메뉴 건너뛰기




Volumn 12, Issue 1, 2016, Pages 1-15

High resolution mass spectrometry for structural identification of metabolites in metabolomics

Author keywords

Accurate mass measurements; de novo structure elucidation; High resolution mass spectrometry; Isotopic patterns; Mass spectral database; Metabolite annotation; Tandem mass spectrometry

Indexed keywords

CHEMICAL STRUCTURE; DATA BASE; DATA PROCESSING; MASS SPECTROMETRY; MEASUREMENT ACCURACY; METABOLITE; METABOLOMICS; REVIEW; STRUCTURE ANALYSIS;

EID: 84947439669     PISSN: 15733882     EISSN: 15733890     Source Type: Journal    
DOI: 10.1007/s11306-015-0882-8     Document Type: Review
Times cited : (89)

References (125)
  • 1
    • 84904810329 scopus 로고    scopus 로고
    • CFM-ID: A web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
    • COI: 1:CAS:528:DC%2BC2cXhtFCqs7jM, PID: 24895432
    • Allen, F., Pon, A., Wilson, M., Greiner, R., & Wishart, D. (2014). CFM-ID: A web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra. Nucleic Acids Research,42, W94–W99.
    • (2014) Nucleic Acids Research , vol.42 , pp. 94-99
    • Allen, F.1    Pon, A.2    Wilson, M.3    Greiner, R.4    Wishart, D.5
  • 3
    • 49549101405 scopus 로고    scopus 로고
    • Towards de novo identification of metabolites by analyzing tandem mass spectra
    • PID: 18689839
    • Böcker, S., & Rasche, F. (2008). Towards de novo identification of metabolites by analyzing tandem mass spectra. Bioinformatics,24, i49–i55.
    • (2008) Bioinformatics , vol.24 , pp. 49-55
    • Böcker, S.1    Rasche, F.2
  • 4
    • 84904547627 scopus 로고    scopus 로고
    • Annotation of the human serum metabolome by coupling three liquid chromatography methods to high-resolution mass spectrometry
    • COI: 1:CAS:528:DC%2BC2cXnslGnur4%3D
    • Boudah, S., Olivier, M. F., Aros-Calt, S., Oliveira, L., Fenaille, F., Tabet, J.-C., & Junot, C. (2014). Annotation of the human serum metabolome by coupling three liquid chromatography methods to high-resolution mass spectrometry. Journal of Chromatography B,966, 34–47.
    • (2014) Journal of Chromatography B , vol.966 , pp. 34-47
    • Boudah, S.1    Olivier, M.F.2    Aros-Calt, S.3    Oliveira, L.4    Fenaille, F.5    Tabet, J.-C.6    Junot, C.7
  • 5
    • 14744300520 scopus 로고    scopus 로고
    • Metabolomics applications of FT-ICR mass spectrometry
    • COI: 1:CAS:528:DC%2BD2MXit1Wgtrc%3D
    • Brown, S. C., Kruppa, G., & Dasseux, J. L. (2005). Metabolomics applications of FT-ICR mass spectrometry. Mass Spectrometry Review,24, 223–231.
    • (2005) Mass Spectrometry Review , vol.24 , pp. 223-231
    • Brown, S.C.1    Kruppa, G.2    Dasseux, J.L.3
  • 6
    • 84906257398 scopus 로고    scopus 로고
    • Computational analyses of spectral trees from electrospray multi-stage mass spectrometry to aid metabolite identification
    • PID: 24958264
    • Cao, M., Fraser, K., & Rasmussen, S. (2013). Computational analyses of spectral trees from electrospray multi-stage mass spectrometry to aid metabolite identification. Metabolites,3, 1036–1050.
    • (2013) Metabolites , vol.3 , pp. 1036-1050
    • Cao, M.1    Fraser, K.2    Rasmussen, S.3
  • 7
    • 79953847091 scopus 로고    scopus 로고
    • Carotenogenesis Up-regulation in Scenedesmus sp. using a targeted metabolomics approach by liquid chromatography - high resolution mass spectrometry
    • COI: 1:CAS:528:DC%2BC3MXivFyjtb4%3D, PID: 21391679
    • Chu, F. L., Pirastru, L., Popovic, R., & Sleno, L. (2011). Carotenogenesis Up-regulation in Scenedesmus sp. using a targeted metabolomics approach by liquid chromatography - high resolution mass spectrometry. Journal of Agricultural and Food Chemistry,59, 3004–3013.
    • (2011) Journal of Agricultural and Food Chemistry , vol.59 , pp. 3004-3013
    • Chu, F.L.1    Pirastru, L.2    Popovic, R.3    Sleno, L.4
  • 9
    • 78049505292 scopus 로고    scopus 로고
    • Collision cross-section determination and tandem mass spectrometric analysis of isomeric carotenoids using electrospray ion mobility time-of-flight mass spectrometry
    • COI: 1:CAS:528:DC%2BC3cXht1KhsbjO, PID: 20939506
    • Dong, L., Shion, H., Davis, R. G., Terry-Penak, B., Castro-Perez, J., & van Breemen, R. B. (2010). Collision cross-section determination and tandem mass spectrometric analysis of isomeric carotenoids using electrospray ion mobility time-of-flight mass spectrometry. Analytical Chemistry,82, 9014–9021.
    • (2010) Analytical Chemistry , vol.82 , pp. 9014-9021
    • Dong, L.1    Shion, H.2    Davis, R.G.3    Terry-Penak, B.4    Castro-Perez, J.5    van Breemen, R.B.6
  • 10
    • 84875147820 scopus 로고    scopus 로고
    • Detection and characterization of ticlopidine conjugates in rat bile using high-resolution mass spectrometry: Applications of various data acquisition and processing tools
    • COI: 1:CAS:528:DC%2BC3sXktFajuro%3D, PID: 23494800
    • Du, F., Ruan, Q., Zhu, M., & Xing, J. (2013). Detection and characterization of ticlopidine conjugates in rat bile using high-resolution mass spectrometry: Applications of various data acquisition and processing tools. Journal of Mass Spectrometry,48, 413–422.
    • (2013) Journal of Mass Spectrometry , vol.48 , pp. 413-422
    • Du, F.1    Ruan, Q.2    Zhu, M.3    Xing, J.4
  • 11
    • 18844406001 scopus 로고    scopus 로고
    • Measuring the metabolome: Current analytical technologies
    • COI: 1:CAS:528:DC%2BD2MXjsFOnurw%3D, PID: 15852128
    • Dunn, W. B., Bailey, N. J. C., & Johnson, H. E. (2005). Measuring the metabolome: Current analytical technologies. Analyst,130, 606–625.
    • (2005) Analyst , vol.130 , pp. 606-625
    • Dunn, W.B.1    Bailey, N.J.C.2    Johnson, H.E.3
  • 13
    • 70349775820 scopus 로고    scopus 로고
    • Spectral accuracy of molecular ions in an ltq/orbitrap mass spectrometer and implications for elemental composition determination
    • COI: 1:CAS:528:DC%2BD1MXht1ylsb%2FF, PID: 19716315
    • Erve, J. C. L., Gu, M., Wang, Y., DeMaio, W., & Talaat, R. E. (2009). Spectral accuracy of molecular ions in an ltq/orbitrap mass spectrometer and implications for elemental composition determination. Journal of the American Society for Mass Spectrometry,20, 2058–2069.
    • (2009) Journal of the American Society for Mass Spectrometry , vol.20 , pp. 2058-2069
    • Erve, J.C.L.1    Gu, M.2    Wang, Y.3    DeMaio, W.4    Talaat, R.E.5
  • 14
    • 77957990113 scopus 로고    scopus 로고
    • Proteomics on an Orbitrap benchtop mass spectrometer using all-ion fragmentation
    • COI: 1:CAS:528:DC%2BC3cXhtlegt7jJ, PID: 20610777
    • Geiger, T., Cox, J., & Mann, M. (2010). Proteomics on an Orbitrap benchtop mass spectrometer using all-ion fragmentation. Molecular and Cellular Proteomics,9(10), 2252–2261.
    • (2010) Molecular and Cellular Proteomics , vol.9 , Issue.10 , pp. 2252-2261
    • Geiger, T.1    Cox, J.2    Mann, M.3
  • 15
    • 84875154340 scopus 로고    scopus 로고
    • MetFusion: Integration of compound identification strategies
    • COI: 1:CAS:528:DC%2BC3sXktFWjsLo%3D, PID: 23494783
    • Gerlich, M., & Neumann, S. (2013). MetFusion: Integration of compound identification strategies. Journal of Mass Spectrometry,48, 291–298.
