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Volumn 3, Issue 2, 2013, Pages 440-462

Small molecule identification with MOLGEN and mass spectrometry

Author keywords

CASMI; Mass spectrometry; MOLGEN; MOLGEN MS; MOLGEN MS MS; Small molecule identification; Structure elucidation; Structure generation

Indexed keywords

ANALYTICAL EQUIPMENT; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; LIQUID CHROMATOGRAPHY; MASS FRAGMENTOGRAPHY; MASS SPECTROMETRY; MOLGEN; SMALL MOLECULE IDENTIFICATION;

EID: 85016502241     PISSN: None     EISSN: 22181989     Source Type: Journal    
DOI: 10.3390/metabo3020440     Document Type: Article
Times cited : (33)

References (40)
  • 1
    • 79959622504 scopus 로고    scopus 로고
    • MS/MS data improves automated determination of molecular formulas by mass spectrometry. MATCH Commun
    • Meringer, M.; Reinker, S.; Zhang, J.; Muller, A. MS/MS data improves automated determination of molecular formulas by mass spectrometry. MATCH Commun. Math. Comput. Chem. 2011, 65, 259-290.
    • (2011) Math. Comput. Chem , vol.65 , pp. 259-290
    • Meringer, M.1    Reinker, S.2    Zhang, J.3    Muller, A.4
  • 2
    • 85016482535 scopus 로고    scopus 로고
    • MOLGEN 3.5 Reference Guide. 2009. Available online, accessed on 28 February
    • Gugisch, R.; Kerber, A.; Kohnert, A.; Laue, R.; Meringer, M.; Rücker, C.; Wassermann, A. MOLGEN 3.5 Reference Guide. 2009. Available online: http://molgen.de/documents/ molgen35.pdf (accessed on 28 February 2013).
    • (2013)
    • Gugisch, R.1    Kerber, A.2    Kohnert, A.3    Laue, R.4    Meringer, M.5    Rücker, C.6    Wassermann, A.7
  • 3
    • 0040620927 scopus 로고    scopus 로고
    • MOLecular structure GENeration with MOLGEN, new features and future developments
    • Benecke, C.; Grüner, T.; Kerber, A.; Laue, R.; Wieland, T. MOLecular structure GENeration with MOLGEN, new features and future developments. Fresenius J. Anal. Chem. 1997, 359, 23-32.
    • (1997) Fresenius J. Anal. Chem , vol.359 , pp. 23-32
    • Benecke, C.1    Grüner, T.2    Kerber, A.3    Laue, R.4    Wieland, T.5
  • 4
    • 85016461508 scopus 로고    scopus 로고
    • MOLGEN 5.0 Reference Guide. 2009. Available online, accessed on 28 February
    • Gugisch, R.; Kerber, A.; Kohnert, A.; Laue, R.; Meringer, M.; Rücker, C.; Wassermann, A. MOLGEN 5.0 Reference Guide. 2009. Available online: http://molgen.de/documents/ manual50.pdf (accessed on 28 February 2013).
    • (2013)
    • Gugisch, R.1    Kerber, A.2    Kohnert, A.3    Laue, R.4    Meringer, M.5    Rücker, C.6    Wassermann, A.7
  • 5
    • 85016513294 scopus 로고    scopus 로고
    • A Molecular Structure Generator in Advances in Mathematical Chemistry
    • MOLGEN 5.0, Basak, S.C., Restrepo, G., Villaveces, J.L., Eds.; Bentham Science Publishers: Sharjah, UAE, in press
    • Gugisch, R.; Kerber, A.; Kohnert, A.; Laue, R.; Meringer, M.; Rücker, C.; Wassermann, A. MOLGEN 5.0, A Molecular Structure Generator in Advances in Mathematical Chemistry. In Advances in Mathematical Chemistry; Basak, S.C., Restrepo, G., Villaveces, J.L., Eds.; Bentham Science Publishers: Sharjah, UAE, 2013; in press.
    • (2013) Advances In Mathematical Chemistry
    • Gugisch, R.1    Kerber, A.2    Kohnert, A.3    Laue, R.4    Meringer, M.5    Rücker, C.6    Wassermann, A.7
  • 6
    • 77952302069 scopus 로고    scopus 로고
    • Silico fragmentation for computer assisted identification of metabolite mass spectra
    • doi:10.1186/1471-2105-11-148
    • Wolf, S.; Schmidt, S.; Müller-Hannemann, M.; Neumann, S. In silico fragmentation for computer assisted identification of metabolite mass spectra. BMC Bioinform. 2010, 11, 148, doi:10.1186/1471-2105-11-148.
