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Items: 47

1.

The exposome and health: Where chemistry meets biology.

Vermeulen R, Schymanski EL, Barabási AL, Miller GW.

Science. 2020 Jan 24;367(6476):392-396. doi: 10.1126/science.aay3164. Review.

PMID:
31974245
2.

Tracking complex mixtures of chemicals in our changing environment.

Escher BI, Stapleton HM, Schymanski EL.

Science. 2020 Jan 24;367(6476):388-392. doi: 10.1126/science.aay6636. Review.

PMID:
31974244
3.

Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs).

Sha B, Schymanski EL, Ruttkies C, Cousins IT, Wang Z.

Environ Sci Process Impacts. 2019 Nov 1;21(11):1835-1851. doi: 10.1039/c9em00321e. Epub 2019 Oct 2.

PMID:
31576380
4.

The metaRbolomics Toolbox in Bioconductor and beyond.

Stanstrup J, Broeckling CD, Helmus R, Hoffmann N, Mathé E, Naake T, Nicolotti L, Peters K, Rainer J, Salek RM, Schulze T, Schymanski EL, Stravs MA, Thévenot EA, Treutler H, Weber RJM, Willighagen E, Witting M, Neumann S.

Metabolites. 2019 Sep 23;9(10). pii: E200. doi: 10.3390/metabo9100200. Review.

5.

Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges.

Schymanski EL, Baker NC, Williams AJ, Singh RR, Trezzi JP, Wilmes P, Kolber PL, Kruger R, Paczia N, Linster CL, Balling R.

Environ Sci Process Impacts. 2019 Sep 18;21(9):1426-1445. doi: 10.1039/c9em00068b.

PMID:
31305828
6.

Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System.

Albergamo V, Schollée JE, Schymanski EL, Helmus R, Timmer H, Hollender J, de Voogt P.

Environ Sci Technol. 2019 Jul 2;53(13):7584-7594. doi: 10.1021/acs.est.9b01750. Epub 2019 Jun 18.

7.

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag.

Ruttkies C, Schymanski EL, Strehmel N, Hollender J, Neumann S, Williams AJ, Krauss M.

Anal Bioanal Chem. 2019 Jul;411(19):4683-4700. doi: 10.1007/s00216-019-01885-0. Epub 2019 Jun 17.

8.

Ontology-based metabolomics data integration with quality control.

Buendia P, Bradley RM, Taylor TJ, Schymanski EL, Patti GJ, Kabuka MR.

Bioanalysis. 2019 Jun;11(12):1139-1155. doi: 10.4155/bio-2018-0303. Epub 2019 Jun 10. Erratum in: Bioanalysis. 2019 Aug 13;:.

9.

The role of analytical chemistry in exposure science: Focus on the aquatic environment.

Hernández F, Bakker J, Bijlsma L, de Boer J, Botero-Coy AM, Bruinen de Bruin Y, Fischer S, Hollender J, Kasprzyk-Hordern B, Lamoree M, López FJ, Laak TLT, van Leerdam JA, Sancho JV, Schymanski EL, de Voogt P, Hogendoorn EA.

Chemosphere. 2019 May;222:564-583. doi: 10.1016/j.chemosphere.2019.01.118. Epub 2019 Jan 23. Review.

PMID:
30726704
10.

An ecotoxicological view on neurotoxicity assessment.

Legradi JB, Di Paolo C, Kraak MHS, van der Geest HG, Schymanski EL, Williams AJ, Dingemans MML, Massei R, Brack W, Cousin X, Begout ML, van der Oost R, Carion A, Suarez-Ulloa V, Silvestre F, Escher BI, Engwall M, Nilén G, Keiter SH, Pollet D, Waldmann P, Kienle C, Werner I, Haigis AC, Knapen D, Vergauwen L, Spehr M, Schulz W, Busch W, Leuthold D, Scholz S, Vom Berg CM, Basu N, Murphy CA, Lampert A, Kuckelkorn J, Grummt T, Hollert H.

Environ Sci Eur. 2018;30(1):46. doi: 10.1186/s12302-018-0173-x. Epub 2018 Dec 14. Review.

11.

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries.

Oberacher H, Reinstadler V, Kreidl M, Stravs MA, Hollender J, Schymanski EL.

Metabolites. 2018 Dec 23;9(1). pii: E3. doi: 10.3390/metabo9010003.

12.

Dark matter in host-microbiome metabolomics: Tackling the unknowns-A review.

