Compound annotation using MS/MS data is the major bottleneck in interpretation of mass spectrometry data during non-targeted screening and suspect screening exposomics studies. Apart from compound identification using available databases or mass spectral libraries, the true challenge comes when completely new compounds have to be identified. Along with recent advances in MS instrumentation that set grounds to a new revolutionary age in environmental exposomics, a multitude of cheminformatics annotation approaches has been developed. Herein, we review the basic principles of the cutting-edge cheminformatics MS-based approaches employed in eco-exposome annotation.

We give a solid background discussing the eco-exposome concept in relation to the advances in MS instrumentation, and define the three crucial cheminformatics tasks used in the eco-exposome annotation: molecular formula assignment, compound prioritization and compound annotation. The basic principles of compound annotation are discussed, which are based on three approaches of utilizing structural information inherent to MS data. These involve direct, indirect and joint annotation approaches. We assess their performance through the ability to annotate eco-exposome constituents. We discuss future perspectives and give directions to new annotation strategies and performance evaluation protocols aiming to solve current issues hampering the incorporation of cheminformatics annotation approaches in regular eco-exposome annotation workflows.

使用MS / MS数据进行化合物批注是在非目标筛选和可疑筛选暴露组学研究过程中质谱数据解释的主要瓶颈。除了使用可用的数据库或质谱库进行化合物鉴定外，当必须鉴定全新的化合物时，真正的挑战就来了。伴随着MS仪器的最新进展，这为环境暴露组学的新的革命时代奠定了基础，还开发了多种化学信息学注释方法。在本文中，我们回顾了在生态体注释中采用的基于MS的尖端化学信息学方法的基本原理。

我们为讨论与MS仪器的发展有关的生态-暴露概念提供了坚实的背景，并定义了在生态-暴露注释中使用的三个关键化学信息学任务：分子式分配，化合物优先化和化合物注释。讨论了复合注释的基本原理，它们基于利用MS数据固有的结构信息的三种方法。这些涉及直接，间接和联合注释方法。我们通过注释生态暴露成分的能力来评估其性能。我们讨论了未来的观点，并为新的注释策略和性能评估协议提供了指导，以解决当前问题，这些问题阻碍了化学信息学注释方法在常规生态暴露注释工作流程中的整合。