Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence
Open accessAbstract
T he increased availability of high resolution mass spectrom- etry (HR-MS) in chemical analysis has dramatically improved the detection and identification of compounds in environmental (and other) samples.This has opened up new research opportunities in environmental sciences, demonstrated by over 200 research papers per year, increasing strongly (source: SCOPUS keywords "high resolution mass spectromet", subject "envi").The elucidation of small molecules such as emerging pollutants and their transformation products using HR-MSbased suspect and nontarget analysis is gaining in relevance, also in other fields (e.g., metabolomics, drug discovery, forensics).However, confidence in these HR-MS-based identifications varies between studies and substances, since it is not always possible or even meaningful to synthesize each substance or confirm them via complementary methods (e.g., nuclear magnetic resonance).These varying levels of confidence are very difficult to communicate to readers concisely and accurately.In Figure 1 we propose a level system, which arose from intense discussions within our department, to ease the communication of identification confidence and form the basis of further discussions on this topic.This level system is not intended to replace guidance documents (e.g., EU Guideline 2002/657/EG), but specifically covers the new possibilities in HR-MS-based analysis.Our discussion started with the levels published by the Metabolomics Standards Initiative (MSI), 1 as we experienced many cases that fitted "in between" their proposed levels.While Jeon et al. 2 first refined these levels, these were tailored to the specific investigation.The levels in Figure 1 reconcile differences in the two proposals, contain additional levels pertinent to screening methods and are clarified in the text below.
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PFAS were considered qualified with level 2-3 confidence as outlined in Schymanski et al. (2014).
“PFAS were considered qualified with level 2–3 confidence as outlined in Schymanski et al. (2014) [40].”
From In-Vitro and In-Silico Assessment of Per- and Polyfluoroalkyl Substances (PFAS) in Aqueous Film-Forming Foam (AFFF) Binding to Human Serum Albumin (2021) · cites this paper as [40]
An extension of the metabolomics standard initiative guidelines was used to assign annotation level confidence.
“An extension of the metabolomics standard initiative guidelines was used to assign annotation level confidence82,83.”
From An iPSC-derived astrocyte model of fragile X syndrome exhibits dysregulated cholesterol homeostasis (2023) · cites this paper as [83]
Using HRMS, 15 precursors were identified in groundwater at a confidence level of 1-2a from a suspect list of 252 PFAS.
“Using HRMS, we identified 15 precursors in groundwater at a confidence level of 1–2a according to Schymanski et al.28 from a suspect list of 252 PFAS (Table S11).”
From Centurial Persistence of Forever Chemicals at Military Fire Training Sites (2023) · cites this paper as [28]
Using established criteria, 125 peaks were assigned confidence levels: 20 level 1, 19 level 2, 11 level 3, 18 level 4, and 57 level 5.
“Based on established criteria 47 , levels were assigned to 125 peaks; 20 peaks were identified as level 1 by standards, 19 peaks were identified as level 2 by the MS/MS spectrum, 11 peaks were identified as level 3 with uncertain substituent positions by the MS/MS spectrum, 18 peaks were identified as level 4 with molecular formulae, and 57 peaks were identified as level 5 only with m/z and RT.”
From Non-Target and Suspect Screening of Per- and Polyfluoroalkyl Substances in Airborne Particulate Matter in China (2018) · cites this paper as [47]
Confidence levels for each molecule and proposed structure were assigned using established criteria.
“The confidence level for each molecule and its proposed structure was assigned based on established criteria.47”
From Non-Target and Suspect Screening of Per- and Polyfluoroalkyl Substances in Airborne Particulate Matter in China (2018) · cites this paper as [47]
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Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., Fan, T. W.-M., Fiehn, O., Goodacre, R., Griffin, J. L., et al. (2007) · Metabolomics · doi:10.1007/s11306-007-0082-2 · Cited by 5,368 · see citing works
Hug, C., Ulrich, N., Schulze, T., Brack, W., & Krauss, M. (2014) · Environmental Pollution · doi:10.1016/j.envpol.2013.07.048 · Cited by 252 · see citing works
Biotransformation of the Antiviral Drugs Acyclovir and Penciclovir in Activated Sludge Treatment
Prasse, C., Wagner, M., Schulz, R., & Ternes, T. A. (2011) · Environmental Science & Technology · doi:10.1021/es103732y · Cited by 122 · see citing works
Jeon, J., Kurth, D., & Hollender, J. (2013) · Chemical Research in Toxicology · doi:10.1021/tx300457f · Cited by 84 · see citing works
Self-citationInvestigation of degradation products of cocaine and benzoylecgonine in the aquatic environment
Bijlsma, L., Boix, C., Niessen, W. M. A., Ibáñez, M., Sancho, J. V., & Hernández, F. J. (2012) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2012.11.006 · Cited by 61 · see citing works
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A Never-Ending Story of Per- and Polyfluoroalkyl Substances (PFASs)?
