CONNJUR: A Software Integration Platform for Biomolecular NMR Spectroscopy

描述(申请人提供)：生物大分子的核磁共振光谱学产生大量数据，需要对正在研究的分子系统的复杂知识才能成功分析所获得的数据。分子系统的规模和复杂性已经发展到了这样一个地步，即软件集成对于提高核磁共振研究的生产率、最大限度地提高核磁共振数据分析的效率以及保证此类分析的有效性至关重要。此外，还有大量有价值的核磁共振分析工具，它们提供和需要的信息错综复杂地相互依赖。由于这种相互依赖，需要用于原始和分析的核磁共振数据的概念数据模型，以提供能够在相互依赖的软件之间进行格式转换的数据库和软件集成系统。在没有这样的软件集成系统的情况下，许多核磁共振数据被认为过于复杂，无法彻底处理，因此实际上被丢弃了。在开发和分发这样的系统之前，生物核磁共振光谱学提供的大部分信息将继续丢失。这个正在进行的研究项目的长期目标是通过开发和分发这样一个称为CONNJUR的集成软件环境，使生物分子核磁共振分析更快、更容易、更精确、成本更低。利用标准的三层体系结构，CONNJUR提供了一个可定制的用户界面前端，一个包装第三方核磁共振软件工具的中间层，以及一个用于存储与给定实验处理流水线有关的所有数据和元数据的关系数据库后端。CONNJUR数据库是从生物分子核磁共振波谱的关系数据模型中实现的，捕获原始数据和派生数据的属性，以及各种数据处理步骤的语法和语义。最重要的是，数据模型存储了各种数据片段之间的相互关系，这样用户就可以轻松地跟踪工作流中所有数据元素的来源和谱系，从而完整地记录实验的所有必要方面。公共卫生相关性：项目叙事生物分子核磁共振(核磁共振)是数千名研究人员每天用于药物发现和设计以及疾病生化基础分析的一项至关重要的技术。尽管采集硬件取得了巨大进步，但这些有价值的核磁共振数据目前是使用数十个独立的软件工具进行处理和分析的，这些工具既不能在彼此之间共享数据组件，也不能使用单一的软件环境进行管理。CONNJUR旨在通过提供一个软件集成环境来解决这个问题，该环境将提高数据分析的速度、数量和准确性，从而既降低了核磁共振研究的成本，又增加了将研究成果转化为医疗疗法的前景。

DESCRIPTION (provided by applicant): NMR spectroscopy on biological macromolecules generates vast amounts of data and requires intricate knowledge of the molecular system under study for successful analysis of the acquired data. The size and complexity of the molecular systems have grown to the point where software integration is essential to improve the productivity of NMR studies, maximize the efficiency of NMR data analyses, and guarantee the validity of such analyses. In addition, there exist a large number of valuable NMR analysis tools, intricately interdependent in the information they provide and require. Due to this interdependence, a conceptual data model for both raw and analyzed NMR data is required to provide a database and software integration system capable of format conversion amongst the codependent software. In the absence of such a software integration system, much NMR data is considered too complicated to be thoroughly treated and is effectively discarded. Until such a system is developed and distributed, the bulk of the information provided by biological NMR spectroscopy will continue to be lost. The long term goal of this ongoing research project is to make biomolecular NMR analysis faster, easier, more precise, and less expensive by developing and distributing such an integrated software environment, termed CONNJUR. Utilizing a standard three-tier architecture, CONNJUR provides a customizable user interface front-end, a middle tier which wraps third-party NMR software tools, and a relational database back-end for storage of all data and metadata pertaining to a given experimental processing pipeline. The CONNJUR database is implemented from a relational data model of biomolecular NMR spectroscopy, capturing the attributes of raw and derived data, as well as the syntax and semantics of the various data processing steps. Most importantly, the data model stores the interrelationships between the various pieces of data, such that the user can easily keep track of the provenance and lineage of all data elements within the workflow, thus completely documenting all necessary aspects of an experiment. PUBLIC HEALTH RELEVANCE: Project Narrative Biomolecular NMR (Nuclear Magnetic Resonance) is a critically important technique used daily by thousands of researchers for drug discovery and design as well as for the analysis of the biochemical basis of disease. Despite enormous advances in the acquisition hardware, this valuable NMR data is currently processed and analyzed using dozens of independent software tools which are incapable of either sharing data components between each other or of being managed using a single software environment. CONNJUR aims to solve this problem by providing a software integration environment which will increase the speed, volume and accuracy of data analysis and thereby both decrease the cost of NMR research and increase the promise of translating research findings to medical therapies.