    • (2013) Journal of Mass Spectrometry , vol.48 , pp. 291-298
    • Gerlich, M.1    Neumann, S.2
  • 16
    • 84861860481 scopus 로고    scopus 로고
    • Targeted data extraction of the MS/MS spectra generated by data-independent acquisition: A new concept for consistent and accurate proteome analysis
    • 1–17
    • Gillet, L. C., Navarro, P., Tate, S., Rost, H., Selevsek, N., Reiter, L., et al. (2012). Targeted data extraction of the MS/MS spectra generated by data-independent acquisition: A new concept for consistent and accurate proteome analysis. Molecular & Cellular Proteomics,11(6), O111–016717. 1–17.
    • (2012) Molecular & Cellular Proteomics , vol.11 , Issue.6 , pp. 111-16717
    • Gillet, L.C.1    Navarro, P.2    Tate, S.3    Rost, H.4    Selevsek, N.5    Reiter, L.6    Bonner, R.7    Aebersold, R.8
  • 19
    • 0036907871 scopus 로고    scopus 로고
    • Utility of three types of mass spectrometers for determining elemental compositions of ions formed from chromatographically separated compounds
    • COI: 1:CAS:528:DC%2BD3sXhtVOitA%3D%3D, PID: 12478582
    • Grange, A., Genicola, F., & Sovocool, G. W. (2002). Utility of three types of mass spectrometers for determining elemental compositions of ions formed from chromatographically separated compounds. Rapid Communications in Mass Spectrometry,16, 2356–2369.
    • (2002) Rapid Communications in Mass Spectrometry , vol.16 , pp. 2356-2369
    • Grange, A.1    Genicola, F.2    Sovocool, G.W.3
  • 20
    • 31144473887 scopus 로고    scopus 로고
    • Determination of ion and neutral loss compositions and deconvolution of product ion mass spectra using an orthogonal acceleration time-of-flight mass spectrometer and an ion correlation program
    • COI: 1:CAS:528:DC%2BD28Xptlylsw%3D%3D, PID: 16331746
    • Grange, A. H., Zumwalt, M. C., & Sovocool, G. W. (2006). Determination of ion and neutral loss compositions and deconvolution of product ion mass spectra using an orthogonal acceleration time-of-flight mass spectrometer and an ion correlation program. Rapid Communications in Mass Spectrometry,20, 89–102.
    • (2006) Rapid Communications in Mass Spectrometry , vol.20 , pp. 89-102
    • Grange, A.H.1    Zumwalt, M.C.2    Sovocool, G.W.3
  • 23
    • 84875370606 scopus 로고    scopus 로고
    • Selective extraction of halogenated compounds from data measured by comprehensive multidimensional gas chromatography/high resolution time-of-flight mass spectrometry for non-target analysis of environmental and biological samples
    • COI: 1:CAS:528:DC%2BC3sXisVKjur8%3D, PID: 23415470
    • Hashimoto, S., Zushi, Y., Fushimi, A., Takazawa, Y., Tanabe, K., & Shibata, Y. (2013). Selective extraction of halogenated compounds from data measured by comprehensive multidimensional gas chromatography/high resolution time-of-flight mass spectrometry for non-target analysis of environmental and biological samples. Journal of Chromatography A,1282, 183–189.
    • (2013) Journal of Chromatography A , vol.1282 , pp. 183-189
    • Hashimoto, S.1    Zushi, Y.2    Fushimi, A.3    Takazawa, Y.4    Tanabe, K.5    Shibata, Y.6
  • 24
    • 36448939111 scopus 로고    scopus 로고
    • Method for lipidomic analysis: p53 expression modulation of sulfatide, ganglioside, and phospholipid composition of U87 MG glioblastoma cells
    • COI: 1:CAS:528:DC%2BD2sXhtFGisrjM, PID: 17929901
    • He, H., Conrad, C. A., Nilsson, C. L., Ji, Y., Schaub, T. M., Marshall, A. G., & Emmett, M. R. (2007). Method for lipidomic analysis: p53 expression modulation of sulfatide, ganglioside, and phospholipid composition of U87 MG glioblastoma cells. Analytical Chemistry,79(22), 8423–8430.
    • (2007) Analytical Chemistry , vol.79 , Issue.22 , pp. 8423-8430
    • He, H.1    Conrad, C.A.2    Nilsson, C.L.3    Ji, Y.4    Schaub, T.M.5    Marshall, A.G.6    Emmett, M.R.7
  • 25
    • 46749093781 scopus 로고    scopus 로고
    • Towards a universal product ion mass spectral library-reproducibility of product ion spectra across eleven different mass spectrometers
    • COI: 1:CAS:528:DC%2BD1cXotVygsrY%3D, PID: 18470872
    • Hopley, C., Bristow, T., Lubben, A., Simpson, A., Bull, E., Klagkou, K., et al. (2008). Towards a universal product ion mass spectral library-reproducibility of product ion spectra across eleven different mass spectrometers. Rapid Communications in Mass Spectrometry,22, 1779–1786.
    • (2008) Rapid Communications in Mass Spectrometry , vol.22 , pp. 1779-1786
    • Hopley, C.1    Bristow, T.2    Lubben, A.3    Simpson, A.4    Bull, E.5    Klagkou, K.6    Herniman, J.7    Langley, J.8
  • 27
    • 84893633670 scopus 로고    scopus 로고
    • X13CMS: Global tracking of isotopic labels in untargeted metabolomics
    • COI: 1:CAS:528:DC%2BC2cXktlWltQ%3D%3D
    • Huang, X., Chen, Y., Cho, K., Nikolskiy, I., Crawford, P. A., & Patti, G. J. (2014). X13CMS: Global tracking of isotopic labels in untargeted metabolomics. Analytical Biochemistry,86, 1632–1639.
    • (2014) Analytical Biochemistry , vol.86 , pp. 1632-1639
    • Huang, X.1    Chen, Y.2    Cho, K.3    Nikolskiy, I.4    Crawford, P.A.5    Patti, G.J.6
  • 28
    • 84900862294 scopus 로고    scopus 로고
    • New kids on the block: Novel informatics methods for natural product discovery
    • COI: 1:CAS:528:DC%2BC2cXotFekurk%3D
    • Hufsky, F., Scheubert, K., & Böcker, S. (2014). New kids on the block: Novel informatics methods for natural product discovery. Natural Products Reports,31, 807–817.
    • (2014) Natural Products Reports , vol.31 , pp. 807-817
    • Hufsky, F.1    Scheubert, K.2    Böcker, S.3
  • 29
    • 0035472251 scopus 로고    scopus 로고
    • Kendrick mass defect spectrum: A compact visual analysis for ultrahigh-resolution broadband mass spectra
    • COI: 1:CAS:528:DC%2BD3MXmtlWisbo%3D, PID: 11605846
    • Hughey, C. A., Hendrickson, C. L., Rodgers, R. P., Marshall, A. G., & Qian, K. (2001). Kendrick mass defect spectrum: A compact visual analysis for ultrahigh-resolution broadband mass spectra. Analytical Chemistry,73(19), 4676–4681.
    • (2001) Analytical Chemistry , vol.73 , Issue.19 , pp. 4676-4681
    • Hughey, C.A.1    Hendrickson, C.L.2    Rodgers, R.P.3    Marshall, A.G.4    Qian, K.5
  • 30
    • 84902141676 scopus 로고    scopus 로고
    • Comparison of the activation time effects and the internal energy distributions for the CID, PQD and HCD excitation modes
    • COI: 1:CAS:528:DC%2BC2cXpsValu7g%3D, PID: 24913402
    • Ichou, F., Schwarzenberg, A., Lesage, D., Alves, S., Junot, C., Machuron-Mandard, X., & Tabet, J. C. (2014). Comparison of the activation time effects and the internal energy distributions for the CID, PQD and HCD excitation modes. Journal of Mass Spectrometry,49(6), 498–508.