Peisl BYL, Schymanski EL, Wilmes P.

Anal Chim Acta. 2018 Dec 11;1037:13-27. doi: 10.1016/j.aca.2017.12.034. Epub 2017 Dec 30. Review.

13.

Expanding the Use of Spectral Libraries in Proteomics.

Deutsch EW, Perez-Riverol Y, Chalkley RJ, Wilhelm M, Tate S, Sachsenberg T, Walzer M, Käll L, Delanghe B, Böcker S, Schymanski EL, Wilmes P, Dorfer V, Kuster B, Volders PJ, Jehmlich N, Vissers JPC, Wolan DW, Wang AY, Mendoza L, Shofstahl J, Dowsey AW, Griss J, Salek RM, Neumann S, Binz PA, Lam H, Vizcaíno JA, Bandeira N, Röst H.

J Proteome Res. 2018 Dec 7;17(12):4051-4060. doi: 10.1021/acs.jproteome.8b00485. Epub 2018 Oct 11. Review.

14.

Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.

Frainay C, Schymanski EL, Neumann S, Merlet B, Salek RM, Jourdan F, Yanes O.

Metabolites. 2018 Sep 15;8(3). pii: E51. doi: 10.3390/metabo8030051.

15.

"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.

McEachran AD, Mansouri K, Grulke C, Schymanski EL, Ruttkies C, Williams AJ.

J Cheminform. 2018 Aug 30;10(1):45. doi: 10.1186/s13321-018-0299-2.

16.

Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry.

Alygizakis NA, Samanipour S, Hollender J, Ibáñez M, Kaserzon S, Kokkali V, van Leerdam JA, Mueller JF, Pijnappels M, Reid MJ, Schymanski EL, Slobodnik J, Thomaidis NS, Thomas KV.

Environ Sci Technol. 2018 May 1;52(9):5135-5144. doi: 10.1021/acs.est.8b00365. Epub 2018 Apr 13.

PMID:
29651850
17.

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.

Hu M, Müller E, Schymanski EL, Ruttkies C, Schulze T, Brack W, Krauss M.

Anal Bioanal Chem. 2018 Mar;410(7):1931-1941. doi: 10.1007/s00216-018-0857-5. Epub 2018 Jan 30.

PMID:
29380019
18.

Critical Assessment of Small Molecule Identification 2016: automated methods.

Schymanski EL, Ruttkies C, Krauss M, Brouard C, Kind T, Dührkop K, Allen F, Vaniya A, Verdegem D, Böcker S, Rousu J, Shen H, Tsugawa H, Sajed T, Fiehn O, Ghesquière B, Neumann S.

J Cheminform. 2017 Mar 27;9(1):22. doi: 10.1186/s13321-017-0207-1.

19.

Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products.

Schollée JE, Schymanski EL, Stravs MA, Gulde R, Thomaidis NS, Hollender J.

J Am Soc Mass Spectrom. 2017 Dec;28(12):2692-2704. doi: 10.1007/s13361-017-1797-6. Epub 2017 Sep 26.

PMID:
28952028
20.

Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

Hollender J, Schymanski EL, Singer HP, Ferguson PL.

Environ Sci Technol. 2017 Oct 17;51(20):11505-11512. doi: 10.1021/acs.est.7b02184. Epub 2017 Sep 26.

PMID:
28877430
21.

Open Science for Identifying "Known Unknown" Chemicals.

Schymanski EL, Williams AJ.

Environ Sci Technol. 2017 May 16;51(10):5357-5359. doi: 10.1021/acs.est.7b01908. Epub 2017 May 5. No abstract available.

22.

Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?

Metz TO, Baker ES, Schymanski EL, Renslow RS, Thomas DG, Causon TJ, Webb IK, Hann S, Smith RD, Teeguarden JG.

Bioanalysis. 2017 Jan;9(1):81-98.

23.

SPLASH, a hashed identifier for mass spectra.

Wohlgemuth G, Mehta SS, Mejia RF, Neumann S, Pedrosa D, Pluskal T, Schymanski EL, Willighagen EL, Wilson M, Wishart DS, Arita M, Dorrestein PC, Bandeira N, Wang M, Schulze T, Salek RM, Steinbeck C, Nainala VC, Mistrik R, Nishioka T, Fiehn O.

Nat Biotechnol. 2016 Nov 8;34(11):1099-1101. doi: 10.1038/nbt.3689. No abstract available.

24.

Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge.