Wang, Z., DeWitt, J. C., Higgins, C. P., & Cousins, I. T. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.6b04806 · Cited by 1,921 · see citing works
Untargeted Metabolomics Strategies—Challenges and Emerging Directions
Schrimpe‐Rutledge, A. C., Codreanu, S. G., Sherrod, S. D., & MCLEAN, J. A. J. (2016) · Journal of the American Society for Mass Spectrometry · doi:10.1007/s13361-016-1469-y · Cited by 1,391 · see citing works
The exposome and health: Where chemistry meets biology
Vermeulen, R. C. H., Schymanski, E., Barabási, A.-Ĺ., & Miller, G. W. (2020) · Science · doi:10.1126/science.aay3164 · Cited by 1,092 · see citing works
Self-citationBarzen-Hanson, K. A., Roberts, S. C., Choyke, S., Oetjen, K., McAlees, A., Riddell, N., McCrindle, R., Ferguson, P. L., Higgins, C. P., & Field, J. A. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.6b05843 · Cited by 873 · see citing works
Tracking complex mixtures of chemicals in our changing environment
Escher, B. I., Stapleton, H. M., & Schymanski, E. (2020) · Science · doi:10.1126/science.aay6636 · Cited by 782 · see citing works
Self-citationSoftware Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics
Blaženović, I., Kind, T., Ji, J., & Fiehn, O. (2018) · Metabolites · doi:10.3390/metabo8020031 · Cited by 761 · see citing works
Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
Hollender, J., Schymanski, E., Singer, H., & Ferguson, P. L. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.7b02184 · Cited by 743 · see citing works
Self-citationReproducible molecular networking of untargeted mass spectrometry data using GNPS
Aron, A. T., Gentry, E. C., McPhail, K. L., Nothias-Scaglia, L.-F., Nothias-Esposito, M., Bouslimani, A., Petras, D., Gauglitz, J. M., Sikora, N. C., Vargas, F., et al. (2020) · Nature Protocols · doi:10.1038/s41596-020-0317-5 · Cited by 737 · see citing works
Schymanski, E., Singer, H., Slobodnı́k, J., Ipolyi, I. M., Oswald, P., Krauss, M. K. V., Schulze, T., Haglund, P. S., Letzel, T., Grosse, S., et al. (2015) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-015-8681-7 · Cited by 709 · see citing works
Self-citationOzonation of organic compounds in water and wastewater: A critical review
Lim, S., Shi, J. L., von Gunten, U., & McCurry, D. L. (2022) · Water Research · doi:10.1016/j.watres.2022.118053 · Cited by 682 · see citing works
Mass spectrometry-based metabolomics in microbiome investigations
Bauermeister, A., Mannochio-Russo, H., Costa-Lotufo, L. V., Jarmusch, A. K., & Dorrestein, P. C. (2021) · Nature Reviews Microbiology · doi:10.1038/s41579-021-00621-9 · Cited by 538 · see citing works
Artificial intelligence for natural product drug discovery
Mullowney, M. W., Duncan, K., Elsayed, S. S., Garg, N., van der Hooft, J. J. J., Martin, N. I., Meijer, D., Terlouw, B. R., Biermann, F., Blin, K., et al. (2023) · Nature Reviews Drug Discovery · doi:10.1038/s41573-023-00774-7 · Cited by 507 · see citing works
Effect-directed analysis supporting monitoring of aquatic environments — An in-depth overview
Brack, W., Aı̈t-Aı̈ssa, S., Burgess, R. M., Busch, W., Creusot, N., Paolo, C. D., Escher, B. I., Hewitt, L. M., Hilscherová, K., Hollender, J., et al. (2016) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2015.11.102 · Cited by 414 · see citing works
Self-citationSeiwert, B., Nihemaiti, M., Troussier, M., Weyrauch, S., & Reemtsma, T. (2022) · Water Research · doi:10.1016/j.watres.2022.118122 · Cited by 409 · see citing works