    • (2014) Journal of Mass Spectrometry , vol.49 , Issue.6 , pp. 498-508
    • Ichou, F.1    Schwarzenberg, A.2    Lesage, D.3    Alves, S.4    Junot, C.5    Machuron-Mandard, X.6    Tabet, J.C.7
  • 32
    • 84876153251 scopus 로고    scopus 로고
    • The use of mass defect plots for the identification of (novel) halogenated contaminants in the environment
    • COI: 1:CAS:528:DC%2BC3sXhsFKmtbs%3D
    • Jobst, K. J., Shen, L., Reiner, E. J., Taguchi, V. Y., Helm, P. A., McCrindle, R., & Backus, S. (2013). The use of mass defect plots for the identification of (novel) halogenated contaminants in the environment. Analytical Biochemistry,405, 3289–3297.
    • (2013) Analytical Biochemistry , vol.405 , pp. 3289-3297
    • Jobst, K.J.1    Shen, L.2    Reiner, E.J.3    Taguchi, V.Y.4    Helm, P.A.5    McCrindle, R.6    Backus, S.7
  • 33
    • 84908503823 scopus 로고    scopus 로고
    • High resolution mass spectrometry based techniques at the crossroads of metabolic pathways
    • COI: 1:CAS:528:DC%2BC2cXhs1yit7rM, PID: 24288070
    • Junot, C., Fenaille, F., Colsch, B., & Bécher, F. (2014). High resolution mass spectrometry based techniques at the crossroads of metabolic pathways. Mass Spectrometry Reviews,33(6), 471–500.
    • (2014) Mass Spectrometry Reviews , vol.33 , Issue.6 , pp. 471-500
    • Junot, C.1    Fenaille, F.2    Colsch, B.3    Bécher, F.4
  • 34
    • 77955790535 scopus 로고    scopus 로고
    • Fourier transform mass spectrometry for metabolome analysis
    • COI: 1:CAS:528:DC%2BC3cXhtVehs7nJ, PID: 20574587
    • Junot, C., Madalinski, G., Tabet, J. C., & Ezan, E. (2010). Fourier transform mass spectrometry for metabolome analysis. Analyst,135, 2203–2219.
    • (2010) Analyst , vol.135 , pp. 2203-2219
    • Junot, C.1    Madalinski, G.2    Tabet, J.C.3    Ezan, E.4
  • 35
    • 84864008587 scopus 로고    scopus 로고
    • In silico identification software (ISIS): A machine learning approach to tandem mass spectral identification of lipids
    • COI: 1:CAS:528:DC%2BC38XptF2htrY%3D, PID: 22592377
    • Kangas, L. J., Metz, T. O., Isaac, G., Schrom, B. T., Ginovska-Pangovska, B., Wang, L., et al. (2012). In silico identification software (ISIS): A machine learning approach to tandem mass spectral identification of lipids. Bioinformatics,28(13), 1705–1713.
    • (2012) Bioinformatics , vol.28 , Issue.13 , pp. 1705-1713
    • Kangas, L.J.1    Metz, T.O.2    Isaac, G.3    Schrom, B.T.4    Ginovska-Pangovska, B.5    Wang, L.6    Tan, L.7    Lewis, R.R.8    Miller, J.H.9
  • 36
    • 33644867564 scopus 로고    scopus 로고
    • MZmine: Toolbox for processing and visualization of mass spectrometry based molecular profile data
    • COI: 1:CAS:528:DC%2BD28XhvVeks7o%3D, PID: 16403790
    • Katajamaa, M., Miettinen, J., & Oresic, M. (2006). MZmine: Toolbox for processing and visualization of mass spectrometry based molecular profile data. Bioinformatics,22(5), 634–636.
    • (2006) Bioinformatics , vol.22 , Issue.5 , pp. 634-636
    • Katajamaa, M.1    Miettinen, J.2    Oresic, M.3
  • 37
    • 34347405493 scopus 로고    scopus 로고
    • Data processing for mass spectrometry-based metabolomics
    • COI: 1:CAS:528:DC%2BD2sXnsFylsb8%3D, PID: 17466315
    • Katajamaa, M., & Oresic, M. (2007). Data processing for mass spectrometry-based metabolomics. Journal of Chromatography A,1158, 318–328.
    • (2007) Journal of Chromatography A , vol.1158 , pp. 318-328
    • Katajamaa, M.1    Oresic, M.2
  • 38
    • 0001261561 scopus 로고
    • 2 = 14.0000 for high resolution mass spectrometry of organic compounds
    • COI: 1:CAS:528:DyaF2cXisl2ksA%3D%3D
    • 2 = 14.0000 for high resolution mass spectrometry of organic compounds. Analytical Chemistry,35(13), 2146–2154.
    • (1963) Analytical Chemistry , vol.35 , Issue.13 , pp. 2146-2154
    • Kendrick, E.1
  • 39
    • 84913580305 scopus 로고    scopus 로고
    • ALLocator: An interactive web platform for the analysis of metabolomic LC-ESI-MS datasets, enabling semi-automated, user-revised compound annotation and mass isotopomer ratio analysis
    • PID: 25426929
    • Kessler, N., Walter, F., Persicke, M., Albaum, S. P., Kalinowski, J., Goesmann, A., et al. (2014). ALLocator: An interactive web platform for the analysis of metabolomic LC-ESI-MS datasets, enabling semi-automated, user-revised compound annotation and mass isotopomer ratio analysis. PLoS ONE,9(11), e113909.
    • (2014) PLoS ONE , vol.9 , Issue.11 , pp. 113909
    • Kessler, N.1    Walter, F.2    Persicke, M.3    Albaum, S.P.4    Kalinowski, J.5    Goesmann, A.6    Niehaus, K.7    Nattkemper, T.W.8
  • 40
    • 0142104156 scopus 로고    scopus 로고
    • Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the Van Krevelen diagram
    • COI: 1:CAS:528:DC%2BD3sXnt1OhsrY%3D, PID: 14710810
    • Kim, S., Kramer, R. W., & Hatcher, P. G. (2003). Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the Van Krevelen diagram. Analytical Chemistry,75, 5336–5344.
    • (2003) Analytical Chemistry , vol.75 , pp. 5336-5344
    • Kim, S.1    Kramer, R.W.2    Hatcher, P.G.3
  • 41
    • 33646754900 scopus 로고    scopus 로고
    • Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm
    • PID: 16646969
    • Kind, T., & Fiehn, O. (2006). Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm. BMC Bioinformatics,7, 234–244.
    • (2006) BMC Bioinformatics , vol.7 , pp. 234-244
    • Kind, T.1    Fiehn, O.2
  • 42
    • 34247163207 scopus 로고    scopus 로고
    • Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
    • PID: 17389044
    • Kind, T., & Fiehn, O. (2007). Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinformatics,8, 105–125.
    • (2007) BMC Bioinformatics , vol.8 , pp. 105-125
    • Kind, T.1    Fiehn, O.2
  • 43
    • 78650737804 scopus 로고    scopus 로고
    • Advances in structure elucidation of small molecules using mass spectrometry
    • PID: 21289855
    • Kind, T., & Fiehn, O. (2010). Advances in structure elucidation of small molecules using mass spectrometry. Bioanalytical reviews,2, 23–60.
    • (2010) Bioanalytical reviews , vol.2 , pp. 23-60
    • Kind, T.1    Fiehn, O.2
  • 44
    • 84881476562 scopus 로고    scopus 로고
    • LipidBlast in silico tandem mass spectrometry database for lipid identification
    • COI: 1:CAS:528:DC%2BC3sXhtVaktLrF, PID: 23817071
    • Kind, T., Liu, K. H., Lee, D. Y., DeFelice, B., Meissen, J. K., & Fiehn, O. (2013). LipidBlast in silico tandem mass spectrometry database for lipid identification. Nature Methods,10(8), 755–758.
    • (2013) Nature Methods , vol.10 , Issue.8 , pp. 755-758
    • Kind, T.1    Liu, K.H.2    Lee, D.Y.3    DeFelice, B.4    Meissen, J.K.5    Fiehn, O.6
  • 45
    • 67649785231 scopus 로고    scopus 로고
    • How large is the metabolome? A critical analysis of data exchange practices in chemistry
    • Kind, T., Scholz, M., & Fiehn, O. (2009). How large is the metabolome? A critical analysis of data exchange practices in chemistry. PlosOne,4(5), e5440.
    • (2009) PlosOne , vol.4 , Issue.5 , pp. 5440
    • Kind, T.1    Scholz, M.2    Fiehn, O.3
  • 46
    • 33847216556 scopus 로고    scopus 로고
    • Fundamentals of molecular formula assignment to ultrahigh resolution mass data of natural organic matter
    • COI: 1:CAS:528:DC%2BD2sXjtVahtg%3D%3D, PID: 17297983
    • Koch, B. P., Dittmar, T., Witt, M., & Kattner, G. (2007). Fundamentals of molecular formula assignment to ultrahigh resolution mass data of natural organic matter. Analytical Chemistry,79, 1758–1763.
