Recording and using provenance in a protein compressibility experiment

Very large scale computations are now becoming routinely used as a methodology to undertake scientific research. In this context, 'provenance systems' are regarded as the equivalent of the scientist's logbook for in silica experimentation: provenance captures the documentation of the process that led to some result. Using a protein compressibility analysis application, we derive a set of generic use cases for a provenance system. In order to support these, we address the following fundamental questions: what is provenance? how to record it? what is the performance impact for grid execution? what is the performance of reasoning? In doing so, we define a technology-independent notion of provenance that captures interactions between components, internal component information and grouping of interactions, so as to allow us to analyse and reason about the execution of scientific processes. In order to support persistent provenance in heterogeneous applications, we introduce a separate provenance store, in which provenance documentation can be stored, archived and queried independently of the technology used to run the application. Through a series of practical tests, we evaluate the performance impact of such a provenance system. In summary, we demonstrate that provenance recording over-head of our prototype system remains under 10% of execution time, and we show that the recorded information successfully supports our use cases in a performant manner.