CONNJUR: A Software Integration Platform for Biomolecular NMR Spectroscopy

描述（由申请人提供）：生物大分子的核磁共振波谱产生大量数据，需要对所研究的分子系统有复杂的了解，才能成功分析所获得的数据。分子系统的大小和复杂性已经增长到这样的程度，软件集成是必不可少的，以提高核磁共振研究的生产力，最大限度地提高核磁共振数据分析的效率，并保证这种分析的有效性。此外，存在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。由于这种相互依赖关系，需要一个用于原始和分析NMR数据的概念数据模型，以提供一个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。在没有这样一个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而无法彻底处理，从而被有效地丢弃。在这样一个系统被开发和分发之前，生物核磁共振波谱所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集成的软件环境，使生物分子核磁共振分析更快，更容易，更精确，更便宜，称为CONNJUR。利用标准的三层架构，CONNJUR提供了一个可定制的用户界面前端，一个封装第三方NMR软件工具的中间层，以及一个用于存储与给定实验处理管道相关的所有数据和元数据的关系数据库后端。CONNJUR数据库从生物分子核磁共振光谱的关系数据模型实现，捕获原始和派生数据的属性，以及各种数据处理步骤的语法和语义。最重要的是，数据模型存储了各个数据块之间的相互关系，这样用户就可以很容易地跟踪工作流中所有数据元素的来源和沿路，从而完整地记录实验的所有必要方面。生物分子核磁共振（核磁共振）是一项至关重要的技术，每天被成千上万的研究人员用于药物发现和设计以及疾病的生化基础分析。尽管在采集硬件方面取得了巨大的进步，但这些宝贵的NMR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，这些软件工具既不能在彼此之间共享数据组件，也不能使用单个软件环境进行管理。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，从而降低核磁共振研究的成本，并增加将研究成果转化为医学疗法的希望。

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.