    • (2007) Analytical Chemistry , vol.79 , pp. 1758-1763
    • Koch, B.P.1    Dittmar, T.2    Witt, M.3    Kattner, G.4
  • 49
    • 3042763199 scopus 로고    scopus 로고
    • Identification of black carbon derived structures in a volcanic ash soil humic acid by Fourier transform ion cyclotron resonance mass spectrometry
    • COI: 1:CAS:528:DC%2BD2cXjslOiuro%3D, PID: 15260339
    • Kramer, R. W., Kujawinski, E. B., & Hatcher, P. G. (2004). Identification of black carbon derived structures in a volcanic ash soil humic acid by Fourier transform ion cyclotron resonance mass spectrometry. Environmental Science and Technology,38(12), 3387–3395.
    • (2004) Environmental Science and Technology , vol.38 , Issue.12 , pp. 3387-3395
    • Kramer, R.W.1    Kujawinski, E.B.2    Hatcher, P.G.3
  • 50
    • 84855402302 scopus 로고    scopus 로고
    • CAMERA: An integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets
    • COI: 1:CAS:528:DC%2BC3MXhsFansLvL, PID: 22111785
    • Kuhl, C., Tautenhahn, R., Böttcher, C., Larson, T. R., & Neumann, S. (2012). CAMERA: An integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry,84(1), 283–289.
    • (2012) Analytical Chemistry , vol.84 , Issue.1 , pp. 283-289
    • Kuhl, C.1    Tautenhahn, R.2    Böttcher, C.3    Larson, T.R.4    Neumann, S.5
  • 52
    • 77951262163 scopus 로고    scopus 로고
    • Improved detection of reactive metabolites with a bromine-containing glutathione analog using mass defect and isotope pattern matching
    • COI: 1:CAS:528:DC%2BC3cXkslOgs70%3D, PID: 20391594
    • LeBlanc, A., Shiao, T. C., Roy, R., & Sleno, L. (2010). Improved detection of reactive metabolites with a bromine-containing glutathione analog using mass defect and isotope pattern matching. Rapid Communications in Mass Spectrometry,24, 1241–1250.
    • (2010) Rapid Communications in Mass Spectrometry , vol.24 , pp. 1241-1250
    • LeBlanc, A.1    Shiao, T.C.2    Roy, R.3    Sleno, L.4
  • 54
    • 70349974706 scopus 로고    scopus 로고
    • Unraveling different chemical fingerprints between a champagne wine and its aerosols
    • COI: 1:CAS:528:DC%2BD1MXht1OgsrfL, PID: 19805335
    • Liger-Belair, G., Cilindre, C., Gougeon, R. D., Lucio, M., Gebefügi, I., Jeandet, P., & Schmitt-Kopplin, P. (2009). Unraveling different chemical fingerprints between a champagne wine and its aerosols. PNAS,106(39), 16545–16549.
    • (2009) PNAS , vol.106 , Issue.39 , pp. 16545-16549
    • Liger-Belair, G.1    Cilindre, C.2    Gougeon, R.D.3    Lucio, M.4    Gebefügi, I.5    Jeandet, P.6    Schmitt-Kopplin, P.7
  • 55
    • 65249132985 scopus 로고    scopus 로고
    • MetAlign: Interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing
    • COI: 1:CAS:528:DC%2BD1MXjsVKktbo%3D, PID: 19301908
    • Lommen, A. (2009). MetAlign: Interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing. Analytical Chemistry,81(8), 3079–3086.
    • (2009) Analytical Chemistry , vol.81 , Issue.8 , pp. 3079-3086
    • Lommen, A.1
  • 56
    • 84924936057 scopus 로고    scopus 로고
    • Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS
    • PID: 24952251
    • López, S. H., Ulaszewska, M. M., Hernando, M. D., Bueno, M. J., Gómez, M. J., & Fernández-Alba, A. R. (2014). Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS. Environmental Science and Pollution Research International,21, 12583–12604.
    • (2014) Environmental Science and Pollution Research International , vol.21 , pp. 12583-12604
    • López, S.H.1    Ulaszewska, M.M.2    Hernando, M.D.3    Bueno, M.J.4    Gómez, M.J.5    Fernández-Alba, A.R.6
  • 57
    • 42949111593 scopus 로고    scopus 로고
    • Direct introduction of biological samples into a LTQ-Orbitrap hybrid mass spectrometer as a tool for fast metabolome analysis
    • COI: 1:CAS:528:DC%2BD1cXjsVGnsrk%3D, PID: 18351782
    • Madalinski, G., Godat, E., Alves, S., Lesage, D., Genin, E., Levi, P., et al. (2008). Direct introduction of biological samples into a LTQ-Orbitrap hybrid mass spectrometer as a tool for fast metabolome analysis. Analytical Chemistry,80(9), 3291–3303.
    • (2008) Analytical Chemistry , vol.80 , Issue.9 , pp. 3291-3303
    • Madalinski, G.1    Godat, E.2    Alves, S.3    Lesage, D.4    Genin, E.5    Levi, P.6    Labarre, J.7    Tabet, J.C.8    Ezan, E.9    Junot, C.10
  • 58
    • 33745264884 scopus 로고    scopus 로고
    • Dynamic range of mass accuracy in LTQ Orbitrap hybrid mass spectrometer
    • COI: 1:CAS:528:DC%2BD28XmsVyjtbw%3D, PID: 16750636
    • Makarov, A., Denisov, E., Lange, O., & Horning, S. (2006). Dynamic range of mass accuracy in LTQ Orbitrap hybrid mass spectrometer. Journal of the American Society for Mass Spectrometry,17(7), 977–982.
    • (2006) Journal of the American Society for Mass Spectrometry , vol.17 , Issue.7 , pp. 977-982
    • Makarov, A.1    Denisov, E.2    Lange, O.3    Horning, S.4
  • 59
    • 70449094032 scopus 로고    scopus 로고
    • Quadrupole ion traps
    • COI: 1:STN:280:DC%2BD1Mjislektw%3D%3D, PID: 19492348
    • March Raymond, E. (2009). Quadrupole ion traps. Mass Spectrometry Reviews,28(6), 961–989.
    • (2009) Mass Spectrometry Reviews , vol.28 , Issue.6 , pp. 961-989
    • March Raymond, E.1
  • 60
    • 0031623267 scopus 로고    scopus 로고
    • Fourier transform ion cyclotron mass spectrometry: A primer
    • COI: 1:CAS:528:DyaK1cXmsFantbk%3D, PID: 9768511
    • Marshall, A. G., Hendrickson, C. L., & Jackson, G. S. (1998). Fourier transform ion cyclotron mass spectrometry: A primer. Mass Spectrometry Reviews,17(1), 1–35.
    • (1998) Mass Spectrometry Reviews , vol.17 , Issue.1 , pp. 1-35
    • Marshall, A.G.1    Hendrickson, C.L.2    Jackson, G.S.3
  • 61
    • 1642494964 scopus 로고    scopus 로고
    • Petroleomics: The next grand challenge for chemical analysis
    • COI: 1:CAS:528:DC%2BD3sXpsFaqs7Y%3D, PID: 14730994
    • Marshall, A. G., & Rodgers, R. P. (2004). Petroleomics: The next grand challenge for chemical analysis. Accounts of Chemical Research,37(1), 53–59.
    • (2004) Accounts of Chemical Research , vol.37 , Issue.1 , pp. 53-59
    • Marshall, A.G.1    Rodgers, R.P.2
  • 62
    • 77954184244 scopus 로고    scopus 로고
    • A strategy for the determination of the elemental composition by Fourier transform ion cyclotron resonance mass spectrometry based on isotopic peak ratios
    • COI: 1:CAS:528:DC%2BC3cXmvF2rurk%3D, PID: 20521766
    • Miura, D., Tsuji, Y., Takahashi, K., Wariishi, H., & Saito, K. (2010). A strategy for the determination of the elemental composition by Fourier transform ion cyclotron resonance mass spectrometry based on isotopic peak ratios. Analytical Chemistry,82, 5887–5891.
