Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools

Analytical and Bioanalytical Chemistry

Volumn 403, Issue 9, 2012, Pages 2493-2502

  Zedda, Marco ^a   Zwiener, Christian ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Accurate mass; Computer tools; Database; Emerging contaminant; In silico fragmentation; Liquid chromatography high resolution mass spectrometry; Molecular formula; Nontarget analysis

Indexed keywords

ACCURATE MASS; COMPUTER TOOLS; EMERGING CONTAMINANT; IN-SILICO; MOLECULAR FORMULA; NONTARGET ANALYSIS;

CONTAMINATION; DATABASE SYSTEMS; IMPURITIES; LIBRARIES; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY;

SCREENING;

EID: 84863779268     PISSN: 16182642     EISSN: 16182650     Source Type: Journal    
DOI: 10.1007/s00216-012-5893-y     Document Type: Review

References (94)

1. Ferrer I, Thurman EM (2003) Trends Anal Chem 22(10):750-756
2. Loos R, Gawlik BM, Locoro G, Rimaviciute E, Contini S, Bidoglio G (2009) Environ Pollut 157(2):561-568
3. Schultz MM, Furlong ET, Kolpin DW, Werner SL, Schoenfuss HL, Barber LB, Blazer VS, Norris DO, Vajda AM (2010) Environ Sci Technol 44(6):1918-1925
4. Valcárcel Y, Alonso SG, Rodríguez-Gil JL, Maroto RR, Gil A, Catalá M (2011) Chemosphere 82(7):1062-1071
5. Verlicchi P, Galletti A, Petrovic M, Barceló D (2010) J Hydrol 389 (3-4):416-428
6. Wang C, Shi H, Adams CD, Gamagedara S, Stayton I, Timmons T, Ma Y (2011) Water Res 45(4):1818-1828
7. Kolpin DW, Furlong ET, Meyer MT, Thurman EM, Zaugg SD, Barber LB, Buxton HT (2002) Environ Sci Technol 36(6):1202-1211
8. Ternes TA, Joss A, Siegrist H (2004) Environ Sci Technol 38 (20):392A-399A
9. Richardson SD, Ternes TA (2011) Anal Chem 83(12):4614-4648
10. Richardson SD (2010) Anal Chem 82(12):4742-4774
11. Perez S, Eichhorn P, Celiz MD, Aga DS (2006) Anal Chem 78(6):1866-1874
12. Escher BI, Fenner K (2011) Environ Sci Technol 45(9):3835-3847
13. Kosjek T, Heath E (2008) Trends Anal Chem 27(10):807-820
14. Zwiener C (2007) Anal Bioanal Chem 387(4):1159-1162
15. Helbling DE, Hollender J, Kohler H-PE, Singer H, Fenner K(2010) Environ Sci Technol 44(17):6621-6627
16. Matamoros V, Jover E, Bayona J (2009) Anal Bioanal Chem 393(3):847-860
17. von der Ohe PC, Dulio V, Slobotnik J, De Deckere E, Kuehne R, Ebert R-U, Ginebreda A, De Cooman W, Schueuermann G, Brack (2011) Sci Total Environ 409(11):2064-2077
18. Gros M, Petrovic M, Barcelo D (2006) Anal Bioanal Chem 386(4):941-952
19. Zwiener C, Frimmel FH (2004) Anal Bioanal Chem 378(4):851-861
20. Zwiener C, Frimmel FH (2004) Anal Bioanal Chem 378(4):862-874
21. Al-Odaini NA, Zakaria MP, Yaziz MI, Surif S (2010) J Chromatogr A 1217(44):6791-6806
22. Hao C, Zhao X, Tabe S, Yang P (2008) Environ Sci Technol 42(11):4068-4075
23. Noedler K, Licha T, Bester K, Sauter M (2010) J Chromatogr A 1217(42):6511-6521
24. Lara-Martin PA, Gonzalez-Mazo E, Brownawell BJ (2011) J Chromatogr 1218(30):4799-4807
25. Rodil R, Quintana JB, Lopez-Mahia P, Muniategui-Lorenzo S, Prada-Rodriguez D (2009) J Chromatogr 1216(14):2958-2969
26. Liu FM, Bischoff G, Pestemer W, Xu W, Kofoet A (2006) Chromatographia 63(5-6):233-237
27. Makarov A, Denisov E, Kholomeev A, Balschun W, Lange O, Strupat K, Horning S (2006) Anal Chem 78(7):2113-2120
28. Ibáñez M, Sancho JV, Hernández F, McMillan D, Rao R (2008) Trends Anal Chem 27(5):481-489
