CONNJUR: A Software Integration Platform for Biomolecular NMR Spectroscopy

点击翻译按钮获取中文摘要

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.