Gulde R, Meier U, Schymanski EL, Kohler HP, Helbling DE, Derrer S, Rentsch D, Fenner K.

Environ Sci Technol. 2016 Mar 15;50(6):2908-20. doi: 10.1021/acs.est.5b05186. Epub 2016 Feb 26.

PMID:
26864277
25.

MetFrag relaunched: incorporating strategies beyond in silico fragmentation.

Ruttkies C, Schymanski EL, Wolf S, Hollender J, Neumann S.

J Cheminform. 2016 Jan 29;8:3. doi: 10.1186/s13321-016-0115-9. eCollection 2016.

26.

Effect-directed analysis supporting monitoring of aquatic environments--An in-depth overview.

Brack W, Ait-Aissa S, Burgess RM, Busch W, Creusot N, Di Paolo C, Escher BI, Mark Hewitt L, Hilscherova K, Hollender J, Hollert H, Jonker W, Kool J, Lamoree M, Muschket M, Neumann S, Rostkowski P, Ruttkies C, Schollee J, Schymanski EL, Schulze T, Seiler TB, Tindall AJ, De Aragão Umbuzeiro G, Vrana B, Krauss M.

Sci Total Environ. 2016 Feb 15;544:1073-118. doi: 10.1016/j.scitotenv.2015.11.102. Epub 2016 Jan 11. Review.

PMID:
26779957
27.

Prioritizing Unknown Transformation Products from Biologically-Treated Wastewater Using High-Resolution Mass Spectrometry, Multivariate Statistics, and Metabolic Logic.

Schollée JE, Schymanski EL, Avak SE, Loos M, Hollender J.

Anal Chem. 2015 Dec 15;87(24):12121-9. doi: 10.1021/acs.analchem.5b02905. Epub 2015 Dec 2.

PMID:
26575699
28.

Exploring the Behaviour of Emerging Contaminants in the Water Cycle using the Capabilities of High Resolution Mass Spectrometry.

Hollender J, Bourgin M, Fenner KB, Longrée P, Mcardell CS, Moschet C, Ruff M, Schymanski EL, Singer HP.

Chimia (Aarau). 2014 Nov;68(11):793-8. doi: 10.2533/chimia.2014.793.

PMID:
26508487
29.

Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS.

Gago-Ferrero P, Schymanski EL, Bletsou AA, Aalizadeh R, Hollender J, Thomaidis NS.

Environ Sci Technol. 2015 Oct 20;49(20):12333-41. doi: 10.1021/acs.est.5b03454. Epub 2015 Oct 7.

PMID:
26418421
30.

Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods.

Abate-Pella D, Freund DM, Ma Y, Simón-Manso Y, Hollender J, Broeckling CD, Huhman DV, Krokhin OV, Stoll DR, Hegeman AD, Kind T, Fiehn O, Schymanski EL, Prenni JE, Sumner LW, Boswell PG.

J Chromatogr A. 2015 Sep 18;1412:43-51. doi: 10.1016/j.chroma.2015.07.108. Epub 2015 Aug 3.

31.

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis.

Schymanski EL, Singer HP, Slobodnik J, Ipolyi IM, Oswald P, Krauss M, Schulze T, Haglund P, Letzel T, Grosse S, Thomaidis NS, Bletsou A, Zwiener C, Ibáñez M, Portolés T, de Boer R, Reid MJ, Onghena M, Kunkel U, Schulz W, Guillon A, Noyon N, Leroy G, Bados P, Bogialli S, Stipaničev D, Rostkowski P, Hollender J.

Anal Bioanal Chem. 2015 Aug;407(21):6237-55. doi: 10.1007/s00216-015-8681-7. Epub 2015 May 15. Review.

PMID:
25976391
32.

Future water quality monitoring--adapting tools to deal with mixtures of pollutants in water resource management.

Altenburger R, Ait-Aissa S, Antczak P, Backhaus T, Barceló D, Seiler TB, Brion F, Busch W, Chipman K, de Alda ML, de Aragão Umbuzeiro G, Escher BI, Falciani F, Faust M, Focks A, Hilscherova K, Hollender J, Hollert H, Jäger F, Jahnke A, Kortenkamp A, Krauss M, Lemkine GF, Munthe J, Neumann S, Schymanski EL, Scrimshaw M, Segner H, Slobodnik J, Smedes F, Kughathas S, Teodorovic I, Tindall AJ, Tollefsen KE, Walz KH, Williams TD, Van den Brink PJ, van Gils J, Vrana B, Zhang X, Brack W.