Identification of chain scission products released to water by plastic exposed to ultraviolet light
Gewert, B., Plassmann, M., Sandblom, O., & MacLeod, M. (2018) · Environmental Science & Technology Letters · doi:10.1021/acs.estlett.8b00119 · Cited by 389 · see citing works
Janssen, E. M. ‐. (2019) · Water Research · doi:10.1016/j.watres.2018.12.048 · Cited by 386 · see citing works
Strynar, M., Dagnino, S., McMahen, R., Liang, S., Lindstrom, A., Andersen, E., McMillan, L., Thurman, M., Ferrer, I., & Ball, C. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b01215 · Cited by 386 · see citing works
CyanoMetDB, a comprehensive public database of secondary metabolites from cyanobacteria
Jones, M. R., Pinto, E., Torres, M. D. A., Dörr, F., Mazur‐Marzec, H., Szubert, K., Tartaglione, L., Dell’Aversano, C., Miles, C. O., Beach, D. G., et al. (2021) · Water Research · doi:10.1016/j.watres.2021.117017 · Cited by 378 · see citing works
Cui, X., Ye, L., Li, J., Jin, L., Wang, W., Li, S., Bao, M., Wu, S., Li, L., Geng, B., et al. (2018) · Scientific Reports · doi:10.1038/s41598-017-18756-2 · Cited by 373 · see citing works
Gago-Ferrero, P., Schymanski, E., Bletsou, A. A., Aalizadeh, R., Hollender, J., & Τhomaidis, Ν. S. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b03454 · Cited by 351 · see citing works
Self-citationBletsou, A. A., Jeon, J., Hollender, J., Archontaki, E., & Τhomaidis, Ν. S. (2015) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2014.11.009 · Cited by 347 · see citing works
Self-citationLiu, Y., D'Agostino, L. A., Qu, G., Jiang, G., & Martin, J. W. (2019) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2019.02.021 · Cited by 344 · see citing works
Kaboré, H. A., Vo Duy, S., Munoz, G., Méité, L., Desrosiers, M., Liu, J., Sory, T. K., & Sauvé, S. (2018) · Science of The Total Environment · doi:10.1016/j.scitotenv.2017.10.210 · Cited by 329 · see citing works
Prasse, C., Stalter, D., Schulte‐Oehlmann, U., Oehlmann, J., & Ternes, T. A. (2015) · Water Research · doi:10.1016/j.watres.2015.09.023 · Cited by 320 · see citing works
Wolfender, J., Nuzillard, J., van der Hooft, J. J. J., Renault, J., & Bertrand, S. (2018) · Analytical Chemistry · doi:10.1021/acs.analchem.8b05112 · Cited by 316 · see citing works
xMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data
Uppal, K., Walker, D. I., & Jones, D. P. (2016) · Analytical Chemistry · doi:10.1021/acs.analchem.6b01214 · Cited by 299 · see citing works
NORMAN guidance on suspect and non-target screening in environmental monitoring
Hollender, J., Schymanski, E., Ahrens, L., Alygizakis, ., Béen, F. M., Bijlsma, L., Brunner, A. M., Celma, A., Fildier, A., Fu, Q., et al. (2023) · Environmental Sciences Europe · doi:10.1186/s12302-023-00779-4 · Cited by 299 · see citing works
Self-citationDevelopment, characterization and comparisons of targeted and non-targeted metabolomics methods
Ribbenstedt, A., Ziarrusta, H., & Benskin, J. P. (2018) · PLoS ONE · doi:10.1371/journal.pone.0207082 · Cited by 291 · see citing works
Hu, H., Zhang, H., Chen, Y., Chen, Y., Li, Z., & Ou, H. (2019) · Chemical Engineering Journal · doi:10.1016/j.cej.2019.02.190 · Cited by 289 · see citing works
On-Line Analysis of Exhaled Breath
Bruderer, T., Gaisl, T., Gaugg, M. T., Nowak, N., Streckenbach, B., Müller, S., Mœller, A., Kohler, M., & Zenobi, R. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00005 · Cited by 280 · see citing works