    • (2010) Analytical Chemistry , vol.82 , pp. 5887-5891
    • Miura, D.1    Tsuji, Y.2    Takahashi, K.3    Wariishi, H.4    Saito, K.5
  • 63
    • 78650173423 scopus 로고    scopus 로고
    • Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules
    • COI: 1:CAS:528:DC%2BC3cXht1KnsrbN, PID: 20936272
    • Neumann, S., & Böcker, S. (2010). Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules. Analytical and Bioanalytical Chemistry,398, 2779–2788.
    • (2010) Analytical and Bioanalytical Chemistry , vol.398 , pp. 2779-2788
    • Neumann, S.1    Böcker, S.2
  • 65
    • 77950627695 scopus 로고    scopus 로고
    • Application of Fourier-transform ion cyclotron resonance mass spectrometry to metabolic profiling and metabolite identification
    • COI: 1:CAS:528:DC%2BC3cXjslSjtb8%3D, PID: 20171870
    • Ohta, D., Kanaya, S., & Suzuki, H. (2010). Application of Fourier-transform ion cyclotron resonance mass spectrometry to metabolic profiling and metabolite identification. Current Opinion in Biotechnology,21, 35–44.
    • (2010) Current Opinion in Biotechnology , vol.21 , pp. 35-44
    • Ohta, D.1    Kanaya, S.2    Suzuki, H.3
  • 66
    • 0032168794 scopus 로고    scopus 로고
    • Systematic functional analysis of the yeast genome
    • COI: 1:CAS:528:DyaK1cXls1Onsbc%3D, PID: 9744112
    • Oliver, S. G., Winson, M. K., Kell, D. B., & Baganz, F. (1998). Systematic functional analysis of the yeast genome. Trends in Biotechnology,16, 373–378.
    • (1998) Trends in Biotechnology , vol.16 , pp. 373-378
    • Oliver, S.G.1    Winson, M.K.2    Kell, D.B.3    Baganz, F.4
  • 68
    • 0024730573 scopus 로고
    • Biosynthesis of estradiol-17beta fatty acyl esters by microsomes derived from bovine liver and adrenals
    • COI: 1:CAS:528:DyaL1MXmt1Gmsrk%3D, PID: 2779237
    • Paris, A., & Rao, D. (1989). Biosynthesis of estradiol-17beta fatty acyl esters by microsomes derived from bovine liver and adrenals. Journal of Steroid Biochemistry,33(3), 465–472.
    • (1989) Journal of Steroid Biochemistry , vol.33 , Issue.3 , pp. 465-472
    • Paris, A.1    Rao, D.2
  • 69
    • 84875787706 scopus 로고    scopus 로고
    • Automated pipeline for de novo metabolite Identification using mass-spectrometry-based metabolomics
    • COI: 1:CAS:528:DC%2BC3sXhslalsLw%3D, PID: 23368721
    • Peironcely, J. E., Rojas-Cherto, M., Tas, A., Vreeken, R., Reijmers, T., Coulier, L., & Hankemeier, T. (2013). Automated pipeline for de novo metabolite Identification using mass-spectrometry-based metabolomics. Analytical Chemistry,85, 3576–3583.
    • (2013) Analytical Chemistry , vol.85 , pp. 3576-3583
    • Peironcely, J.E.1    Rojas-Cherto, M.2    Tas, A.3    Vreeken, R.4    Reijmers, T.5    Coulier, L.6    Hankemeier, T.7
  • 70
    • 33344464424 scopus 로고    scopus 로고
    • Application of a linear ion trap/orbitrap mass spectrometer in metabolite characterization studies: Examination of the Human Liver Microsomal Metabolism of the non-tricyclic anti-depressant nefazodone using data-dependent accurate mass measurements
    • COI: 1:CAS:528:DC%2BD28XhvFOjt7o%3D, PID: 16442304
    • Peterman, S. M., Duczak, N., Kalgutkar, A. S., Lame, M. E., & Soglia, J. R. (2006). Application of a linear ion trap/orbitrap mass spectrometer in metabolite characterization studies: Examination of the Human Liver Microsomal Metabolism of the non-tricyclic anti-depressant nefazodone using data-dependent accurate mass measurements. Journal of the American Society for Mass Spectrometry,17, 363–375.
    • (2006) Journal of the American Society for Mass Spectrometry , vol.17 , pp. 363-375
    • Peterman, S.M.1    Duczak, N.2    Kalgutkar, A.S.3    Lame, M.E.4    Soglia, J.R.5
  • 71
    • 84910663296 scopus 로고    scopus 로고
    • Development of a GC/Quadrupole-Orbitrap mass spectrometer, part II: New approaches for discovery metabolomics
    • COI: 1:CAS:528:DC%2BC2cXhsVekt7vF, PID: 25166283
    • Peterson, A. C., Balloon, A. J., Westphall, M. S., & Coon, J. J. (2014). Development of a GC/Quadrupole-Orbitrap mass spectrometer, part II: New approaches for discovery metabolomics. Analytical Chemistry,86(20), 10044–10051.
    • (2014) Analytical Chemistry , vol.86 , Issue.20 , pp. 10044-10051
    • Peterson, A.C.1    Balloon, A.J.2    Westphall, M.S.3    Coon, J.J.4
  • 72
    • 65549128165 scopus 로고    scopus 로고
    • The renaissance of high-energy CID for structural elucidation of complex lipids: MALDI-TOF/RTOF-MS of alkali cationized triacylglycerols
    • COI: 1:CAS:528:DC%2BD1MXmtVehurk%3D, PID: 19251438
    • Pittenauer, E., & Allmaier, G. (2009). The renaissance of high-energy CID for structural elucidation of complex lipids: MALDI-TOF/RTOF-MS of alkali cationized triacylglycerols. Journal of the American Society for Mass Spectrometry,20(6), 1037–1047.
    • (2009) Journal of the American Society for Mass Spectrometry , vol.20 , Issue.6 , pp. 1037-1047
    • Pittenauer, E.1    Allmaier, G.2
  • 73
    • 77954772536 scopus 로고    scopus 로고
    • MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data
    • PID: 20650010
    • Pluskal, T., Castillo, S., Villar-Briones, A., & Oresic, M. (2010). MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data. BMC Bioinformatics,11, 395–406.
    • (2010) BMC Bioinformatics , vol.11 , pp. 395-406
    • Pluskal, T.1    Castillo, S.2    Villar-Briones, A.3    Oresic, M.4
  • 75
    • 0345310074 scopus 로고    scopus 로고
    • Metabolism and excretion of a new antianxiety drug candidate, CP-93,393, in cynomolgus monkeys. Identification of the novel pyrimidine ring cleaved metabolites
    • COI: 1:CAS:528:DyaK2sXotVymtL4%3D, PID: 9394030
    • Prakash, C., & Cui, D. (1997). Metabolism and excretion of a new antianxiety drug candidate, CP-93,393, in cynomolgus monkeys. Identification of the novel pyrimidine ring cleaved metabolites. Drug Metabolism and Disposition,25, 1395–1406.
    • (1997) Drug Metabolism and Disposition , vol.25 , pp. 1395-1406
    • Prakash, C.1    Cui, D.2
  • 76
    • 34248582576 scopus 로고    scopus 로고
    • Analytical strategies for identifying drug metabolites
    • COI: 1:CAS:528:DC%2BD2sXlvFCgu7Y%3D, PID: 17405144
    • Prakash, C., Shaffer, C. L., & Nedderman, A. (2007). Analytical strategies for identifying drug metabolites. Mass Spectrometry Reviews,26(3), 340–369.
    • (2007) Mass Spectrometry Reviews , vol.26 , Issue.3 , pp. 340-369
    • Prakash, C.1    Shaffer, C.L.2    Nedderman, A.3
  • 78
    • 0034189918 scopus 로고    scopus 로고
    • Investigation of the in vitro metabolism of 17ß-estradiol by LC-MS/MS using ESI and APCI
    • COI: 1:CAS:528:DC%2BD3cXnslGku7o%3D
    • Rathahao, E., Hillenweck, A., Paris, A., & Debrauwer, L. (2000). Investigation of the in vitro metabolism of 17ß-estradiol by LC-MS/MS using ESI and APCI. Analusis,28(4), 273–279.
