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。对生物体小分子补充的研究创造了大量信息丰富的数据，为生物体的生物学提供了前所未有的见解。在代谢组学中，在不同的生物水平（如生物体、组织、细胞类型或区室水平）内获得小分子的存在及其浓度和在信号传导和调节途径中的作用的证据。代谢组学数据的分析和解释-通过利用化学和生物数据库-汇集来自不同资源的信息来解释化学身份，结构和生物功能。代谢组学资源包含研究的所有证据，例如代谢物结构及其参考光谱，生物作用，位置和浓度，以及实验数据。代谢组学数据的可视化是非常困难的，因为有太多的信息与代谢组学数据有内在的联系。代谢组学需要一个全面的基于网络的可视化和分析工具，以实现高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识别的化学结构及其光谱指纹的信息，部分带有额外的注释。这些数据库旨在通过简单的查询帮助化合物鉴定。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，可视化范围从静态光谱图像到显示光谱（包括信号注释）的交互式解决方案。交互式解决方案允许对可视化进行一些控制，但缺乏显示超出最低限度的文本和图形注释的功能。这些浏览器已被开发为单个数据库的一部分，并被深度集成到他们的系统中。现有的在线光谱浏览器很少能够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，并且只能显示部分信息。开发具有高级制图功能的通用在线光谱查看器既耗时又具有挑战性，该功能支持不同的视图和平台（NMR、MS和色谱法）。这样一个工具是至关重要的，使代谢组学资源的开发和使用，以充分发挥其潜力，并进行互动。由于目前没有灵活的成熟的浏览器，我们将开发一个全面的在线光谱浏览器，代谢组学，是丰富的功能。我们将展示该工具在BBSRC资助的跨物种，跨平台MetaboLights数据库和代谢组学数据库中的实际使用。我们致力于使该工具开源，免费提供，并使用许可证，以鼓励合作和持续发展。

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.