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

Analytical and Bioanalytical Chemistry

Volumn 407, Issue 21, 2015, Pages 6237-6255

  Schymanski, Emma L ^a   Singer, Heinz P ^a   Slobodnik, Jaroslav ^b   Ipolyi, Ildiko M ^b   Oswald, Peter ^b   Krauss, Martin ^c   Schulze, Tobias ^c   Haglund, Peter ^d   Letzel, Thomas ^e   Grosse, Sylvia ^e   Thomaidis, Nikolaos S ^f   Bletsou, Anna ^f   Zwiener, Christian ^g   Ibáñez, María ^h   Portolés, Tania ^h   De Boer, Ronald ⁱ   Reid, Malcolm J ^j   Onghena, Matthias ^k   Kunkel, Uwe ^l   Schulz, Wolfgang ^m   Guillon, Amélie ⁿ   Noyon, Naïke ⁿ   Leroy, Gaëla ^o   Bados, Philippe ^p   Bogialli, Sara ^q   Stipaničev, Draženka ^r   Rostkowski, Pawel ^s   Hollender, Juliane ^a,t   more..

^a SWISS FEDERAL INSTITUTE OF AQUATIC SCIENCE AND TECHNOLOGY   (Switzerland)

^b Environmental Institute Slovakia   (Slovakia)

^c HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^d UMEÅ UNIVERSITY   (Sweden)

^e TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^f UNIVERSITY OF ATHENS   (Greece)

^g UNIVERSITY OF TÜBINGEN   (Germany)

^h UNIVERSITAT JAUME I   (Spain)

ⁱ RIJKSWATERSTAAT   (Netherlands)

^j NORWEGIAN INSTITUTE FOR WATER RESEARCH   (Norway)

^k UNIVERSITY OF ANTWERP   (Belgium)

^l FEDERAL INSTITUTE OF HYDROLOGY   (Germany)

^m Betriebs und Forschungslaboratorium   (Germany)

ⁿ CIRSEE   (France)

^o Veolia Research and Innovation (VERI)   (France)

^p UR MALY   (France)

^q UNIVERSITY OF PADOVA   (Italy)

^r Croatian Waters   (Croatia)

^s NORWEGIAN INSTITUTE FOR AIR RESEARCH   (Norway)

^t ETH ZURICH   (Switzerland)

more..

Author keywords

GC MS; High resolution mass spectrometry; LC MS; Non target screening; Surface water; Suspect screening

Indexed keywords

DATA HANDLING; GAS CHROMATOGRAPHY; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; SPECTROMETRY; SURFACE WATERS;

ENVIRONMENTAL SAMPLE; FUTURE PERSPECTIVES; HIGH RESOLUTION DATA; HIGH RESOLUTION MASS SPECTROMETRY; HIGH RESOLUTION SCREENING; NON-TARGET SCREENINGS; SCREENING APPROACHES; TARGET IDENTIFICATION;

SCREENING;

WATER;

GAS CHROMATOGRAPHY; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; PROCEDURES;

CHROMATOGRAPHY, GAS; CHROMATOGRAPHY, LIQUID; MASS SPECTROMETRY; WATER;

EID: 84943359221     PISSN: 16182642     EISSN: 16182650     Source Type: Journal    
DOI: 10.1007/s00216-015-8681-7     Document Type: Article

References (77)