Charbonnet, J. A., McDonough, C. A., Xiao, F., Schwichtenberg, T., Cao, D., Kaserzon, S., Thomas, K. V., Dewapriya, P., Place, B. J., Schymanski, E., et al. (2022) · Environmental Science & Technology Letters · doi:10.1021/acs.estlett.2c00206 · Cited by 280 · see citing works
Self-citationPoma, G., Cuykx, M., Amato, E. D., Calaprice, C., Focant, J. F., & Covaci, A. (2016) · Food and Chemical Toxicology · doi:10.1016/j.fct.2016.12.006 · Cited by 276 · see citing works
Ruff, M., Mueller, M. S., Loos, M., & Singer, H. (2015) · Water Research · doi:10.1016/j.watres.2015.09.017 · Cited by 264 · see citing works
Self-citationMunoz, G., Liu, J., Duy, S. V., & Sauvé, S. (2019) · Trends in Environmental Analytical Chemistry · doi:10.1016/j.teac.2019.e00066 · Cited by 263 · see citing works
Accelerated Isotope Fine Structure Calculation Using Pruned Transition Trees
Loos, M., Gerber, C., Corona, F., Hollender, J., & Singer, H. (2015) · Analytical Chemistry · doi:10.1021/acs.analchem.5b00941 · Cited by 254 · see citing works
Self-citationPeter, K. T., Tian, Z., Wu, C., Lin, P., White, S., Du, B., McIntyre, J. K., Scholz, N. L., & Kolodziej, E. P. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.8b03287 · Cited by 254 · see citing works
Photodegradation of carbon dots cause cytotoxicity
Liu, Y., Yu, N., Fang, W., Tan, Q., Ji, R., Yang, L., Wei, S., Zhang, X., & Miao, A. (2021) · Nature Communications · doi:10.1038/s41467-021-21080-z · Cited by 252 · see citing works
Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
Huber, F., Ridder, L., Verhoeven, S., Spaaks, J. H., Diblen, F., Rogers, S., & van der Hooft, J. J. J. (2021) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1008724 · Cited by 248 · see citing works
Metabolite identification: are you sure? And how do your peers gauge your confidence?
Creek, D. J., Dunn, W. B., Fiehn, O., Griffin, J. L., Hall, R. D., Lei, Z., Mistrík, R., Neumann, S., Schymanski, E., Sumner, L. W., et al. (2014) · Metabolomics · doi:10.1007/s11306-014-0656-8 · Cited by 246 · see citing works
Self-citationPourchet, M., Debrauwer, L., Klánová, J., Price, E. J., Covaci, A., Caballero‐Casero, N., Oberacher, H., Lamoree, M. H., Damont, A., Fenaille, F., et al. (2020) · Environment International · doi:10.1016/j.envint.2020.105545 · Cited by 245 · see citing works
Computational Metabolomics: A Framework for the Million Metabolome
Uppal, K., Walker, D. I., Liu, K., Li, S., Go, Y., & Jones, D. P. (2016) · Chemical Research in Toxicology · doi:10.1021/acs.chemrestox.6b00179 · Cited by 241 · see citing works
Fu, Q., Fujii, M., & Riedel, T. (2020) · Analytica Chimica Acta · doi:10.1016/j.aca.2020.05.048 · Cited by 238 · see citing works
Natural products targeting strategies involving molecular networking: different manners, one goal
Ramos, A., Evanno, L., Poupon, E., Champy, P., & Beniddir, M. A. (2019) · Natural Product Reports · doi:10.1039/c9np00006b · Cited by 237 · see citing works
Inulin fibre promotes microbiota-derived bile acids and type 2 inflammation
Arifuzzaman, M., Won, T. H., Li, T., Yano, H., Digumarthi, S., Heras, A. F., Zhang, W., Parkhurst, C. N., Kashyap, S., Jin, W., et al. (2022) · Nature · doi:10.1038/s41586-022-05380-y · Cited by 234 · see citing works
Shaw, D. M. J., Munoz, G., Bottos, E. M., Duy, S. V., Sauvé, S., Liu, J., & Van Hamme, J. D. (2019) · Science of The Total Environment · doi:10.1016/j.scitotenv.2018.08.012 · Cited by 232 · see citing works