Sci Total Environ. 2015 Apr 15;512-513:540-551. doi: 10.1016/j.scitotenv.2014.12.057. Epub 2015 Jan 31.

PMID:
25644849
33.

Multicriteria approach to select polyaromatic river mutagen candidates.

Gallampois CM, Schymanski EL, Krauss M, Ulrich N, Bataineh M, Brack W.

Environ Sci Technol. 2015 Mar 3;49(5):2959-68. doi: 10.1021/es503640k. Epub 2015 Feb 12.

PMID:
25635928
34.

Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments.

Chiaia-Hernandez AC, Schymanski EL, Kumar P, Singer HP, Hollender J.

Anal Bioanal Chem. 2014 Nov;406(28):7323-35. doi: 10.1007/s00216-014-8166-0. Epub 2014 Sep 26.

PMID:
25258286
35.

Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis.

Huntscha S, Hofstetter TB, Schymanski EL, Spahr S, Hollender J.

Environ Sci Technol. 2014 Apr 15;48(8):4435-43. doi: 10.1021/es405694z. Epub 2014 Mar 31.

PMID:
24621328
36.

Identifying small molecules via high resolution mass spectrometry: communicating confidence.

Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP, Hollender J.

Environ Sci Technol. 2014 Feb 18;48(4):2097-8. doi: 10.1021/es5002105. Epub 2014 Jan 29. No abstract available.

PMID:
24476540
37.

Strategies to characterize polar organic contamination in wastewater: exploring the capability of high resolution mass spectrometry.

Schymanski EL, Singer HP, Longrée P, Loos M, Ruff M, Stravs MA, Ripollés Vidal C, Hollender J.

Environ Sci Technol. 2014;48(3):1811-8. doi: 10.1021/es4044374. Epub 2014 Jan 14.

PMID:
24417318
38.

Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.

Schymanski EL, Gerlich M, Ruttkies C, Neumann S.

Mass Spectrom (Tokyo). 2014;3(Spec Iss 2):S0036. doi: 10.5702/massspectrometry.S0036. Epub 2014 Aug 16.

39.

Integrated biological-chemical approach for the isolation and selection of polyaromatic mutagens in surface waters.

Gallampois CM, Schymanski EL, Bataineh M, Buchinger S, Krauss M, Reifferscheid G, Brack W.

Anal Bioanal Chem. 2013 Nov;405(28):9101-12. doi: 10.1007/s00216-013-7349-4. Epub 2013 Sep 22.

PMID:
24057025
40.

Automatic recalibration and processing of tandem mass spectra using formula annotation.

Stravs MA, Schymanski EL, Singer HP, Hollender J.

J Mass Spectrom. 2013 Jan;48(1):89-99. doi: 10.1002/jms.3131.

PMID:
23303751
41.

The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions.

Schymanski EL, Neumann S.

Metabolites. 2013 Jun 25;3(3):517-38. doi: 10.3390/metabo3030517.

42.

Small Molecule Identification with MOLGEN and Mass Spectrometry.

Meringer M, Schymanski EL.

Metabolites. 2013 May 28;3(2):440-62. doi: 10.3390/metabo3020440.

43.

CASMI: And the Winner is . . .

Schymanski EL, Neumann S.

Metabolites. 2013 May 24;3(2):412-39. doi: 10.3390/metabo3020412.

44.

Consensus structure elucidation combining GC/EI-MS, structure generation, and calculated properties.

Schymanski EL, Gallampois CM, Krauss M, Meringer M, Neumann S, Schulze T, Wolf S, Brack W.

Anal Chem. 2012 Apr 3;84(7):3287-95. doi: 10.1021/ac203471y. Epub 2012 Mar 14.

PMID:
22414024
45.

Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties.

Schymanski EL, Meringer M, Brack W.

Anal Chem. 2011 Feb 1;83(3):903-12. doi: 10.1021/ac102574h. Epub 2011 Jan 12.

PMID:
21226466
46.

Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?

Schymanski EL, Meringer M, Brack W.

Anal Chem. 2009 May 1;81(9):3608-17. doi: 10.1021/ac802715e.

PMID:
19323534
47.

The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis.

Schymanski EL, Meinert C, Meringer M, Brack W.

Anal Chim Acta. 2008 May 19;615(2):136-47. doi: 10.1016/j.aca.2008.03.060. Epub 2008 Apr 4.

PMID:
18442519

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