Non-targeted Screening in Environmental Monitoring Programs

Crimmins, Bernard S.; Holsen, Thomas M.

doi:10.1007/978-3-030-15950-4_43

Cited by 4 publications

(3 citation statements)

References 107 publications

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“…Untargeted metabolomics techniques are emerging tools in environmental monitoring of compound transportation and transformation (Crimmins & Holsen, 2019). They have also been successfully used to characterize DOM in ground- (Aukes & Schiff, 2021;Benk et al, 2019;Hofmann et al, 2020), soil- (Danczak et al, 2020;Lu et al, 2020;Seifert et al, 2016;Ueberschaar et al, 2021) and surface-waters (Aukes & Schiff, 2021;Danczak et al, 2020;Drake et al, 2020;Garayburu-Caruso et al, 2020;Hawkes et al, 2020;Lu et al, 2020;Lynch et al, 2019;Patriarca & Hawkes, 2021;Pemberton et al, 2020;Raeke et al, 2017;Seifert et al, 2016;Tanentzap et al, 2019;Wologo et al, 2021).…”

Section: Main Text Introductionmentioning

confidence: 99%

Groundwater metabolome responds to recharge in fractured sedimentary strata

Zerfaß

Lehmann

Ueberschaar

et al. 2022

Preprint

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Understanding the sources, structure and fate of dissolved organic matter (DOM) in groundwater is paramount for protection and sustainable use of this vital resource. On its passage through the Critical Zone, DOM is subject to biogeochemical conversions. Therefore, it carries valuable cross-habitat information for monitoring and predicting the stability of groundwater ecosystem services and assessing these ecosystems’ response to fluctuations caused by external impacts such as climatic extremes. Challenges arise from insufficient knowledge on groundwater metabolite composition and dynamics due to a lack of consistent analytical approaches for long-term monitoring. Our study establishes groundwater metabolomics to decipher the complex biogeochemical transport and conversion of DOM. We explore fractured sedimentary bedrock along a hillslope recharge area by a 5-year untargeted metabolomics monitoring of oxic perched and anoxic phreatic groundwater. A summer with extremely high temperatures and low precipitation was included in the monitoring. Water was accessed by a sampling well-transect and regularly collected for liquid chromatography-mass spectrometry (LC-MS) investigation. Dimension reduction of the resulting complex data set by principal component analysis revealed that metabolome dissimilarities between distant wells coincide with transient cross-stratal flow indicated by groundwater levels. Time series of the groundwater metabolome data provides detailed insights into subsurface responses to recharge dynamics. We demonstrate that dissimilarity variability between groundwater bodies with contrasting aquifer properties coincides with recharge dynamics. This includes groundwater high- and lowstands as well as recharge and recession phases. Our monitoring approach allows to survey groundwater ecosystems even under extreme conditions. The metabolome was otherwise highly variable lacking seasonal patterns and did not segregate by geographic location of sampling wells, thus ruling out vegetation or (agricultural) land use as primary driving factor. Patterns that emerge from metabolomics monitoring give insight into subsurface ecosystem functioning and water quality evolution, essential for sustainable groundwater use and climate change-adapted management.

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Section: Main Text Introductionmentioning

confidence: 99%

Groundwater metabolome responds to recharge in fractured sedimentary strata

Zerfaß

Lehmann

Ueberschaar

et al. 2022

Preprint

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“…Suspect and non-target screening are the two main strategies used for the exhaustive search of the known and unknown compound where almost no reference material is available. In recent years, the use of these screening techniques in the environmental field has greatly increased, particularly for the non-target analysis of pharmaceuticals, pesticides, hormones in surface and treated water [12,13]. Reversewise, the presence of cyanotoxins in surface water has only been investigated by few authors using this type of analysis [11,14,15,16].…”

Section: Introductionmentioning

confidence: 99%

A Data-Independent Methodology for the Structural Characterization of Microcystins and Anabaenopeptins Leading to the Identification of Four New Congeners

Roy-Lachapelle

Solliec

Sauvé

et al. 2019

Toxins

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Toxin-producing cyanobacteria are responsible for the presence of hundreds of bioactive compounds in aquatic environments undergoing increasing eutrophication. The identification of cyanotoxins is still emerging, due to the great diversity of potential congeners, yet high-resolution mass spectrometry (HRMS) has the potential to deepen this knowledge in aquatic environments. In this study, high-throughput and sensitive on-line solid-phase extraction ultra-high performance liquid chromatography (SPE-UHPLC) coupled to HRMS was applied to a data-independent acquisition (DIA) workflow for the suspect screening of cyanopeptides, including microcystin and anabaenopeptin toxin classes. The unambiguous characterization of 11 uncommon cyanopeptides was possible using a characterization workflow through extensive analysis of fragmentation patterns. This method also allowed the characterization of four unknown cyanotoxins ([Leu1, Ser7] MC-HtyR, [Asp3]MC-RHar, AP731, and AP803). The quantification of 17 common cyanotoxins along with the semi-quantification of the characterized uncommon cyanopeptides resulted with the identification of 23 different cyanotoxins in 12 lakes in Canada, United Kingdom and France. The concentrations of the compounds varied between 39 and 41,000 ng L−1. To our knowledge, this is the first DIA method applied for the suspect screening of two families of cyanopeptides simultaneously. Moreover, this study shows the great diversity of cyanotoxins in lake water cyanobacterial blooms, a growing concern in aquatic systems.

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“…NTA studies employ various analytical hardware and software, with many using high-resolution mass spectrometry (HRMS). Diverse fields such as medicine, food science, and environmental health now leverage or retrospectively mine NTA data sets to provide innovative solutions to intractable problems. − Example applications include identifying early disease state biomarkers, − classifying samples for food safety evaluations, and characterizing emerging contaminants in human-impacted environments. , …”

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confidence: 99%

Nontargeted Analysis Study Reporting Tool: A Framework to Improve Research Transparency and Reproducibility

et al. 2021

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Non-targeted analysis (NTA) workflows using mass spectrometry are gaining popularity in many disciplines, but universally accepted reporting standards are nonexistent. Current guidance addresses limited elements of NTA reportingmost notably, identification confidenceand is insufficient to ensure scientific transparency and reproducibility given the complexity of these methods. This lack of reporting standards hinders researchers' development of thorough study protocols and reviewers' ability to efficiently assess grant and manuscript submissions. To overcome these challenges, we developed the NTA Study Reporting Tool (SRT), an easy-touse, interdisciplinary framework for comprehensive NTA methods and results reporting. Eleven NTA practitioners reviewed eight published articles covering environmental, food, and health-based exposomic applications with the SRT. Overall, our analysis demonstrated that the SRT provides a valid structure to guide study design and manuscript writing, as well as to evaluate NTA reporting quality. Scores self-assigned by authors fell within the range of peer-reviewer scores, indicating that SRT use for self-evaluation will strengthen reporting practices. The results also highlighted NTA reporting areas that need immediate improvement, such as analytical sequence and quality assurance/quality control information. Although scores intentionally do not correspond to data/results quality, widespread implementation of the SRT could improve study design and standardize reporting practices, ultimately leading to broader use and acceptance of NTA data.

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Non-targeted Screening in Environmental Monitoring Programs

Cited by 4 publications

References 107 publications

Groundwater metabolome responds to recharge in fractured sedimentary strata

Groundwater metabolome responds to recharge in fractured sedimentary strata

A Data-Independent Methodology for the Structural Characterization of Microcystins and Anabaenopeptins Leading to the Identification of Four New Congeners

Nontargeted Analysis Study Reporting Tool: A Framework to Improve Research Transparency and Reproducibility

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