1. Krauss M, Singer H, Hollender J (2010) LC-high resolution MS in environmental analysis: from target screening to the identification of unknowns. Anal Bioanal Chem 397(3):943-951
2. Hernandez F, Pozo OJ, Sancho JV, Lopez FJ, Marin JM, Ibanez M (2005) Strategies for quantification and confirmation of multi-class polar pesticides and transformation products in water by LC-MS2 using triple quadrupole and hybrid quadrupole time-of-flight analyzers. TraC Trends Anal Chem 24(7):596-612
3. Schymanski EL, Singer HP, Longree P, Loos M, Ruff M, Stravs MA, Ripolles Vidal C, Hollender J (2014) Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environ Sci Technol 48(3):1811-1819
4. Zedda M, Zwiener C (2012) Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools. Anal Bioanal Chem 403(9):2493-2502
5. Hug C, Ulrich N, Schulze T, Brack W, Krauss M (2014) Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening. Environ Pollut 184:25-32
6. European Commission (2002) Commission Decision of 12 August 2002 Implementing Council Directive 96/23/EC concerning the performance of analytical methods and the interpretation of results. Official Journal of the European Communities L221:29 http://old.eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2002:221:0008:0036:EN:PDF. Accessed 30 Jan 2015
7. Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP, Hollender J (2014) Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence. Environ Sci Technol 48(4):2097-2098
8. Creek DJ, Dunn WB, Fiehn O, Griffin JL, Hall RD, Lei ZT, Mistrik R, Neumann S, Schymanski EL, Sumner LW, Trengove R, Wolfender JL (2014) Metabolite identification: are you sure? And how do your peers gauge your confidence? Metabolomics 10(3):350-353
9. Letzel T, Lucke T, Schulz W, Sengl M, Letzel M (2014) OMI (Organic Molecule Identification) in water using LC-MS(/MS): Steps from "unknown" to "identified": a contribution to the discussion. Lab More Int 4:24-28
10. Sumner LW, Amberg A, Barrett D, Beale MH, Beger R, Daykin CA, Fan TW, Fiehn O, Goodacre R, Griffin JL, Hankemeier T, Hardy N, Harnly J, Higashi R, Kopka J, Lane AN, Lindon JC, Marriott P, Nicholls AW, Reily MD, Thaden JJ, Viant MR (2007) Proposed minimum reporting standards for chemical analysis Chemical Analysis Working Group (CAWG) Metabolomics Standards Initiative (MSI). Metabolomics 3(3):211-221
11. NIST/EPA/NIH (2011) NIST Mass Spectral Library, various editions. National Institute of Standards and Technology. US Secretary of Commerce, USA
12. McLafferty FW (2000) Wiley Registry of Mass Spectral Data, 7th edn, ISBN-10: 0471440981
13. Stein S (2012) Mass Spectral Reference Libraries: An Ever-Expanding Resource for Chemical Identification. Anal Chem 84(17):7274-7282. doi:10.1021/ac301205z
14. Kind T, Fiehn O (2010) Advances in structure elucidation of small molecules using mass spectrometry. Bioanal Rev 2(1-4):23-60
15. Scheubert K, Hufsky F, Bocker S (2013) Computational mass spectrometry for small molecules. J Cheminform 5(12). doi:10.1186/1758-2946-5-12
16. Portoles T, Mol JGJ, Sancho JV, Hernandez F (2014) Use of electron ionization and atmospheric pressure chemical ionization in gas chromatography coupled to time-of-flight mass spectrometry for screening and identification of organic pollutants in waters. J Chromatogr A 1339:145-153
17. Hernandez F, Ibanez M, Portoles T, Cervera MI, Sancho JV, Lopez FJ (2015) Advancing towards universal screening for organic pollutants in waters. J Hazard Mater 282:86-95
18. Helbling DE, Hollender J, Kohler HPE, Singer H, Fenner K (2010) High-Throughput Identification of Microbial Transformation Products of Organic Micropollutants. Environ Sci Technol 44(17): 6621-6627
19. Kern S, Fenner K, Singer HP, Schwarzenbach RP, Hollender J (2009) Identification of Transformation Products of Organic Contaminants in Natural Waters by Computer-Aided Prediction and High-Resolution Mass Spectrometry. Environ Sci Technol 43(18):7039-7046
20. Huntscha S, Hofstetter TB, Schymanski EL, Spahr S, Hollender J (2014) Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis. Environ Sci Technol 48(8):4435-4443
21. Moschet C, Piazzoli A, Singer H, Hollender J (2013) Alleviating the Reference Standard Dilemma Using a Systematic Exact Mass Suspect Screening Approach with Liquid Chromatography-High Resolution Mass Spectrometry. Anal Chem 85(21):10312-10320
22. Thurman EM, Ferrer I, Blotevogel J, Borch T (2014) Analysis of Hydraulic Fracturing Flowback and Produced Waters Using Accurate Mass: Identification of Ethoxylated Surfactants. Anal Chem 86(19):9653-9661
