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

Analytical Chemistry

Volumn 83, Issue 3, 2011, Pages 903-912

  Schymanski, Emma L ^a   Meringer, Markus ^b   Brack, Werner ^a  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b GERMAN AEROSPACE CENTER DLR   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL SPECTRA; MASS SPECTRAL; MOLECULAR FORMULA; OCTANOL-WATER PARTITIONING; ORDERS OF MAGNITUDE; SPECTRAL MATCH; STERIC ENERGIES; STRUCTURE GENERATION;

CLASSIFIERS;

ISOMERS;

EID: 79952144532     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac102574h     Document Type: Article

References (32)

1. Brack, W.; Schmitt-Jansen, M.; Machala, M.; Brix, R.; Barcelo, D.; Schymanski, E.; Streck, G.; Schulze, T. Anal. Bioanal. Chem. 2008, 390, 1959-1973.
2. OECD. Guidelines for the Testing of Chemicals; Organisation for Economic Co-operation and Development (OECD): Paris, 2004; Vol. 117.
3. Schymanski, E.; Bataineh, M.; Goss, K.-U.; Brack, W. Trends Anal. Chem. 2009, 28, 550-561.
4. NIST/EPA/NIH. NISTMass Spectral Library; National Institute of Standards and Technology, U. S. Secretary of Commerce, U. S. Government Printing Office: Washington, DC, 2005.
5. Wiley. Wiley Registry of Mass Spectral Data; Wiley: New York, 2010.
6. Rostad, C. E.; Pereira, W. E. J. High Resolut. Chromatogr. Chromatogr. Commun. 1986, 9, 328-334.
7. Schymanski, E.; Schulze, T.; Hermans, J.; Brack, W. In Handbook of Environmental Chemistry on Effect-Directed Analysis; Brack, W., Ed.; Springer: New York, Chapter 8, submitted for publication.
8. National Center for Biotechnology Information (NCBI). PubChem. http://pubchem.ncbi.nlm.nih.gov/(accessed March 16, 2010).
9. Royal Society of Chemistry. ChemSpider. http://www.chemspider.com (accessed March IS, 2010).
10. Kind, T.; Fiehn, O. Bioanal. Rev. 2010, 2, 23-60.
11. Krauss, M.; Singer, H.; Hollender, J. Anal. Bioanal. Chem. 2010, 397, 943-951.
12. Schymanski, E. L.; Meinert, C.; Meringer, M.; Brack, W. Anal. Chim. Acta 2008, 61 S, 136-147.
13. Varmuza, K.; Stand, F.; Lohninger, H.; Werther, W. Lab. Autom. Inf. Manage. 1996, 31, 225-230.
14. Varmuza, K.; Werther, W. J. Chem. Inf. Comput. Sci. 1996, 36, 323-333.
15. Kerber, A.; Laue, R.; Meringer, M.; Varmuza, K. Adv. Mass Spectrom. 2001, 15, 939-940.
16. Schymanski, E.; Meringer, M.; Brack, W. Anal. Chem. 2009, 81, 3608-3617.
17. Kerber, A.; Meringer, M.; Rücker, C. Croat. Chem. Acta 2006, 79, 449-464.
18. High Chem. Mass Frontier 5.0; HighChem Ltd./Thermo Scientific: Bratislava, Slovakia, 2007.
19. ACD. MS Manager 11.01 Advanced Chemistry Development, Inc. (ACD): Toronto, Ontario, Canada, 2007.
20. Meringer, M. MOLGEN-MSF; MOLGEN: Munich, Germany, 2009. www.molgen. de/documents/MolgenMsf.pdf.
21. Eckel, W. P.; Kind, T. Anal. Chim. Acta 2003, 494, 235-243.
22. Kind, T. Combination of GC-MS and Chemometrics for the Analysis of Compounds in Complex Environmental Samples (in German), Ph. D. Thesis, Chemistry and Mneralogy, University of Leipzig, Leipzig, Germany, 2003.
23. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127-8134.
24. The Math Works. Matlab, version 7.2.0.232; The MathWorks Inc.: Natick, MA, 2006.
25. Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A K I.; Grier, D. L.; Leland, B. A.; Laufer, J. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
26. U. S. EPA Estimation Program Interface (EPl) Suite, version 3.20; United States Environmental Protection Agency: Washington, DC, 2007.
27. Stein, S. E.; Babushok, V. I.; Brown, R L.; Linstrom, P. J. J. Chem. Inf. Model 2007, 47, 975-980.
28. Stein, S. E.; Brown, R L. J Chem. Inf. Comvut. Sci. 1994, 34, 581-587.
29. CambridgeSoft. Chem Bio3D Ultra, version 11.0; Cambridge-Soft: Cambridge, MA, 2007.
30. Kerber, A.; Laue, R.; Meringer, M.; Riicker, C. MATCH 2004, 51, 187-204.
31. Kerber, A.; Laue, R.; Meringer, M.; Rücker, C. MATCH 2005, 54, 301-312.
32. Python Software Foundation. Python, version 2.5; Python Software Foundation: Wolfeboro Falls, NH, 2006.