It is commonly agreed that in silico scientific experiments should be executable and repeatable processes. Most of the current approaches for computational experiment conservation and reproducibility have focused so far on two of the main components of the experiment, namely, data and method. In this paper, we propose a new approach that addresses the third cornerstone of experimental reproducibility: the equipment. This work focuses on the equipment of a computational experiment, that is, the set of software and hardware components that are involved in the execution of a scientific workflow. In order to demonstrate the feasibility of our proposal, we describe a use case scenario on the Text Analytics domain and the application of our approach to it. From the original workflow, we document its execution environment, by means of a set of semantic models and a catalogue of resources, and generate an equivalent infrastructure for reexecuting it.

Reproducible research in scientific workflows is often addressed by tracking the provenance of the produced results. While this approach allows inspecting intermediate and final results, improves understanding, and permits replaying a workflow execution, it does not ensure that the computational environment is available for subsequent executions to reproduce the experiment. In this work, we propose describing the resources involved in the execution of an experiment using a set of semantic vocabularies, so as to conserve the computational environment. We define a process for documenting the workflow application, management system, and their dependencies based on 4 domain ontologies. We then conduct an experimental evaluation using a real workflow application on an academic and a public Cloud platform. Results show that our approach can reproduce an equivalent execution environment of a predefined virtual machine image on both computing platforms.

In the past decades, one of the most common forms of addressing reproducibility in scientific workflow-based computational science has consisted of tracking the provenance of the produced and published results. Such provenance allows inspecting intermediate and final results, improves understanding, and permits replaying a workflow execution. Nevertheless, this approach does not provide any means for capturing and sharing the very valuable knowledge about the experimental equipment of a computational experiment, i.e., the execution environment in which the experiments are conducted. In this work, we propose a novel approach based on semantic vocabularies that describes the execution environment of scientific workflows, so as to conserve it. We define a process for documenting the workflow application and its related management system, as well as their dependencies. Then we apply this approach over three different real workflow applications running in three distinct scenarios, using public, private, and local Cloud platforms. In particular, we study one astronomy workflow and two life science workflows for genomic information analysis. Experimental results show that our approach can reproduce an equivalent execution environment of a predefined virtual machine image on all evaluated computing platforms.

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