Kiefer, K., Müller, A., Singer, H., & Hollender, J. (2019) · Water Research · doi:10.1016/j.watres.2019.114972 · Cited by 228 · see citing works
Self-citationSpatial Trends of Anionic, Zwitterionic, and Cationic PFASs at an AFFF-Impacted Site
Nickerson, A., Rodowa, A. E., Adamson, D. T., Field, J. A., Kulkarni, P. R., Kornuc, J. J., & Higgins, C. P. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.0c04473 · Cited by 228 · see citing works
Nontargeted mass-spectral detection of chloroperfluoropolyether carboxylates in New Jersey soils
Washington, J. W., Rosal, C. G., McCord, J. P., Strynar, M. J., Lindstrom, A. B., Bergman, E. L., Goodrow, S. M., Tadesse, H. K., Pilant, A. N., Washington, B. J., et al. (2020) · Science · doi:10.1126/science.aba7127 · Cited by 225 · see citing works
Addressing chemical pollution in biodiversity research
Sigmund, G., Ågerstrand, M., Antonelli, A., Backhaus, T., Brodin, T., Diamond, M. L., Erdelen, W. R., Evers, D. C., Hofmann, T., Hüffer, T., et al. (2023) · Global Change Biology · doi:10.1111/gcb.16689 · Cited by 225 · see citing works
High-molecular-weight by-products of chlorine disinfection
Mitch, W. A., Richardson, S. D., Zhang, X., & Gonsior, M. J. (2023) · Nature Water · doi:10.1038/s44221-023-00064-x · Cited by 225 · see citing works
Löffler, P., Escher, B. I., Baduel, C., Virta, M., & Lai, F. Y. (2023) · Environmental Science & Technology · doi:10.1021/acs.est.2c09854 · Cited by 225 · see citing works
A metabolome atlas of the aging mouse brain
Ding, J., Ji, J., Rabow, Z., Shen, T., Folz, J. S., Brydges, C. R., Fan, S., Lu, X., Mehta, S. S., Showalter, M. R., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-26310-y · Cited by 221 · see citing works
Wang, Y., Yu, N., Zhu, X., Guo, H., Jiang, J., Wang, X., Shi, W. F., Wu, J., Yu, H., & Wei, S. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.8b03030 · Cited by 219 · see citing works
Hollender, J., van Bavel, B., Dulio, V., Farmen, E., Furtmann, K., Koschorreck, J., Kunkel, U., Krauss, M. K. V., Munthe, J., Schlabach, M., et al. (2019) · Environmental Sciences Europe · doi:10.1186/s12302-019-0225-x · Cited by 219 · see citing works
Self-citationRuan, T., Li, P., Wang, H., Li, T., & Jiang, G. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.3c00056 · Cited by 219 · see citing works
Newton, S., McMahen, R., Stoeckel, J. A., Chislock, M., Lindstrom, A., & Strynar, M. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.6b05330 · Cited by 217 · see citing works
Navigating freely-available software tools for metabolomics analysis
Spicer, R., Salek, R. M., Moreno, P. A., Cañueto, D., & Steinbeck, C. (2017) · Metabolomics · doi:10.1007/s11306-017-1242-7 · Cited by 216 · see citing works
Reher, R., Kim, H. W., Zhang, C., Mao, H. H., Wang, M., Nothias-Scaglia, L.-F., Caraballo‐Rodríguez, A. M., Glukhov, E., Teke, B., Leão, T., et al. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.9b13786 · Cited by 216 · see citing works
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
Sobus, J. R., Wambaugh, J. F., Isaacs, K., Williams, A. J., McEachran, A. D., Richard, A. M., Grulke, C., Ulrich, E. M., Rager, J. E., Strynar, M. J., et al. (2017) · Journal of Exposure Science & Environmental Epidemiology · doi:10.1038/s41370-017-0012-y · Cited by 214 · see citing works
Enhanced Extraction of AFFF-Associated PFASs from Source Zone Soils
