Database-driven software for biological NMR analysis

描述(由申请人提供)： 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进行复杂的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增长到数据库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的地步。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系统。在没有这样的模型的情况下，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数据模型以及支持它的软件之前，生物核磁共振光谱学提供的大部分信息将继续丢失。 该研究项目的长期目标是开发和分发这样一个概念数据模型。该模型的实施将得到多平台软件应用程序的支持。拟议的应用程序包括数据模型和相关数据库，将集成核磁共振数据模型和现有的核磁共振数据处理和分析软件(免费和商业产品)，以提高数据收集、数据分配、数据分析和结构确定阶段的生产率。R21阶段将侧重于数据模型/数据库设计(正在进行中)和开发一个原型应用程序，其中包括一个基于Linux的图形用户界面，该界面将能够与数据库后端和其他可用于Linux平台的核磁共振软件进行交互。在R33阶段，将开发核磁共振数据模型的可视化表示，供研究人员使用，以帮助学习拟议的应用以及理解核磁共振数据。这种表示将允许研究人员在从实验级别到脉冲序列级别的一系列抽象级别上查看核磁共振数据。此外，在第三年和第四年，该软件将被移植到Mac OS X平台上，并将数据库链接为Linux和Mac客户端均可访问的网络后端。应用程序的文档将在R33阶段完成。

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 database 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 system capable of format conversion among the codependent software. In the absence of such a model, much NMR data is considered too complicated to be thoroughly treated and is effectively discarded. Until such a data model is developed and distributed, along with software to support it, the bulk of the information provided by biological NMR spectroscopy will continue to be lost. The long term goal of this research project is to develop and distribute such a conceptual data model. The implementation of the model will be supported by a multi-platform software application. The proposed application including data model and associated database will integrate the NMR data model and existing NMR data processing and analysis software (free and commercial products) to improve productivity at the data collection, data assignment, data analysis and structure determination phases. The R21 phase will focus on the data model/database design (in progress) and development of a prototype application including a Linux-based graphical user interface which will be capable of interacting with the database backend and other NMR software available for the Linux platform. During the R33 phase, a visual representation of the NMR data model will be developed for use by researchers, both to aid in learning the proposed application as well as in understanding NMR data. This representation will allow researchers to view NMR data at a range of levels of abstraction from the experiment level to the pulse-sequence level. In addition, in years 3 and 4, the software will be ported to the Mac OS X platform, with the database linked as a web-accessible backend available to both Linux and Mac clients. Documentation of the application will be completed in the R33 phase.