    • (2000) Analusis , vol.28 , Issue.4 , pp. 273-279
    • Rathahao, E.1    Hillenweck, A.2    Paris, A.3    Debrauwer, L.4
  • 79
    • 0442276571 scopus 로고    scopus 로고
    • Liquid chromatography coupled to negative electrospray/ion trap mass spectrometry for identification of isomeric glutathione conjugates of catechol estrogens
    • COI: 1:CAS:528:DC%2BD2cXhtVCqsLc%3D
    • Rathahao, E., Page, A., Jouanin, I., Paris, A., & Debrauwer, L. (2004). Liquid chromatography coupled to negative electrospray/ion trap mass spectrometry for identification of isomeric glutathione conjugates of catechol estrogens. International Journal of Mass Spectrometry,231, 119–129.
    • (2004) International Journal of Mass Spectrometry , vol.231 , pp. 119-129
    • Rathahao, E.1    Page, A.2    Jouanin, I.3    Paris, A.4    Debrauwer, L.5
  • 80
    • 84947434833 scopus 로고    scopus 로고
    • Identification of xenobiotic metabolites from biological fluids using flow injection analysis high-resolution mass spectrometry and post-acquisition data filtering
    • COI: 1:CAS:528:DC%2BC2cXhvVyrtL3K, PID: 25380493
    • Rathahao-Paris, E., Paris, A., Bursztyka, J., Jaeg, J. P., Cravedi, J. P., & Debrauwer, L. (2014). Identification of xenobiotic metabolites from biological fluids using flow injection analysis high-resolution mass spectrometry and post-acquisition data filtering. Rapid Communications in Mass Spectrometry,28(24), 2713–2722.
    • (2014) Rapid Communications in Mass Spectrometry , vol.28 , Issue.24 , pp. 2713-2722
    • Rathahao-Paris, E.1    Paris, A.2    Bursztyka, J.3    Jaeg, J.P.4    Cravedi, J.P.5    Debrauwer, L.6
  • 81
    • 84900534206 scopus 로고    scopus 로고
    • Using biomarkers in wastewater to monitor community drug use: A conceptual approach for dealing with new psychoactive substances
    • COI: 1:CAS:528:DC%2BC2cXotlWluw%3D%3D, PID: 24412561
    • Reid, M. J., Baz-Lomba, J. A., Ryu, Y., & Thomas, K. V. (2014). Using biomarkers in wastewater to monitor community drug use: A conceptual approach for dealing with new psychoactive substances. Science of the Total Environment,487, 651–658.
    • (2014) Science of the Total Environment , vol.487 , pp. 651-658
    • Reid, M.J.1    Baz-Lomba, J.A.2    Ryu, Y.3    Thomas, K.V.4
  • 82
    • 84879199446 scopus 로고    scopus 로고
    • Automatic chemical structure annotation of an LC-MSn based metabolic profile from green tea
    • COI: 1:CAS:528:DC%2BC3sXnsVKksbg%3D, PID: 23662787
    • Ridder, L., van der Hooft, J. J. J., Verhoeven, V., de Vos, R. C., Bino, R. J., & Vervoort, J. (2013). Automatic chemical structure annotation of an LC-MSn based metabolic profile from green tea. Analytical Chemistry,85, 6033–6040.
    • (2013) Analytical Chemistry , vol.85 , pp. 6033-6040
    • Ridder, L.1    van der Hooft, J.J.J.2    Verhoeven, V.3    de Vos, R.C.4    Bino, R.J.5    Vervoort, J.6
  • 83
    • 84901267802 scopus 로고    scopus 로고
    • In silico prediction and automatic LC-MS(n) annotation of green tea metabolites in urine
    • COI: 1:CAS:528:DC%2BC2cXmtVOhsbs%3D, PID: 24779709
    • Ridder, L., van der Hooft, J. J., Verhoeven, S., de Vos, R. C., Vervoort, J., & Bino, R. J. (2014). In silico prediction and automatic LC-MS(n) annotation of green tea metabolites in urine. Analytical Chemistry,86(10), 4767–4774.
    • (2014) Analytical Chemistry , vol.86 , Issue.10 , pp. 4767-4774
    • Ridder, L.1    van der Hooft, J.J.2    Verhoeven, S.3    de Vos, R.C.4    Vervoort, J.5    Bino, R.J.6
  • 84
    • 84864632392 scopus 로고    scopus 로고
    • Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-orbitrap mass spectrometer
    • COI: 1:CAS:528:DC%2BC38Xps1Gjs7g%3D, PID: 22770225
    • Roux, A., Xu, Y., Heilier, J. F., Olivier, M. F., Ezan, E., Tabet, J. C., & Junot, C. (2012). Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-orbitrap mass spectrometer. Analytical Chemistry,84(15), 6429–6437.
    • (2012) Analytical Chemistry , vol.84 , Issue.15 , pp. 6429-6437
    • Roux, A.1    Xu, Y.2    Heilier, J.F.3    Olivier, M.F.4    Ezan, E.5    Tabet, J.C.6    Junot, C.7
  • 87
    • 79953267955 scopus 로고    scopus 로고
    • PeakML/mzMatch: A file format, java library, R library, and tool-chain for mass spectrometry data analysis
    • COI: 1:CAS:528:DC%2BC3MXjtVKisrk%3D, PID: 21401061
    • Scheltema, R. A., Jankevics, A., Jansen, R. C., Swertz, M. A., & Breitling, R. (2011). PeakML/mzMatch: A file format, java library, R library, and tool-chain for mass spectrometry data analysis. Analytical Chemistry,83(7), 2786–2793.
    • (2011) Analytical Chemistry , vol.83 , Issue.7 , pp. 2786-2793
    • Scheltema, R.A.1    Jankevics, A.2    Jansen, R.C.3    Swertz, M.A.4    Breitling, R.5
  • 88
    • 84877343392 scopus 로고    scopus 로고
    • Computational mass spectrometry for small molecules
    • Scheubert, K., Hufsky, F., & Böcker, S. (2013). Computational mass spectrometry for small molecules. Journal of Cheminformatics,5(1), 1–24.
    • (2013) Journal of Cheminformatics , vol.5 , Issue.1 , pp. 1-24
    • Scheubert, K.1    Hufsky, F.2    Böcker, S.3
  • 89
    • 84877808163 scopus 로고    scopus 로고
    • Identification tree based on fragmentation rules for structure elucidation of organophosphorus esters by electrospray mass spectrometry
    • COI: 1:CAS:528:DC%2BC3sXnsFGntbg%3D, PID: 23674282
    • Schwarzenberg, A., Ichou, F., Cole, R. B., Machuron-Mandard, X., Junot, C., Lesage, D., & Tabet, J. C. (2013). Identification tree based on fragmentation rules for structure elucidation of organophosphorus esters by electrospray mass spectrometry. Journal of Mass Spectrometry,48(5), 576–586.
    • (2013) Journal of Mass Spectrometry , vol.48 , Issue.5 , pp. 576-586
    • Schwarzenberg, A.1    Ichou, F.2    Cole, R.B.3    Machuron-Mandard, X.4    Junot, C.5    Lesage, D.6    Tabet, J.C.7
  • 90
    • 85016485767 scopus 로고    scopus 로고
    • CASMI: And the winner is…
    • COI: 1:CAS:528:DC%2BC3sXhtV2qu73O, PID: 24957999
    • Schymanski, E. L., & Neumann, S. (2013). CASMI: And the winner is…. Metabolites,3, 412–439.
    • (2013) Metabolites , vol.3 , pp. 412-439
    • Schymanski, E.L.1    Neumann, S.2
  • 93
    • 34249310713 scopus 로고    scopus 로고
    • The application of electrospray ionization coupled to ultrahigh resolution mass spectrometry for the molecular characterization of natural organic matter
    • COI: 1:CAS:528:DC%2BD2sXmtVWrt7s%3D, PID: 17474116
    • Sleighter, R. L., & Hatcher, P. G. (2007). The application of electrospray ionization coupled to ultrahigh resolution mass spectrometry for the molecular characterization of natural organic matter. Journal of Mass Spectrometry,42, 559–574.
    • (2007) Journal of Mass Spectrometry , vol.42 , pp. 559-574
    • Sleighter, R.L.1    Hatcher, P.G.2
  • 94
    • 84857494184 scopus 로고    scopus 로고
    • The use of mass defect in modern mass spectrometry
    • COI: 1:CAS:528:DC%2BC38XivVeqtbo%3D, PID: 22359333
    • Sleno, L. (2012). The use of mass defect in modern mass spectrometry. Journal of Mass Spectrometry,47, 226–236.