23. Chiaia-Hernandez AC, Schymanski EL, Kumar P, Singer HP, Hollender J (2014) Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments. Anal Bioanal Chem 406(28):7323-7335
24. Howard PH, Muir DCG (2010) Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce. Environ Sci Technol 44(7):2277-2285
25. Howard PH, Muir DCG (2011) Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce II: Pharmaceuticals. Environ Sci Technol 45(16):6938-6946
26. Howard PH, Muir DCG (2013) Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce. III: Byproducts, Impurities, and Transformation Products. Environ Sci Technol 47(10):5259-5266
27. Ulrich N, Schuurmann G, Brack W (2011) Linear Solvation Energy Relationships as classifiers in non-target analysis-A capillary liquid chromatography approach. J Chromatogr A 1218(45):8192-8196
28. Wolf S, Schmidt S, Muller-Hannemann M, Neumann S (2010) In silico fragmentation for computer assisted identification of metabolite mass spectra. BMC Bioinf 11:148
29. HighChem (2014) Mass Frontier, 7th edn. HighChem Ltd./Thermo Scientific, Bratislava
30. Little JL, Cleven CD, Brown SD (2011) Identification of "Known Unknowns" Utilizing Accurate Mass Data and Chemical Abstracts Service Databases. J Am Soc Mass Spectrom 22(2):348-359
31. Little JL, Williams AJ, Pshenichnov A, Tkachenko V (2012) Identification of "Known Unknowns" Utilizing Accurate Mass Data and ChemSpider. J Am Soc Mass Spectrom 23(1):179-185
32. RSC (2014) ChemSpider www.chemspider.com. Royal Society of Chemistry. Accessed 17 Dec 2014
33. ICPDR (2015) Joint Danube Survey 3 www.danubesurvey.org. ICPDR - International Commission for the Protection of the Danube River. Accessed 23 Jan 2015
34. Liska I, Wagner F, Deutsch K, Sengl M, Slobodnik J (2015) Joint Danube Survey 3 Final Scientific Report (in print). Vienna, Austria
35. Schulze T, Krauss M, Bahlmann A, Hug C, Walz K-H, Brack W (2014) Onsite large volume solid phase extraction - how to get 1000 litres of water into the laboratory? Society for Environmental Toxicology and Chemistry (SETAC) Europe 24th Annual Meeting, Basel, Switzerland, 11-15 May, 2014
36. ChemAxon (2015) MarvinSketch Calculator Plugins 15.1.12.0 http://www.chemaxon.com. Accessed 30 Jan 2015
37. Greco G, Grosse S, Letzel T (2013) Serial coupling of reversed-phase and zwitterionic hydrophilic interaction LC/MS for the analysis of polar and nonpolar phenols in wine. J Sep Sci 36(8):1379-1388
38. LW/HSWT (2014) DAIOS Substance Database http://www.daiosonline.de/daios/. Zweckverband Landeswasserversorgung, Langenau, Germany. Accessed 18 Dec 2014 (login only)
39. Muller A, Schulz W, Ruck WKL, Weber WH (2011) A new approach to data evaluation in the non-target screening of organic trace substances in water analysis. Chemosphere 85(8):1211-1219
40. NCBI (2014) PubChem (https://pubchem.ncbi.nlm.nih.gov/). National Center for Biotechnology Information. Accessed 17/12/2014
41. LfU/LW/HSWT/TUM (2014) STOFF-IDENT Substance Database http://bb-x-stoffident.hswt.de/stoffidentjpa/app Environmental Agency of Bayern, Germany (Bayerisches Landesamt für Umwelt). Accessed 1 Apr 2015 (login only)
42. MassBank (2014) MassBank www.massbank.jp. Accessed 17 Dec 2014
43. MassBank (2014) NORMAN MassBank www.massbank.eu. Accessed 17 Dec 2014
44. Horai H, Arita M, Kanaya S, Nihei Y, Ikeda T, Suwa K, Ojima Y, Tanaka K, Tanaka S, Aoshima K, Oda Y, Kakazu Y, Kusano M, Tohge T, Matsuda F, Sawada Y, Hirai MY, Nakanishi H, Ikeda K, Akimoto N, Maoka T, Takahashi H, Ara T, Sakurai N, Suzuki H, Shibata D, Neumann S, Iida T, Funatsu K, Matsuura F, Soga T, Taguchi R, Saito K, Nishioka T (2010) MassBank: a public repository for sharing mass spectral data for life sciences. J Mass Spectrom 45(7):703-714
45. HighChem (2014) mzCloud https://www.mzcloud.org/. HighChem Ltd., Bratislava, Slovakia. Accessed 17 Dec 2014
46. SIS (2014) The NIST 14 Mass Spectral Library http://www.sisweb.com/software/ms/nist.htm. Scientific Instrument Services. Accessed 17 Dec 2014
47. Wiley (2013) Wiley Registry of Mass Spectral Data, 10th Edn. Wiley, ISBN: 978-0-470-52037-6
48. Broecker S, Herre S, Wust B, Zweigenbaum J, Pragst F (2011) Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition. Anal Bioanal Chem 400(1):101-117
49. Agilent (2015) Broecker, Herre, and Pragst Accurate Mass Personal Compound Database and Library (PCDL) for Forensics and Toxicology. Agilent Technologies, Santa Clara
50. Agilent (2015) Accurate Mass Personal Compound Database and Library (PCDL) for Pesticides. Agilent Technologies, Santa Clara
