CONNJUR: A Software Integration Platform for Biomolecular NMR Spectroscopy

生物大分子的核磁共振光谱产生大量的 数据，并需要复杂的知识的分子系统的研究， 成功分析所获得的数据。的规模和复杂性 分子系统已经发展到软件集成 提高NMR研究的生产率，最大限度地提高效率， 核磁共振数据分析，并保证这种分析的有效性。此外，本发明还提供了一种方法， 存在大量有价值的NMR分析工具， 在他们提供和需要的信息中相互依赖。由于这种 相互依赖，一个概念性的数据模型，为原始和分析的核磁共振数据 需要提供数据库和软件集成系统， 相互依赖的软件之间的格式转换。如无此项 软件集成系统，许多核磁共振数据被认为太复杂， 彻底处理并有效丢弃。在这样的系统开发出来之前 生物核磁共振提供的大部分信息 光谱将继续丢失。 这个正在进行的研究项目的长期目标是使生物分子核磁共振 分析更快，更容易，更精确，更便宜， 发布这样一个集成软件环境，被称为EASPJUR。 利用标准的三层体系结构，PSDJUR提供了一个可定制的 用户界面前端，包装第三方NMR软件的中间层 工具，以及用于存储所有数据和元数据的关系数据库后端 属于给定的实验处理流水线。数据库 是从生物分子NMR光谱学的关系数据模型实现的， 捕获原始数据和派生数据的属性，以及语法和 各种数据处理步骤的语义。最重要的是，数据模型 存储各种数据之间的相互关系， 用户可以轻松地跟踪所有数据元素的起源和沿袭 在工作流程中，从而完整地记录 实验

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.