry. Replacing an ad-hoc manual process with e-Science tools both accelerates the process and produces more accurate solutions. In this work much attention was given to the role of the scientist user. During the research, Nimrod/K (on which Nimrod/OK is built) was extended to shield that user from technical details of the grid infrastructure; a new system of file management and grid abstraction has been incorporated. © 2010 IEEE.

UOW Authors


  •   Enticott, Colin (external author)
  •   Peachey, Tom (external author)
  •   Abramson, David (external author)
  •   Mashkina, Elena (external author)
  •   Lee, Chong Yong
  •   Bond, Alan M. (external author)
  •   Kennedy, Gareth F. (external author)
  •   Gavaghan, David J. (external author)
  •   Elton, Darrell (external author)

Publication Date


  • 2010

Citation


  • Enticott, C., Peachey, T., Abramson, D., Mashkina, E., Lee, C., Bond, A., Kennedy, G., Gavaghan, D. & Elton, D. (2010). Electrochemical parameter optimization using scientific workflows. Proceedings - 2010 6th IEEE International Conference on e-Science, eScience 2010 (pp. 324-330). United States: Institute of Electrical and Electronics Engineers.

Scopus Eid


  • 2-s2.0-79951827432

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1691

Has Global Citation Frequency


Start Page


  • 324

End Page


  • 330

Place Of Publication


  • United States

Abstract


  • Modern chemistry involves a mix of experimentation and computer-supported theory. Historically, these skills have been provided by different groups, and range from traditional "wet" laboratory science to advanced numerical simulation. This paper discusses the application of advanced e-Science software tools to electrochemistry research and involves collaboration between laboratories at Monash and Oxford Universities. In particular, we show how the Nimrod/OK tool can be used to automate the estimation of electrochemical parameters in Fourier transformed voltammetry. Replacing an ad-hoc manual process with e-Science tools both accelerates the process and produces more accurate solutions. In this work much attention was given to the role of the scientist user. During the research, Nimrod/K (on which Nimrod/OK is built) was extended to shield that user from technical details of the grid infrastructure; a new system of file management and grid abstraction has been incorporated. © 2010 IEEE.

UOW Authors


  •   Enticott, Colin (external author)
  •   Peachey, Tom (external author)
  •   Abramson, David (external author)
  •   Mashkina, Elena (external author)
  •   Lee, Chong Yong
  •   Bond, Alan M. (external author)
  •   Kennedy, Gareth F. (external author)
  •   Gavaghan, David J. (external author)
  •   Elton, Darrell (external author)

Publication Date


  • 2010

Citation


  • Enticott, C., Peachey, T., Abramson, D., Mashkina, E., Lee, C., Bond, A., Kennedy, G., Gavaghan, D. & Elton, D. (2010). Electrochemical parameter optimization using scientific workflows. Proceedings - 2010 6th IEEE International Conference on e-Science, eScience 2010 (pp. 324-330). United States: Institute of Electrical and Electronics Engineers.

Scopus Eid


  • 2-s2.0-79951827432

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1691

Has Global Citation Frequency


Start Page


  • 324

End Page


  • 330

Place Of Publication


  • United States