51. Scripps (2015) METLIN: Metabolite and Tandem MS Database http://metlin.scripps.edu/. Scripps Center for Metabolomics. Accessed 23/3/2015
52. Smith CA, O'Maille G, Want EJ, Qin C, Trauger SA, Brandon TR, Custodio DE, Abagyan R, Siuzdak G (2005) METLIN: a metabolite mass spectral database. Ther Drug Monit 27(6):747-751
53. Bruker (2014) Bruker ToxScreener™ - A Comprehensive Screening Solution for Forensic Toxicology. Bruker Daltronics, Inc., Bremen, Germany
54. Sciex (2015) iMethod Application - LC/MS/MS Meta Library Version 1.0 for Cliquid Software http://sciex.myshopify.com/products/imethod-application-lcmsms-meta-library-version-10-forcliquid-software. AB Sciex. Accessed 23/3/2015
55. Gerlich M, Neumann S (2013) MetFusion: integration of compound identication strategies. J Mass Spectrom 48:291-298
56. Waters (2014) MassFragment (version 1.3) http://www.waters.com/webassets/cms/library/docs/720004823en.pdf?locale=en-US. Accessed 27 Jan 2015
57. Tellstroem V, Dunsbach R (2014) Technical Note TN-26: SmartFormula 3D - the new Dimension in Substance Identification - From Mass Spectrum to Chemical Formula. Bruker Daltronics, Inc., Bremen, Germany
58. Hill AW, Mortishire-Smith RJ (2005) Automated assignment of high-resolution collisionally activated dissociation mass spectra using a systematic bond disconnection approach. Rapid Commun Mass Spectrom 19:3111-3118
59. Agilent (2011) Agilent MassHunter Molecular Structure Correlator (MSC) Software, Revision A. Agilent Technologies, Santa Clara
60. NIST (2005) Automated Mass Spectral Deconvolution and Identification System (AMDIS), 26th edn. National Institute of Standards and Technology (NIST), US Department of Defense, USA
61. Daylight (2012) SMILES- A Simplified Chemical Language http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html. Daylight Chemical Information Systems Inc. Accessed 30 Jan 2015
62. IUPAC (2012) The IUPAC International Chemical Identifier http://www.iupac.org/inchi/. International Union of Pure and Applied Chemitstry. Accessed 30 Jan 2015
63. O'Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open Babel: An open chemical toolbox. J Cheminform 3:33
64. Liska I, Wagner F, Slobodnik J (2008) Joint Danube Survey 2: Final Scientific Report. Editors: Liska I, Wagner F, Slobodnik J ICPDR - International Commission for the Protection of the Danube River, Vienna, Austria
65. Kind T, Fiehn O (2007) Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinf 8:105
66. Weiss S, Jakobs J, Reemtsma T (2006) Discharge of three benzotriazole corrosion inhibitors with municipal wastewater and improvements by membrane bioreactor treatment and ozonation. Environ Sci Technol 40(23):7193-7199
67. Rasche F, Svatos A, Maddula RK, Bottcher C, Bocker S (2011) Computing Fragmentation Trees from Tandem Mass Spectrometry Data. Anal Chem 83(4):1243-1251
68. Meringer M, Reinker S, Zhang JA, Muller A (2011) MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. Match-Commun Math Co 65(2):259-290
69. Pluskal T, Uehara T, Yanagida M (2012) Highly Accurate Chemical Formula Prediction Tool Utilizing High-Resolution Mass Spectra, MS/MS Fragmentation, Heuristic Rules, and Isotope Pattern Matching. Anal Chem 84(10):4396-4403
70. Schymanski EL, Gallampois CMJ, Krauss M, Meringer M, Neumann S, Schulze T, Wolf S, Brack W (2012) Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties. Anal Chem 84(7):3287-3295
71. Eckel WP, Kind T (2003) Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data. Anal Chim Acta 494(1-2):235-243
72. Schymanski EL, Gerlich M, Ruttkies C, Neumann S (2014) Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS. Mass Spectrometry 3 (Special Issue 2):S0036
73. Reemtsma T (2009) Determination of molecular formulas of natural organic matter molecules by (ultra-) high-resolution mass spectrometry Status and needs. J Chromatogr A 1216(18):3687-3701
74. Reemtsma T (2010) The carbon versus mass diagram to visualize and exploit FTICR-MS data of natural organic matter. J Mass Spectrom 45(4):382-390
75. NORMAN Association (2015) Non-target screening techniques for environmental monitoring http://www.norman-network.net/?q=node/190. NORMAN Association. Accessed 27 Jan 2015
76. NORMAN Association (2015) Workshop on Non-Target Screening: http://www.norman-network.net/?q=node/162. NORMAN Association. Accessed 27 Jan 2015
77. NORMAN Association (2015) NORMAN MassBank Workshop http://www.norman-network.net/?q=node/163. NORMAN Association. Accessed 27 Jan 2015