    • (2010) BMC Bioinform , vol.11 , pp. 148
    • Wolf, S.1    Schmidt, S.2    Müller-Hannemann, M.3    Neumann, S.4
  • 8
    • 85016468882 scopus 로고    scopus 로고
    • HighChem. Mass Frontier Version 6.0, Bratislava, Slovakia
    • HighChem. Mass Frontier Version 6.0. HighChem/Thermo Scientific, Bratislava, Slovakia, 2013.
    • (2013) HighChem/Thermo Scientific
  • 9
    • 9144254791 scopus 로고    scopus 로고
    • MOLGEN-QSPR, a software package for the search of quantitative structure property relationships
    • Kerber, A.; Laue, R.; Meringer, M.; Rücker, C. MOLGEN-QSPR, a software package for the search of quantitative structure property relationships. MATCH Commun. Math. Comput. Chem. 2004, 51, 187-204.
    • (2004) MATCH Commun. Math. Comput. Chem , vol.51 , pp. 187-204
    • Kerber, A.1    Laue, R.2    Meringer, M.3    Rücker, C.4
  • 12
    • 84966812462 scopus 로고    scopus 로고
    • PhD thesis, Faculty for Chemistry and Physics, Technical University Bergakadamie Freiberg and Helmholtz Center for Environmental Research-UFZ, Leipzig, Germany
    • Schymanski, E.L. Integrated Analytical and Computer Tools for Toxicant Identification in Effect-Directed Analysis. PhD thesis, Faculty for Chemistry and Physics, Technical University Bergakadamie Freiberg and Helmholtz Center for Environmental Research-UFZ, Leipzig, Germany, 2011. p. 122.
    • (2011) Integrated Analytical and Computer Tools For Toxicant Identification In Effect-Directed Analysis , pp. 122
    • Schymanski, E.L.1
  • 14
    • 0001144659 scopus 로고    scopus 로고
    • Mass spectral classifiers for supporting systematic structure elucidation
    • Varmuza, K.; Werther, W. Mass spectral classifiers for supporting systematic structure elucidation. J. Chem. Inf. Comput. Sci. 1996, 36, 323-333.
    • (1996) J. Chem. Inf. Comput. Sci , vol.36 , pp. 323-333
    • Varmuza, K.1    Werther, W.2
  • 16
    • 33846435744 scopus 로고    scopus 로고
    • CASE via MS: Ranking structure candidates by mass spectra
    • Kerber, A.; Meringer, M.; Rücker, C. CASE via MS: Ranking structure candidates by mass spectra. Croatica Chem. Acta 2006, 79, 449-464.
    • (2006) Croatica Chem. Acta , vol.79 , pp. 449-464
    • Kerber, A.1    Meringer, M.2    Rücker, C.3
  • 17
    • 0041182423 scopus 로고    scopus 로고
    • Bestimmung von Summenformeln aus Massenspektren durch Erkennung überlagerter Isotopenmuster. MATCH Commun
    • Grüner, T.; Kerber, A.; Laue, R.; Liepelt, M.; Meringer, M.; Varmuza, K.; Werther, W. Bestimmung von Summenformeln aus Massenspektren durch Erkennung überlagerter Isotopenmuster. MATCH Commun. Math. Comput. Chem. 1998, 37, 163-177.
    • (1998) Math. Comput. Chem , vol.37 , pp. 163-177
    • Grüner, T.1    Kerber, A.2    Laue, R.3    Liepelt, M.4    Meringer, M.5    Varmuza, K.6    Werther, W.7
  • 19
    • 42649089448 scopus 로고    scopus 로고
    • The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis
    • Schymanski, E.L.; Meinert, C.; Meringer, M.; Brack, W. The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis. Anal. Chim. Acta. 2008, 615, 136-147.
    • (2008) Anal. Chim. Acta , vol.615 , pp. 136-147
    • Schymanski, E.L.1    Meinert, C.2    Meringer, M.3    Brack, W.4
  • 21
    • 79952144532 scopus 로고    scopus 로고
    • Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties
    • Schymanski, E.L.; Meringer, M.; Brack, W. Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties. Anal. Chem. 2011, 83, 903-912.
    • (2011) Anal. Chem , vol.83 , pp. 903-912
    • Schymanski, E.L.1    Meringer, M.2    Brack, W.3
  • 25