29. Gomez MJ, Gomez-Ramos MM, Malato O, Mezcua M, Fernandez-Alba AR (2010) J Chromatogr 1217(45):7038-7054
30. Krauss M (2010) Anal Bioanal Chem 397:943-951
31. Kind T, Fiehn O (2010) Bioanal Rev 2(1-4):23-60
32. Marshall AG, Rodgers RP (2008) Proc Natl Acad Sci USA 105(47):18090-18095
33. Kim S, Rodgers RP, Marshall AG (2006) Int J Mass Spectrom 251(2-3):260-265
34. Want E, Masson P (2011) In: Metz TO (ed) Metabolic profiling. Methods in molecular biology, vol 708. Springer, Berlin, pp 277-298
35. Schymanski EL, Schulze T, Hermans J, Brack W (2011) In: Brack W (ed) Handbook of environmental chemistry, vol.15. Springer, Berlin, pp 167-198
36. Neumann S, Böcker S (2010) Anal Bioanal Chem 398(7):2779-2788
37. Hernández F, Portolés T, Pitarch E, López FJ (2007) Anal Chem 79(24):9494-9504
38. García-Reyes JF, Hernando MD, Molina-Díaz A, Fernández-Alba AR (2007) Trends Anal Chem 26(8):828-841
39. Hogenboom AC, van Leerdam JA, de Voogt P (2009) J Chromatogr A 1216(3):510-519
40. Hernández F, Portolés T, Pitarch E, López FJ (2011) Trends Anal Chem 30(2):388-400
41. Pelander A, Tyrkko E, Ojanpera I (2009) Rapid Commun Mass Spectrom 23(4):506-514
42. Wolf S, Schmidt S, Muller-Hannemann M, Neumann S (2010) BMC Bioinform 11(1):148
43. Hill DW, Kertesz TM, Fontaine D, Friedman R, Grant DF (2008) Anal Chem 80(14):5574-5582
44. Kormos JL, Schulz M, Wagner M, Ternes TA (2009) Anal Chem 81(22):9216-9224
45. Kormos JL, Schulz M, Kohler H-PE, Ternes TA (2010) Environ Sci Technol 44(13):4998-5007
46. Ibáñez M, Sancho JV, Pozo ÓJ, Niessen W, Hernández F (2005) Rapid Commun Mass Spectrom 19(2):169-178
47. Bobeldijk I, Vissers JPC, Kearney G, Major H, van Leerdam JA (2001) J Chromatogr A 929(1-2):63-74
48. Hao H, Cui N, Wang G, Xiang B, Liang Y, Xu X, Zhang H, Yang J, Zheng C, Wu L, Gong P, Wang W (2008) Anal Chem 80(21):8187-8194
49. Meng C-K, Zweigenbaum JA (2010) J AOAC 93(2):703-711
50. Bester K, Huehnerfuss H, Lange W, Theobald N (1997) Sci Total Environ 207(2-3):111-118
51. Bester K, Theobald N (2000) Water Res 34(8):2277-2282
52. Mortishire-Smith RJ, O'Connor D, Castro-Perez JM, Kirby J (2005) Rapid Commun Mass Spectrom 19(18):2659-2670
53. Weigel S, Bester K, Huehnerfuss H (2001) J Chromatogr A 912(1):151-161
54. Petri M, Jiang JQ, Maier M (2010) Water Sci Technol Water Supply 10(5):806-814
55. Grigoriadou A, Schwarzbauer J (2011) Water Air Soil Pollut 214(1):623-643
56. Edler B, Zwiener C, Frimmel FH (1997) Fresenius J Anal Chem 359(3):288-292
57. Bester K, Huehnerfuss H, Lange W, Rimkus GG, Theobald N (1998) Water Res 32(6):1857-1863
58. Zwiener C, Frimmel FH (1998) Fresenius J Anal Chem 360(7-8):820-823
59. Gómez MJ, Gómez-Ramos MM, Agueera A, Mezcua M, Herrera S, Fernández-Alba AR (2009) J Chromatogr A 1216(18):4071-4082
60. Cappiello A, Famiglini G, Palma P, Pierini E, Termopoli V, Trufelli H (2011) Mass Spectrom Rev 30(6):1242-1255
61. Cappiello A, Famiglini G, Termopoli V, Trufelli H, Zazzeroni R, Jacquoilleot S, Radici L, Saib O (2011) Anal Chem 83(22):8537-8542
62. Mueller A, Schulz W, Ruck WK, Weber WH (2011) Chemosphere 85(8):1211-1219
63. Müller A, Schulz W, Weber W (2009) Paper presented at the 75. Jahrestagung der Wasserchemischen Gesellschaft, Stralsund, 18-20 May 2009
64. Ellis L, Wackett L, Liu Y, Turnbull M (2011) University of Minnesota. http://umbbd.msi.umn.edu/predict/. Accessed Dec 2011
