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Category: Communication

Description: This poster describes our recent and ongoing efforts for fostering computational reproducibility for biomolecular nuclear magnetic resonance (bioNMR) data processing. We have designed and supported a custom workflow management system, called CONNJUR Workflow Builder (CWB), over the past decade. We have recently embedded data curation activities within the workflow construction and execution environment, using the PREMIS model for digital preservation as the basic template of a bioNMR processing workflow. In this poster, we describe extending this effort in a goal to produce reproducible provenance records from CWB. To achieve this goal, the bioNMR curation record is being abstracted to the task level in the hope that different software tools can be used for the same spectral reconstruction workflow. Results and limitations will be discussed.