Van 't Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, 1090 GD Amsterdam, The Netherlands.
Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, 20 Cornwall Street, Woolloongabba, Queensland 4102, Australia.
Environ Sci Technol. 2023 Sep 26;57(38):14101-14112. doi: 10.1021/acs.est.3c03606. Epub 2023 Sep 13.
Non-targeted analysis (NTA) has emerged as a valuable approach for the comprehensive monitoring of chemicals of emerging concern (CECs) in the exposome. The NTA approach can theoretically identify compounds with diverse physicochemical properties and sources. Even though they are generic and have a wide scope, non-targeted analysis methods have been shown to have limitations in terms of their coverage of the chemical space, as the number of identified chemicals in each sample is very low (e.g., ≤5%). Investigating the chemical space that is covered by each NTA assay is crucial for understanding the limitations and challenges associated with the workflow, from the experimental methods to the data acquisition and data processing techniques. In this review, we examined recent NTA studies published between 2017 and 2023 that employed liquid chromatography-high-resolution mass spectrometry. The parameters used in each study were documented, and the reported chemicals at confidence levels 1 and 2 were retrieved. The chosen experimental setups and the quality of the reporting were critically evaluated and discussed. Our findings reveal that only around 2% of the estimated chemical space was covered by the NTA studies investigated for this review. Little to no trend was found between the experimental setup and the observed coverage due to the generic and wide scope of the NTA studies. The limited coverage of the chemical space by the reviewed NTA studies highlights the necessity for a more comprehensive approach in the experimental and data processing setups in order to enable the exploration of a broader range of chemical space, with the ultimate goal of protecting human and environmental health. Recommendations for further exploring a wider range of the chemical space are given.
非靶向分析（NTA）已成为暴露组中新兴关注化学物质（CECs）全面监测的一种有价值的方法。NTA 方法理论上可以识别具有不同物理化学性质和来源的化合物。尽管它们是通用的，具有广泛的范围，但非靶向分析方法在化学空间的覆盖范围方面存在局限性，因为每个样品中鉴定出的化学物质数量非常低（例如，≤5%）。研究每种 NTA 分析所涵盖的化学空间对于理解与工作流程相关的局限性和挑战至关重要，从实验方法到数据采集和数据处理技术。在这篇综述中，我们检查了 2017 年至 2023 年间发表的、采用液相色谱-高分辨率质谱的最新 NTA 研究。记录了每个研究中使用的参数，并检索了置信水平为 1 和 2 的报告化学品。对所选实验设置和报告质量进行了批判性评估和讨论。我们的研究结果表明，在所审查的 NTA 研究中，只有约 2%的估计化学空间被覆盖。由于 NTA 研究的通用性和广泛范围，在实验设置和观察到的覆盖范围之间几乎没有发现趋势。综述中的 NTA 研究对化学空间的有限覆盖突出表明，需要在实验和数据处理设置中采用更全面的方法，以便能够探索更广泛的化学空间，最终目标是保护人类和环境健康。给出了进一步探索更广泛化学空间的建议。