Nickerson, A., Maizel, A. C., Kulkarni, P. R., Adamson, D. T., Kornuc, J. J., & Higgins, C. P. (2020) · Environmental Science & Technology · doi:10.1021/acs.est.0c00792 · Cited by 214 · see citing works
Manz, K. E., Feerick, A., Braun, J. M., Feng, Y.-L., Hall, A. M., Koelmel, J. P., Manzano, C. A., Newton, S., Pennell, K. D., Place, B. J., et al. (2023) · Journal of Exposure Science & Environmental Epidemiology · doi:10.1038/s41370-023-00574-6 · Cited by 208 · see citing works
Paradigm shifts and current challenges in wastewater management
Villarín, M. C., & Merel, S. (2020) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2020.122139 · Cited by 207 · see citing works
Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics
Liu, K., Nellis, M. M., Uppal, K., Ma, C., Tran, V., Liang, Y., Walker, D. I., & Jones, D. P. (2020) · Analytical Chemistry · doi:10.1021/acs.analchem.0c00338 · Cited by 206 · see citing works
Organic compounds in hydraulic fracturing fluids and wastewaters: A review
Luek, J. L., & Gonsior, M. J. (2017) · Water Research · doi:10.1016/j.watres.2017.07.012 · Cited by 204 · see citing works
Chiaia‐Hernández, A. C., Keller, A., Wächter, D., Steinlin, C., Camenzuli, L., Hollender, J., & Krauss, M. K. V. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.7b02529 · Cited by 202 · see citing works
Self-citationThe underappreciated diversity of bile acid modifications
Mohanty, I., Mannochio-Russo, H., Schweer, J. V., Abiead, Y. E., Bittremieux, W., Xing, S., Schmid, R., Zuffa, S., Vasquez, F. J. D. A., Muti, V. B., et al. (2024) · Cell · doi:10.1016/j.cell.2024.02.019 · Cited by 202 · see citing works
Yu, N., Guo, H., Yang, J., Jin, L., Wang, X., Shi, W., Zhang, X., Yu, H., & Wei, S. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.8b02492 · Cited by 200 · see citing works
Song, X., Vestergren, R., Shi, Y., Huang, J. G., & Cai, Y. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.7b06657 · Cited by 200 · see citing works
Munoz, G., Michaud, A., Liu, M., Duy, S. V., Montenach, D., Resseguier, C., Watteau, F., Sappin‐Didier, V., Feder, F., Morvan, T., et al. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c03697 · Cited by 196 · see citing works
Suspect and Nontarget Screening for Contaminants of Emerging Concern in an Urban Estuary
Tian, Z., Peter, K. T., Gipe, A. D., Zhao, H. N., Hou, F., Wark, D. A., Khangaonkar, T. P., Kolodziej, E. P., & James, C. A. (2019) · Environmental Science & Technology · doi:10.1021/acs.est.9b06126 · Cited by 192 · see citing works
Caesar, L. K., Montaser, R., Keller, N. P., & Kelleher, N. L. (2021) · Natural Product Reports · doi:10.1039/d1np00036e · Cited by 189 · see citing works
Single-cell mass spectrometry reveals small molecules that affect cell fates in the 16-cell embryo
Onjiko, R. M., Moody, S. A., & Nemes, P. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1423682112 · Cited by 187 · see citing works
Zhao, H. N., Hu, X., Tian, Z., Gonzalez, M., Rideout, C. A., Peter, K. T., Dodd, M. C., & Kolodziej, E. P. (2023) · Environmental Science & Technology · doi:10.1021/acs.est.2c08690 · Cited by 187 · see citing works
Structure Annotation of All Mass Spectra in Untargeted Metabolomics
Blaženović, I., Kind, T., Michael, R., Ji, J., Vaniya, A., Wancewicz, B., Roberts, B. S., Torbašinović, H., Lee, T., Mehta, S. S., et al. (2019) · Analytical Chemistry · doi:10.1021/acs.analchem.8b04698 · Cited by 186 · see citing works
McCord, J., & Strynar, M. (2019) · Environmental Science & Technology · doi:10.1021/acs.est.8b06017 · Cited by 183 · see citing works