65. Kern S, Fenner K, Singer HP, Schwarzenbach RP, Hollender J (2009) Environ Sci Technol 43(18):7039-7046
66. Hernandez F, Ibanez M, Sancho JV, McMillan D, Rao R (2008) Trends Anal Chem 27(5):481-489
67. Gomez C, Segura J, Monfort N, Suominen T, Leinonen A, Vahermo M, Yli-Kauhaluoma J, Ventura R (2010) Anal Bioanal Chem 397(7):2903-2916
68. Dresen S, Ferreiros N, Gnann H, Zimmermann R, Weinmann W (2010) Anal Bioanal Chem 396(7):2425-2434
69. Volna K, Holcapek M, Kolarova L, Lemr K, Caslavsky J, Kacer P, Poustka J, Hubalek M (2008) Rapid Commun Mass Spectrom 22(2):101-108
70. Bristow AWT, Webb KS, Lubben AT, Halket J (2004) Rapid Commun Mass Spectrom 18(13):1447-1454
71. Hopley C, Bristow T, Lubben A, Simpson A, Bul E, Klagkou K, Herniman J, Langley J (2008) Rapid Commun Mass Spectrom 22(12):1779-1786
72. Milman BL (2005) Rapid Commun Mass Spectrom 19(19):2833-2839
73. Pavlic M, Schubert B, Libiseller K, Oberacher H (2010) Forensic Sci Int 197(1-3):40-47
74. Oberacher H, Pavlic M, Libiseller K, Schubert B, Sulyok M, Schuhmacher R, Csaszar E, Kofeler HC (2009) J Mass Spectrom 44(4):485-493
75. Oberacher H, Pavlic M, Libiseller K, Schubert B, Sulyok M, Schuhmacher R, Csaszar E, Kofeler HC (2009) J Mass Spectrom 44(4):494-502
76. Sana TR, Roark JC, Li X, Waddell K, Fischer SM (2008) J Biomol Tech 19(4):258-266
77. Smith CA, O'Maille G, Want EJ, Qin C, Trauger SA, Brandon TR, Custodio DE, Abagyan R, Siuzdak G (2005) Ther Drug Monit 27(6):747-751
78. 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, Tanaka K, Funatsu K, Matsuura F, Soga T, Taguchi R, Saito K, Nishioka T (2010) J Mass Spectrom 45(7):703-714
79. Network of reference laboratories for monitoring of emerging environmental pollutants (Norman) (2011) http://www.normannetwork.net/index-php. php. Accessed Dec 2011
80. Zweckverband Landeswasserversorgung (2010) http://www.daiosonline.de/ daios/. Accessed Dec 2011
81. Sparkman OD (2011) NIST 11: what's new and what value does it offer? Part I. Available via http://www.sepscience.com/mssolutions001
82. Sparkman OD (2011) NIST 11: what's new and what value does it offer? Part II. Available via http://www.sepscience.com/mssolutions001
83. Wiley Registry of Mass Spectral Data, 9th Edition (2011). John Wiley & Sons
84. Hill AW, Mortishire-Smith RJ (2005) Rapid Commun Mass Spectrom 19(21):3111-3118
85. National Center for Biotechnology Information (2011) http://pubchem.ncbi. nlm.nih.gov/. Accessed Dec 2011
86. Kanehisa Laboratories (2011) http://www.genome.jp/kegg/. Accessed Dec 2011
87. Royal Society of Chemistry (2011) http://www.chemspider.com/. Accessed Dec 2011
88. Levsen K, Schiebel H-M, Terlouw JK, Jobst KJ, Elend M, Preiß A, Thiele H, Ingendoh A (2007) J Mass Spectrom 42(8):1024-1044
89. Jobelius C, Ruth B, Griebler C, Meckenstock RU, Hollender J, Reineke A, Frimmel FH, Zwiener C (2010) Environ Sci Technol 45(2):474-481
90. Zwiener C, Glauner T, Sturm J, Woerner M, Frimmel FH (2009) Anal Bioanal Chem 395(6):1885-1892
91. Schymanski EL, Meringer M, Brack W (2011) Anal Chem 83(3):903-912
92. Ulrich N, Schuurmann G, Brack W (2011) J Chromatogr 1218(45):8192-8196
93. Schymanski EL, Meinert C, Meringer M, Brack W (2008) Anal Chim Acta 615(2):136-147
94. Prasse C, Schluesener MP, Schulz R, Ternes TA (2010) Environ Sci Technol 44(5):1728-1735