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Title: Effective software support for chemical research
Author: Welsh, Amanda Jayne
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 1993
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This thesis describes the design of a software tool-kit, and the implementation of a sub-set of tools therein. The tool-kit is aimed at the scientific community, providing tools for research in the physical sciences. However, the development of an environment providing effective software support across the entire range of physical sciences is beyond the scope of this thesis. Thus, chemical research, was adopted as a proof of concept case study. A user requirements analysis led to the selection of two applications for implementation: a molecular graphics tool - the Visualisor - and a theoretical modelling tool - the Locator. Molecular graphics was selected because it was considered that such a tool would be useful to many researchers, and because the available molecular graphics tools were observed to be lacking in terms of human-computer interaction principles. Further, such a tool could be used as a base for subsequent implementations. Locating metal-bound hydride ligands in transition metal cluster compounds can be difficult in conventional analytical chemistry. Thus many empirical and theoretical methods have been developed for locating such ligands. One such method has been implemented in the Complete Coordinate Convergence Program (CCCP). However, this tool was found to be user-unfriendly and its success was shown to be dependent on an initial estimate required from users. Thus the Locator was developed. This tool provides an initial estimate of the hydride ligand position(s), for subsequent optimisation by the CCCP code. The performance of the Locator was tested on 178 models, resulting in a favourable success rate of 72%. This figure rises to 84% when the bonding interactions of the hydride ligand(s) are provided by the user. It is considered that the adoption of the Visualisor interface and the addition of the initial estimate routine significantly increased the usability of the tool and the success and accuracy of the results produced.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available