    • (2012) Journal of Mass Spectrometry , vol.47 , pp. 226-236
    • Sleno, L.1
  • 96
    • 32444446805 scopus 로고    scopus 로고
    • XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification
    • COI: 1:CAS:528:DC%2BD28XitVyqtA%3D%3D, PID: 16448051
    • Smith, C. A., Want, E. J., O’Maille, G., Abagyan, R., & Siuzdak, G. (2006). XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Analytical Chemistry,78(3), 779–787.
    • (2006) Analytical Chemistry , vol.78 , Issue.3 , pp. 779-787
    • Smith, C.A.1    Want, E.J.2    O’Maille, G.3    Abagyan, R.4    Siuzdak, G.5
  • 97
    • 33750990835 scopus 로고    scopus 로고
    • Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry
    • COI: 1:CAS:528:DC%2BD28Xht1ykt7rE, PID: 16931035
    • Stoll, N., Schmidt, E., & Thurow, K. (2006). Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry. Journal of the American Society for Mass Spectrometry,17, 1692–1699.
    • (2006) Journal of the American Society for Mass Spectrometry , vol.17 , pp. 1692-1699
    • Stoll, N.1    Schmidt, E.2    Thurow, K.3
  • 99
    • 77958162909 scopus 로고    scopus 로고
    • Dioxin analysis by gas chromatography-Fourier transform ion cyclotron resonance mass spectrometry (GC-FTICR-MS)
    • COI: 1:CAS:528:DC%2BC3cXhtleqt7vK, PID: 20727785
    • Taguchi, V. Y., Nieckarz, R. J., Clement, R. E., Krolik, S., & Williams, R. (2010). Dioxin analysis by gas chromatography-Fourier transform ion cyclotron resonance mass spectrometry (GC-FTICR-MS). Journal of the American Society for Mass Spectrometry,21, 1918–1921.
    • (2010) Journal of the American Society for Mass Spectrometry , vol.21 , pp. 1918-1921
    • Taguchi, V.Y.1    Nieckarz, R.J.2    Clement, R.E.3    Krolik, S.4    Williams, R.5
  • 100
    • 84861915827 scopus 로고    scopus 로고
    • XCMS Online: A web-based platform to process untargeted metabolomic data
    • COI: 1:CAS:528:DC%2BC38XmtFWjsb0%3D, PID: 22533540
    • Tautenhahn, R., Patti, G. J., Rinehart, D., & Siuzdak, G. (2012). XCMS Online: A web-based platform to process untargeted metabolomic data. Analytical Chemistry,84(11), 5035–5039.
    • (2012) Analytical Chemistry , vol.84 , Issue.11 , pp. 5035-5039
    • Tautenhahn, R.1    Patti, G.J.2    Rinehart, D.3    Siuzdak, G.4
  • 101
    • 77955982347 scopus 로고    scopus 로고
    • The isotopic mass defect: A tool for limiting molecular formulas by accurate mass
    • COI: 1:CAS:528:DC%2BC3cXjtFyntLk%3D, PID: 20229008
    • Thurman, E. M., & Ferrer, I. (2010). The isotopic mass defect: A tool for limiting molecular formulas by accurate mass. Analytical and Bioanalytical Chemistry,397, 2807–2816.
    • (2010) Analytical and Bioanalytical Chemistry , vol.397 , pp. 2807-2816
    • Thurman, E.M.1    Ferrer, I.2
  • 103
    • 84930182757 scopus 로고    scopus 로고
    • Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics
    • COI: 1:CAS:528:DC%2BC2MXmsF2gur4%3D, PID: 26213431
    • Vaniya, A., & Fiehn, O. (2015). Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics. Trends in Analytical Chemistry,69, 52–61.
    • (2015) Trends in Analytical Chemistry , vol.69 , pp. 52-61
    • Vaniya, A.1    Fiehn, O.2
  • 104
    • 84907885060 scopus 로고    scopus 로고
    • MIDAS: A database-searching algorithm for metabolite identification in metabolomics
    • COI: 1:CAS:528:DC%2BC2cXhsVWltbzJ, PID: 25157598
    • Wang, Y., Kora, G., Bowen, B. P., & Pan, C. (2014). MIDAS: A database-searching algorithm for metabolite identification in metabolomics. Analytical Chemistry,86(19), 9496–9503.
    • (2014) Analytical Chemistry , vol.86 , Issue.19 , pp. 9496-9503
    • Wang, Y.1    Kora, G.2    Bowen, B.P.3    Pan, C.4
  • 105
    • 79956129310 scopus 로고    scopus 로고
    • Characterization of isotopic abundance measurements in high resolution FT-ICR and orbitrap mass spectra for improved confidence of metabolite identification
    • COI: 1:CAS:528:DC%2BC3MXkvVCmurs%3D, PID: 21466230
    • Weber, R. J. M., Southam, A. D., Sommer, U., & Viant, M. R. (2011). Characterization of isotopic abundance measurements in high resolution FT-ICR and orbitrap mass spectra for improved confidence of metabolite identification. Analytical Chemistry,83, 3737–3743.
    • (2011) Analytical Chemistry , vol.83 , pp. 3737-3743
    • Weber, R.J.M.1    Southam, A.D.2    Sommer, U.3    Viant, M.R.4
  • 106
    • 78650524431 scopus 로고    scopus 로고
    • Interpretation of ESI(+)-MS-MS spectra—Towards the identification of “unknowns
    • COI: 1:CAS:528:DC%2BC3cXhs1aksrnN
    • Weissberg, A., & Dagan, S. (2011). Interpretation of ESI(+)-MS-MS spectra—Towards the identification of “unknowns”. International Journal of Mass Spectrometry,299(2–3), 158–168.
    • (2011) International Journal of Mass Spectrometry , vol.299 , Issue.2-3 , pp. 158-168
    • Weissberg, A.1    Dagan, S.2
  • 107
    • 46849103589 scopus 로고    scopus 로고
    • Mass spectrometry-based metabolomics: Accelerating the characterization of discriminating signals by combining statistical correlations and ultrahigh resolution
    • COI: 1:CAS:528:DC%2BD1cXms1ags7o%3D, PID: 18512947
    • Werner, E., Croixmarie, V., Umbdenstock, T., Ezan, E., Chaminade, P., Tabet, J. C., & Junot, C. (2008a). Mass spectrometry-based metabolomics: Accelerating the characterization of discriminating signals by combining statistical correlations and ultrahigh resolution. Analytical Chemistry,80(13), 4918–4932.
    • (2008) Analytical Chemistry , vol.80 , Issue.13 , pp. 4918-4932
    • Werner, E.1    Croixmarie, V.2    Umbdenstock, T.3    Ezan, E.4    Chaminade, P.5    Tabet, J.C.6    Junot, C.7
  • 108
    • 48749115768 scopus 로고    scopus 로고
    • Mass spectrometry for the identification of the discriminating signals from metabolomics: Current status and future trends
    • COI: 1:CAS:528:DC%2BD1cXps12isbg%3D
    • Werner, E., Heilier, J.-F., Ducruix, C., Ezan, E., Junot, C., & Tabet, J. C. (2008b). Mass spectrometry for the identification of the discriminating signals from metabolomics: Current status and future trends. Journal of Chromatography B,871, 143–163.
    • (2008) Journal of Chromatography B , vol.871 , pp. 143-163
    • Werner, E.1    Heilier, J.-F.2    Ducruix, C.3    Ezan, E.4    Junot, C.5    Tabet, J.C.6
  • 109
    • 80051682403 scopus 로고    scopus 로고
    • Advances in metabolite identification
    • COI: 1:CAS:528:DC%2BC3MXhtVSnsrzM, PID: 21827274
    • Wishart, D. S. (2011). Advances in metabolite identification. Bioanalysis,3(15), 1769–1782.
    • (2011) Bioanalysis , vol.3 , Issue.15 , pp. 1769-1782
    • Wishart, D.S.1
  • 113
    • 77952302069 scopus 로고    scopus 로고
    • In silico fragmentation for computer assisted identification of metabolite mass spectra
    • PID: 20307295
    • Wolf, S., Schmidt, S., Müller-Hannemann, M., & Neumann, S. (2010). In silico fragmentation for computer assisted identification of metabolite mass spectra. BMC Bioinformatics,11, 148–160.
