A comprehensive online spectra analysis and visualisation tool for the OMICS sciences

代谢组学是一门高度数据生成和知识驱动的科学。对生物体小分子补体的研究创造了大量信息丰富的数据，这些数据为生物体的生物学提供了前所未有的见解。在代谢组学中，小分子的存在及其在信号和调节途径中的浓度和作用的证据是在不同的生物水平上获得的，例如生物体、组织、细胞类型或隔室水平。代谢组学数据的分析和解释--通过利用化学和生物数据库--汇集了来自不同来源的信息，以解释化学特性、结构和生物功能。代谢组学资源包含研究的所有证据，如代谢物结构及其参考光谱、生物学作用、位置和浓度，以及实验数据。代谢组学数据的可理解性可视化是极其困难的，因为与其内在联系的信息过多。代谢组学对基于网络的综合可视化和分析工具的需求很高，以实现有效的数据探索和可视化。现有的代谢组学数据库存储有关已鉴定的化学结构及其光谱指纹的信息，部分带有额外的注释。这些数据库的设计目的是通过简单的查询来帮助化合物识别。因此，这些数据库的数据可视化能力仅限于特定任务。根据数据库的不同，可视化的范围从光谱的静态图像到显示包括信号注释的光谱的交互解决方案。交互式解决方案允许对可视化进行一些控制，但缺乏显示文本和图片注释的功能，超出了最低限度。这些查看器是作为个人数据库的一部分开发的，并深度集成到他们的系统中。现有的几个在线频谱查看器可以通过一定程度的光谱比较功能或数据库查询来可视化结果，并且只显示部分信息。开发具有支持不同视图和平台(核磁共振、MS和层析)的高级图表功能的通用在线光谱查看器既耗时又具有挑战性。这样的工具对于代谢组学资源的开发和利用是至关重要的，并使其具有互动性。由于目前没有灵活的成熟查看器可用，我们将开发一个全面的代谢组学在线谱查看器，该查看器具有丰富的功能。我们将在BBSRC资助的跨物种、跨平台的代谢组学数据库和存储库中演示该工具的实际使用情况。我们致力于使该工具开源、免费使用，并使用许可许可来鼓励协作和持续开发。

Metabolomics is a highly data-generating and knowledge-driven science. The study of the small molecule complement of an organism creates large amounts of information-rich data that provide unprecedented insights into an organism's biology. In metabolomics, evidence of the occurrence of small molecules as well as their concentrations and role in signalling and regulatory pathways is acquired within different biological levels such as the organism, tissue, cell type, or compartment level. Analysis and interpretation of metabolomics data - through utilisation of chemical and biological databases - brings together information from different resources to explain chemical identities, structures, and biological function.Metabolomics resources contain all evidence from a study such as metabolite structures and their reference spectra, biological roles, locations and concentrations, as well as experimental data. Comprehensible visualisation of metabolomics data is extremely difficult because of the plethora of information that is inherently connected to it. There is high demand for a comprehensive web-based visualisation and analysis tool for metabolomics to enable efficient data exploration and visualisation.Existing databases for metabolomics store information about identified chemical structures and their spectroscopic fingerprints, partially with additional annotations. The databases are designed to aid in compound identification through simple queries. The data visualisation capability of these databases is thus limited to specific tasks. Depending on the database, visualisation ranges from static images of spectra to interactive solutions that show spectra including signal annotations. The interactive solutions allow some control over the visualisation but lack functionality to display textual and pictorial annotations beyond the bare minimum. These viewers have been developed as part of individual databases and are deeply integrated into their systems.Few existing online spectrum viewers are good for visualising results with some degree of spectral comparison capabilities or database queries, and only show partial information. It is time consuming and challenging to develop a generic online spectrum viewer with advanced charting functionality that supports different views and platforms (NMR, MS, and chromatography). Such a tool is crucial to enable metabolomics resources to be developed and used to their full potential and to be interactive. With no flexible full-fledged viewer currently available, we will develop a comprehensive online spectrum viewer for metabolomics that is enriched in such functionality. We will demonstrate practical usage of the tool in the BBSRC-funded cross-species, cross-platform MetaboLights database and repository for metabolomics data. We are committed to make the tool open-source, freely available, and to use permissive licensing to encourage collaboration and continuous development.