NMRbox information management: CONNJUR and BMRB integration

TRD 2总结 生物分子NMR数据计算是复杂的，需要半自动和手动处理步骤。 通过NMRbox平台，可以轻松访问在单个调查期间使用的各种软件工具。 TRD 1的努力确保所有这些软件在相同的操作系统环境中运行。 TRD 2的目标是提供信息管理解决方案，以促进软件互操作性， NMRbox平台（TRD 1）和TRD 3的分析;通过主动策展促进再现性 科学数据集和工作流程;促进实验和衍生数据与信息的整合 从公共数据库中产生新的知识，并帮助聚集这种多样化的实验 数据和元数据，以创建和促进更丰富的沉积到适当的公共数据储存库。一个关键 丰富存储库沉积的一个组成部分是来源元数据的集合， 计算如何被编排以及中间和最终结果如何获得的历史或谱系。知道 如何获得结果的途径是复制和建立科学成果的关键组成部分， 索赔 本项目期间的目标有四个方面。EQUIPJUR数据模型和EQUIPJUR软件集成 环境（NMRbox的组成部分）将被扩展，以捕获更多的元数据， 跟踪出处（或数据沿袭），以促进可重复性，促进软件互操作性， 和不使用NMRbox，并支持更丰富的元数据集，以便向公共数据储存库存放。在 此外，工作流管理系统将得到扩展，以支持高通量计算工作流 通过连接到强大的作业管理系统，如HTCondor和DAGMan。资料及过程 NMRbox的日志记录功能将用于自动收集任何元数据， 这些机制。最后，将通过直接的机器到 机器服务。

TRD2 Summary Biomolecular NMR data computation is complex, requiring both semi-automated and manual processing steps. The NMRbox platform provides easy access to the myriad software tools used during an individual investigation. The efforts of TRD1 ensure that all of this software functions within the same operating system environment. The goals of TRD2 are to provide information management solutions to promote software interoperability across the NMRbox platform (TRD1) and with the analytics of TRD3; to foster reproducibility through the active curation of scientific datasets and workflows; to facilitate the integration of experimental and derived data with information from public databases to generate new knowledge, and to help aggregate this diverse panoply of experimental data and metadata to create and facilitate richer depositions to the appropriate public data repositories. A key component to enriching repository depositions is the collection of provenance metadata which reports on the history or lineage of how computations were orchestrated and intermediate and final results obtained. Knowing the pathway of how results were obtained is a critical component to reproducing and building upon scientific claims. The aims of this project period are fourfold. The CONNJUR data model and CONNJUR software integration environments (integral components of NMRbox) will be extended to capture more metadata to support the tracking of provenance (or data lineage), to foster reproducibility, to promote software interoperability both within and without NMRbox, and to support a richer metadata set for depositions to the public data repositories. In addition, the workflow management system will be extended to support high-throughput computational workflows by connecting to powerful job management systems such as HTCondor and DAGMan. The data and process logging capabilities of NMRbox will be used for automatic harvesting of whatever metadata can be gleaned by these mechanisms. Finally, more direct access to BMRB resources will be provided through direct machine-to- machine services.