Future Generation Computer Systems
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This research is concerned with the design and evaluation of an Electronic Laboratory Notebook (ELN) for the simulation of chemical processes. It provides quality provenance information for scientists wishing to compare simulation runs with in vitro experimental data. The research is grounded in the EUROCHAMP-2 community. The community uses a benchmark Master Chemical Mechanism (MCM) in order to undertake their model simulations. The goal is to ensure that, for each atmospheric chamber experiment, a computational model is evaluated/developed using the MCM. This paper builds on earlier research on an ELN for this community. The main contributions are: (1) a re-engineered ELN co-developed by EUROCHAMP-2 chemists and computer scientists where the focus is to enable community scientists to capture and extract useful provenance information, (2) a novel Inline Provenance Node Navigator (IPNav) is provided which enables a modeller to navigate through the trail of the runs as a simulation is created, and (3) the results of an initial user evaluation of the ELN undertaken with two practising modellers.