NMRbox information management: CONNJUR and BMRB integration

TRD2摘要 生物分子核磁共振数据计算是复杂的，需要半自动和人工处理两个步骤。 通过NMRbox平台，可以轻松访问在个别调查期间使用的各种软件工具。 TRD1的努力确保了所有这些软件在相同的操作系统环境中运行。 TRD2的目标是提供信息管理解决方案，以促进跨 NMRbox平台(TRD1)和TRD3的分析；通过积极的管理培养可再生性 科学数据集和工作流程；促进将实验数据和衍生数据与信息相结合 从公共数据库中产生新的知识，并帮助汇总这些不同的全套实验 数据和元数据，以创建和便利向适当的公共数据储存库提供更丰富的证词。一把钥匙 丰富储存库沉积的组件是起源元数据的集合，它报告 计算如何编排以及如何获得中间和最终结果的历史或血统。知道 如何获得结果的途径是复制和建立在科学基础上的关键组成部分 索赔。 这个项目期的目标有四个。CONNJUR数据模型与CONNJUR软件集成 环境(NMRbox的组成部分)将进行扩展，以捕获更多元数据以支持 跟踪出处(或数据沿袭)，以促进可重复性，促进软件互操作性 并且没有NMRbox，并支持更丰富的元数据集以供公共数据储存库使用。在……里面 此外，工作流管理系统将扩展为支持高吞吐量的计算工作流 通过连接到HTCondor和Dagman等强大的作业管理系统。数据和流程 NMRbox的日志记录功能将用于自动收集任何可以通过以下方式收集的元数据 这些机制。最后，BMRB资源将通过直接机器对 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.