Open data management solutions for problem solving environments:application of distributed authoring and versioning to the ExtensibleComputational Chemistry Environment

摘要

Next-generation problem solving environments (PSEs) promisesignificant advances over those now available. They will span scientificdisciplines and incorporate collaboration capabilities. They will hostfeature-detection and other agents, allow data mining and pedigreetracking, and provide access from a wide range of devices. Fundamentalchanges in PSE architecture are required to realize these and other PSEgoals. This paper focuses specifically on issues related to datamanagement and recommends an approach based on open, metadata-drivenrepositories with loosely defined, dynamic schemas. Benefits of thisapproach are discussed and the redesign of the Extensible ComputationalChemistry Environment's (Ecce) data storage architecture to use such arepository is described, based on the distributed authoring andversioning (DAV) standard. The suitability of DAV for scientific data,the mapping of the Ecce schema to DAV, and promising initial results arepresented