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Updated: Jun 22, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
A user-orientated approach to provenance capture and representation for in silico experiments, explored within the
Chris J Martin1, Mohammed H Haji, Peter K Jimack
1School of Chemistry, University of Leeds, Leeds LS2 9JT, UK. christopher.martin@environment-agency.gov.uk
Abstract:
We present a novel user-orientated approach to provenance capture and representation for in silico experiments, contrasted against the more systems-orientated approaches that have been typical within the e-Science domain. In our approach, we seek to capture the scientist's reasoning in the form of annotations as an experiment evolves, while using the scientist's terminology in the representation of process provenance. Our user-orientated approach is applied in a case study within the atmospheric chemistry domain: we consider the design, development and evaluation of an electronic laboratory notebook, a provenance capture and storage tool, for iterative model development.
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