Non-targeted Screening in Environmental Monitoring Programs

Crimmins, Bernard S.; Holsen, Thomas M.

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

Cited by 6 publications

(4 citation statements)

References 107 publications

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“…In our laboratory, TOF and UPLC-PDA have also been used to trace the origins of Dendrobium devonianum and Dendrobium officinale produced in the same area; Dendrobium devonianum and Dendrobium officinale can be better distinguished through relevant PCA and VIP analyses, etc., but the number of confirmed differential markers obtained was small, and the amount of characteristic information about the differential markers was low [7,12]. This also shows that, although they have a wide coverage, TOF or UPLC-PDA have a dynamic range, quantitative accuracy, and significantly reduced sensitivity, and the final characteristic information total obtained is less [13][14][15].…”

Section: Introductionmentioning

confidence: 97%

Traceability Research on Dendrobium devonianum Based on SWATHtoMRM

Lin,

Chen,

et al. 2023

Foods

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SWATHtoMRM technology was used in this experiment to further identify and trace the sources of Dendrobium devonianum and Dendrobium officinale produced in the same area using TOF and MS-MRM. After the conversion of the R package of SWATHtoMRM, 191 MRM pairs of positive ions and 96 pairs of negative ions were obtained. Dendrobium devonianum and Dendrobium officinale can be separated very well using the PCA and PLS-DA analysis of MRM ion pairs; this shows that there are obvious differences in chemical composition between Dendrobium devonianum and Dendrobium officinale, which clearly proves that the pseudotargeted metabolomics method based on SWATHtoMRM can be used for traceability identification research. A total of 146 characteristic compounds were obtained, with 20 characteristic compounds in Dendrobium devonianum. The enrichment pathways of the characteristic compounds were mainly concentrated in lipids and atherosclerosis, chagas disease, fluid shear stress and atherosclerosis, proteoglycans in cancer, the IL-17 signaling pathway, the sphingolipid signaling pathway, diabetic cardiomyopathy, arginine and proline metabolism, etc., among which the lipid and atherosclerosis pathways were more enriched, and 11 characteristic compounds affected the expression levels of IL-1, TNFα, CD36, IL-1β, etc. These can be used as a reference for research on variety improvement and active substance accumulation in Dendrobium devonianum and Dendrobium officinale.

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Section: Introductionmentioning

confidence: 97%

Traceability Research on Dendrobium devonianum Based on SWATHtoMRM

Lin,

Chen,

et al. 2023

Foods

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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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“…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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Non-targeted Screening in Environmental Monitoring Programs

Cited by 6 publications

References 107 publications

Traceability Research on Dendrobium devonianum Based on SWATHtoMRM

Traceability Research on Dendrobium devonianum Based on SWATHtoMRM

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

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