Comparing METS and OAI-ORE for Encapsulating Scientific Data Products: A Protein Crystallography Case Study

This paper describes the set of eResearch services developed by the eResearch Lab within the University of Queensland (UQ) for the Structural Genomics (SG) Group at UQ. The aim of these services is to enable collaborative teams of protein crystallographers in the SG group to track their experiments and to manage the plethora and diversity of data that they generate through distributed high-throughput approaches and complex scientific workflows. More specifically we describe: the secure Web-based laboratory information management system (TIMTAM) and the X-ray diffraction image archive (DIMER) used to monitor experiments and record data captured prior to structure determination and the publication of a new crystal structure in public repositories such as the Protein Data bank (PDB). We also describe the services that we have developed to relate the different products generated at each stage in the protein crystallography pipeline through OAI-ORE compound objects. We conclude by comparing the OAI-ORE approach for publishing and sharing related scientific outcomes with the METS-based approach employed by other scientific laboratories.