    • 85016455203 scopus 로고    scopus 로고
    • München, Germany, Available online, accessed on 28 February 2013
    • Meringer, M. MOLGEN-MS/MS Software User Manual. München, Germany, 2011. Available online: http://molgen.de/documents/MolgenMsMs.pdf (accessed on 28 February 2013).
    • (2011) MOLGEN-MS/MS Software User Manual
    • Meringer, M.1
  • 26
    • 84872336476 scopus 로고    scopus 로고
    • Automatic recalibration and processing of tandem mass spectra using formula annotation
    • Stravs, M.A.; Schymanski, E.L.; Singer, H.P.; Hollender, J. Automatic recalibration and processing of tandem mass spectra using formula annotation. J. Mass Spectrom. 2013, 48, 89-99.
    • (2013) J. Mass Spectrom , vol.48 , pp. 89-99
    • Stravs, M.A.1    Schymanski, E.L.2    Singer, H.P.3    Hollender, J.4
  • 29
    • 85016520776 scopus 로고    scopus 로고
    • MOLGEN-MS version 1.0.1.2, Germany, Trial version available online, accessed on 28 February 2013
    • Grüner, T.; Kerber, A.; Laue, R.; Meringer, M.; Varmuza, K.; Werther, W. MOLGEN-MS version 1.0.1.2. University of Bayreuth, Germany, 2009; Trial version available online: http://www.molgen.de (accessed on 28 February 2013).
    • (2009) University of Bayreuth
    • Grüner, T.1    Kerber, A.2    Laue, R.3    Meringer, M.4    Varmuza, K.5    Werther, W.6
  • 33
    • 85016455780 scopus 로고    scopus 로고
    • Applying tandem mass spectral libraries for solving the CASMI LC/MS challenge 2012
    • Oberacher, H. Applying tandem mass spectral libraries for solving the CASMI LC/MS challenge 2012. Metabolites 2013, 3, 312-324.
    • (2013) Metabolites , vol.3 , pp. 312-324
    • Oberacher, H.1
  • 34
    • 85016486300 scopus 로고    scopus 로고
    • Tackling challenging challenges with MetFrag and MetFusion
    • in press
    • Ruttkies, C.; Gerlich, M.; Neumann, S. Tackling challenging challenges with MetFrag and MetFusion. Metabolites Year, in press
    • Metabolites Year
    • Ruttkies, C.1    Gerlich, M.2    Neumann, S.3
  • 35
    • 79951640091 scopus 로고    scopus 로고
    • Computing fragmentation trees from tandem mass spectrometry data
    • Rasche, F.; Svatos, A.; Maddula, R.K.; Böttcher, C.; Böcker, S. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem. 2011, 83, 1243-1251.
    • (2011) Anal. Chem , vol.83 , pp. 1243-1251
    • Rasche, F.1    Svatos, A.2    Maddula, R.K.3    Böttcher, C.4    Böcker, S.5
  • 36
    • 60649112635 scopus 로고    scopus 로고
    • Determination of ion structures in structurally related compounds using precursor ion fingerprinting
    • Sheldon, M.T.; Mistrik, R.; Croley, T.R. Determination of ion structures in structurally related compounds using precursor ion fingerprinting. J. Am. Soc. Mass Spectrom. 2009, 20, 370-376.
    • (2009) J. Am. Soc. Mass Spectrom , vol.20 , pp. 370-376
    • Sheldon, M.T.1    Mistrik, R.2    Croley, T.R.3
  • 37
    • 80053636644 scopus 로고    scopus 로고
    • Database supported candidate search for metabolite identification
    • doi:10.2390/biecoll-jib-2011-157
    • Hildebrandt, C.; Wolf, S.; Neumann, S. Database supported candidate search for metabolite identification. J. Integr. Bioinform. 2011, doi:10.2390/biecoll-jib-2011-157.
    • (2011) J. Integr. Bioinform
    • Hildebrandt, C.1    Wolf, S.2    Neumann, S.3
  • 40
    • 0037371971 scopus 로고    scopus 로고
    • Phytochemistry meets genome analysis, and beyond
    • Dixon, R.A.; Strack, D. Phytochemistry meets genome analysis, and beyond. Phytochemistry 2003, 62, 815-816.
    • (2003) Phytochemistry , vol.62 , pp. 815-816
    • Dixon, R.A.1    Strack, D.2


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