Jacob, P., Barzen-Hanson, K. A., & Helbling, D. E. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.0c06690 · Cited by 183 · see citing works
Wang, X., Yu, N., Qian, Y., Shi, W., Zhang, X., Geng, J., Yu, H., & Wei, S. (2020) · Water Research · doi:10.1016/j.watres.2020.115989 · Cited by 179 · see citing works
Szymański, J., Bocobza, S. E., Panda, S., Sonawane, P. D., Cárdenas, P. D., Lashbrooke, J., Kamble, A. C., Shahaf, N., Meir, S., Bovy, A. G., et al. (2020) · Nature Genetics · doi:10.1038/s41588-020-0690-6 · Cited by 179 · see citing works
Uptake, Metabolism , and Accumulation of Tire Wear Particle-Derived Compounds in Lettuce
Castan, S., Sherman, A., Peng, R., Zumstein, M., Wanek, W., Hüffer, T., & Hofmann, T. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.2c05660 · Cited by 179 · see citing works
Taha, H. M., Aalizadeh, R., Alygizakis, ., Antignac, J., Arp, H. P. H., Bade, R., Baker, N., Belova, L., Bijlsma, L., Bolton, E., et al. (2022) · Environmental Sciences Europe · doi:10.1186/s12302-022-00680-6 · Cited by 177 · see citing works
Self-citationChen, H., Munoz, G., Duy, S. V., Zhang, L., Yao, Y., Zhao, Z., Yi, L., Liu, M., Sun, H., Liu, J., et al. (2020) · Environmental Science & Technology · doi:10.1021/acs.est.0c00934 · Cited by 176 · see citing works
Planchamp, C., Glauser, G., & Mauch‐Mani, B. (2015) · Frontiers in Plant Science · doi:10.3389/fpls.2014.00719 · Cited by 174 · see citing works
Murray, C. C., Vatankhah, H., McDonough, C. A., Nickerson, A., Hedtke, T. T., Cath, T. Y., Higgins, C. P., & Bellona, C. L. (2019) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2018.11.050 · Cited by 172 · see citing works
Rampler, E., Abiead, Y. E., Schoeny, H., Rusz, M., Hildebrand, F., Fitz, V., & Koellensperger, G. (2020) · Analytical Chemistry · doi:10.1021/acs.analchem.0c04698 · Cited by 171 · see citing works
Liu, M., Munoz, G., Duy, S. V., Sauvé, S., & Liu, J. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c04798 · Cited by 169 · see citing works
Liang, J., Fu, L., Gao, K., & Duan, X. (2022) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2022.121542 · Cited by 169 · see citing works
Mejia-Avendaño, S., Vo Duy, S., Sauvé, S., & Liu, J. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b00140 · Cited by 168 · see citing works
Schollée, J. E., Bourgin, M., von Gunten, U., McArdell, C. S., & Hollender, J. (2018) · Water Research · doi:10.1016/j.watres.2018.05.045 · Cited by 167 · see citing works
Self-citationAalizadeh, R., Nika, M., & Τhomaidis, Ν. S. (2018) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2018.09.047 · Cited by 165 · see citing works
Yu, Y., Zhang, K., Li, Z., Ren, C., Chen, J. Y., Lin, Y., Liu, J., & Men, Y. (2020) · Environmental Science & Technology · doi:10.1021/acs.est.0c04483 · Cited by 165 · see citing works
EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
Ulrich, E. M., Sobus, J. R., Grulke, C., Richard, A. M., Newton, S., Strynar, M. J., Mansouri, K., & Williams, A. J. (2018) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-018-1435-6 · Cited by 164 · see citing works
Cheng, Z., Shi, Q., Wang, Y., Zhao, L., Li, X., Sun, Z., Lu, Y., Liu, N., Su, G., Wang, L., et al. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.1c04621 · Cited by 163 · see citing works
Achermann, S., Bianco, V., Mansfeldt, C. B., Vogler, B., Kolvenbach, B. A., Corvini, P. F.-X., & Fenner, K. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.7b06716 · Cited by 162 · see citing works
Self-citationAalizadeh, R., Alygizakis, ., Schymanski, E., Krauss, M. K. V., Schulze, T., Ibáñez, M., McEachran, A. D., Chao, A., Williams, A. J., Gago-Ferrero, P., et al. (2021) · Analytical Chemistry · doi:10.1021/acs.analchem.1c02348 · Cited by 162 · see citing works
Self-citationKlöckner, P., Seiwert, B., Wagner, S., & Reemtsma, T. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c02723 · Cited by 162 · see citing works
Hu, X., Zhao, H. N., Tian, Z., Peter, K. T., Dodd, M. C., & Kolodziej, E. P. (2022) · Environmental Science & Technology Letters · doi:10.1021/acs.estlett.2c00187 · Cited by 161 · see citing works
Dias, D. A., Jones, O. A. H., Beale, D. J., Boughton, B. A., Benheim, D., Kouremenos, K. A., Wolfender, J., & Wishart, D. S. (2016) · Metabolites · doi:10.3390/metabo6040046 · Cited by 160 · see citing works
Defining the Scope of Exposome Studies and Research Needs from a Multidisciplinary Perspective
Zhang, P., Carlsten, C., Chaleckis, R., Hanhineva, K., Huang, M., Isobe, T., Koistinen, V., Meister, I., Papazian, S., Sdougkou, K., et al. (2021) · Environmental Science & Technology Letters · doi:10.1021/acs.estlett.1c00648 · Cited by 160 · see citing works
Chibwe, L., Parrott, J. L., Shires, K., Khan, H., Clarence, S., Lavalle, C., Sullivan, C., O'Brien, A. M., De Silva, A. O., Muir, D. C. G., et al. (2022) · Environmental Toxicology and Chemistry · doi:10.1002/etc.5140 · Cited by 159 · see citing works
Biotransformation Changes Bioaccumulation and Toxicity of Diclofenac in Aquatic Organisms
Fu, Q., Fedrizzi, D., Kosfeld, V., Schlechtriem, C., Ganz, V., Derrer, S., Rentsch, D., & Hollender, J. (2020) · Environmental Science & Technology · doi:10.1021/acs.est.9b07127 · Cited by 159 · see citing works
Self-citation
- Authors
- Schymanski, E. L., Jeon, J., Gulde, R., Fenner, K., Ruff, M., Singer, H. P., & Hollender, J.
- Affiliations
- Swiss Federal Institute of Aquatic Science and Technology (CH)
- ETH Zurich (CH)
- Corresponding author
- Schymanski, Emma L.
- Hollender, Juliane
- Venue
- Environmental Science & Technology
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-02-18
- Volume
- 48
- Issue
- 4
- Pages
- 2097-2098
- ISSN
- 0013-936X (ISSN-L)
- 1520-5851
- OpenAlex
- W2322580831
- Cited by
- 4,519
- References
- 5
- Citations by year
- 2026: 883 · 2025: 770 · 2024: 604 · 2023: 525 · 2022: 461 · 2021: 397 · 2020: 299 · 2019: 208 · 2018: 168 · 2017: 82 · 2016: 70 · 2015: 40 · 2014: 11 · 2013: 1
- Type
- other
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Environmental Science & Technology (publishedVersion)
- PubMed (publishedVersion)
- DORA Eawag (Swiss Federal Institute of Aquatic Science and Technology (Eawag)) (submittedVersion)
- Funders
- Eidgenössische Anstalt für Wasserversorgung Abwasserreinigung und Gewässerschutz
- Topics
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Life Sciences › Agricultural and Biological Sciences › Food Science › Pesticide Residue Analysis and Safety
- Keywords
- identification confidence, high-resolution mass spectrometry, suspect screening, non-targeted analysis, small molecule identification, emerging contaminants, degradation intermediates, environmental analysis, screening method
- MeSH terms
- Communication, Environmental Pollutants, Molecular Weight, Mass Spectrometry
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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