    • (2010) BMC Bioinformatics , vol.11 , pp. 148-160
    • Wolf, S.1    Schmidt, S.2    Müller-Hannemann, M.3    Neumann, S.4
  • 114
    • 2342630578 scopus 로고    scopus 로고
    • Two- and three-dimensional van Krevelen diagrams: A graphical analysis complementary to the kendrick mass plot for sorting elemental compositions of complex organic mixtures based on ultrahigh-resolution broadband Fourier transform ion cyclotron resonance mass measurements
    • COI: 1:CAS:528:DC%2BD2cXisVyisr0%3D, PID: 15117191
    • Wu, Z., Rodgers, R. P., & Marshall, A. G. (2004). Two- and three-dimensional van Krevelen diagrams: A graphical analysis complementary to the kendrick mass plot for sorting elemental compositions of complex organic mixtures based on ultrahigh-resolution broadband Fourier transform ion cyclotron resonance mass measurements. Analytical Chemistry,76, 2511–2516.
    • (2004) Analytical Chemistry , vol.76 , pp. 2511-2516
    • Wu, Z.1    Rodgers, R.P.2    Marshall, A.G.3
  • 115
    • 67849106535 scopus 로고    scopus 로고
    • MetaboAnalyst: A web server for metabolomic data analysis and interpretation
    • COI: 1:CAS:528:DC%2BD1MXosFSkt7c%3D, PID: 19429898
    • Xia, J., Psychogios, N., Young, N., & Wishart, D. S. (2009). MetaboAnalyst: A web server for metabolomic data analysis and interpretation. Nucleic Acids Research,37(Web Server issue), W652–W660.
    • (2009) Nucleic Acids Research , vol.37 , Issue.Web Server issue , pp. 652-660
    • Xia, J.1    Psychogios, N.2    Young, N.3    Wishart, D.S.4
  • 116
    • 84855978541 scopus 로고    scopus 로고
    • High resolution mass spectrometry
    • COI: 1:CAS:528:DC%2BC38XlvVWrtg%3D%3D, PID: 22263633
    • Xian, F., Hendrickson, C. L., & Marshall, A. G. (2012). High resolution mass spectrometry. Analytical Chemistry,84(2), 708–719.
    • (2012) Analytical Chemistry , vol.84 , Issue.2 , pp. 708-719
    • Xian, F.1    Hendrickson, C.L.2    Marshall, A.G.3
  • 117
    • 77954195244 scopus 로고    scopus 로고
    • Evaluation of accurate mass and relative isotopic abundance measurements in the LTQ-Orbitrap mass spectrometer for further metabolomics database building
    • COI: 1:CAS:528:DC%2BC3cXmvVSmt74%3D, PID: 20515063
    • Xu, Y., Heilier, J.-F., Madalinski, G., Genin, E., Ezan, E., Tabet, J.-C., & Junot, C. (2010). Evaluation of accurate mass and relative isotopic abundance measurements in the LTQ-Orbitrap mass spectrometer for further metabolomics database building. Analytical Chemistry,82, 5490–5501.
    • (2010) Analytical Chemistry , vol.82 , pp. 5490-5501
    • Xu, Y.1    Heilier, J.-F.2    Madalinski, G.3    Genin, E.4    Ezan, E.5    Tabet, J.-C.6    Junot, C.7
  • 118
    • 84874614277 scopus 로고    scopus 로고
    • Hybrid feature detection and information accumulation using high- resolution LC-MS metabolomics data
    • COI: 1:CAS:528:DC%2BC3sXhs1aju78%3D, PID: 23362826
    • Yu, T., Park, Y., Li, S., & Jones, D. P. (2013). Hybrid feature detection and information accumulation using high- resolution LC-MS metabolomics data. Journal of Proteome Research,12, 1419–1427.
    • (2013) Journal of Proteome Research , vol.12 , pp. 1419-1427
    • Yu, T.1    Park, Y.2    Li, S.3    Jones, D.P.4
  • 119
    • 0345073634 scopus 로고    scopus 로고
    • Biotransformations of bisphenol A in a mammalian model: Answers and new questions raised by low-dose metabolic fate studies in pregnant CD1 mice
    • COI: 1:CAS:528:DC%2BD3sXislKgt7c%3D, PID: 12611660
    • Zalko, D., Soto, A., Dolo, L., Dorio, C., Rathahao, E., Debrauwer, L., et al. (2003). Biotransformations of bisphenol A in a mammalian model: Answers and new questions raised by low-dose metabolic fate studies in pregnant CD1 mice. Environmental Health Perspectives,111, 309–319.
    • (2003) Environmental Health Perspectives , vol.111 , pp. 309-319
    • Zalko, D.1    Soto, A.2    Dolo, L.3    Dorio, C.4    Rathahao, E.5    Debrauwer, L.6    Faure, R.7    Cravedi, J.P.8
  • 120
    • 84898883962 scopus 로고    scopus 로고
    • Ion fusion of high-resolution LC-MS-based metabolomics data to discover more reliable biomarkers
    • Zeng, Z., Liu, X., Dai, W., Yin, P., Zhou, L., Huang, Q., et al. (2014). Ion fusion of high-resolution LC-MS-based metabolomics data to discover more reliable biomarkers. Analytical Chemistry,2014(86), 3793–3800.
    • (2014) Analytical Chemistry , vol.2014 , Issue.86 , pp. 3793-3800
    • Zeng, Z.1    Liu, X.2    Dai, W.3    Yin, P.4    Zhou, L.5    Huang, Q.6    Lin, X.7    Xu, G.8
  • 121
    • 0242521617 scopus 로고    scopus 로고
    • A software filter to remove interference ions from drug metabolites in accurate mass liquid chromatography/mass spectrometric analyses
    • COI: 1:CAS:528:DC%2BD3sXovFCltb0%3D, PID: 14595861
    • Zhang, H., Zhang, D., & Ray, K. (2003). A software filter to remove interference ions from drug metabolites in accurate mass liquid chromatography/mass spectrometric analyses. Journal of Mass Spectrometry,38, 1110–1112.
    • (2003) Journal of Mass Spectrometry , vol.38 , pp. 1110-1112
    • Zhang, H.1    Zhang, D.2    Ray, K.3
  • 122
    • 67650494794 scopus 로고    scopus 로고
    • Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry
    • COI: 1:CAS:528:DC%2BD1MXpsV2mtro%3D, PID: 19598168
    • Zhang, H., Zhang, D., Ray, K., & Zhu, M. (2009). Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry. Journal of Mass Spectrometry,44, 999–1016.
    • (2009) Journal of Mass Spectrometry , vol.44 , pp. 999-1016
    • Zhang, H.1    Zhang, D.2    Ray, K.3    Zhu, M.4
  • 123
    • 46849091191 scopus 로고    scopus 로고
    • Mass defect profiles of biological matrices and the general applicability of mass defect filtering for metabolite detection
    • COI: 1:CAS:528:DC%2BD1cXotF2gs7Y%3D, PID: 18512844
    • Zhang, H., Zhu, M., Ray, K. L., Ma, L., & Zhang, D. (2008). Mass defect profiles of biological matrices and the general applicability of mass defect filtering for metabolite detection. Rapid Communications in Mass Spectrometry,22, 2082–2088.
    • (2008) Rapid Communications in Mass Spectrometry , vol.22 , pp. 2082-2088
    • Zhang, H.1    Zhu, M.2    Ray, K.L.3    Ma, L.4    Zhang, D.5
  • 124
    • 84894556923 scopus 로고    scopus 로고
    • HAMMER: Automated operation of mass frontier to construct in silico mass spectral fragmentation libraries
    • COI: 1:CAS:528:DC%2BC2cXjtVClsro%3D, PID: 24336413
    • Zhou, J., Weber, R., Allwood, J. W., Mistrik, R., Zhu, Z., Ji, Z., et al. (2014). HAMMER: Automated operation of mass frontier to construct in silico mass spectral fragmentation libraries. Bioinformatics,30(4), 581–583.
    • (2014) Bioinformatics , vol.30 , Issue.4 , pp. 581-583
    • Zhou, J.1    Weber, R.2    Allwood, J.W.3    Mistrik, R.4    Zhu, Z.5    Ji, Z.6    Chen, S.7    Dunn, W.8    He, S.9    Viant, M.10
  • 125
    • 33748902567 scopus 로고    scopus 로고
    • Detection and characterization of metabolites in biological matrices using mass defect filtering of liquid chromatography/high resolution mass spectrometry data
    • COI: 1:CAS:528:DC%2BD28XhtVCltbvP, PID: 16815965
    • Zhu, M., Ma, L., Zhang, D., Ray, K., Zhao, W., Humphreys, W. G., et al. (2006). Detection and characterization of metabolites in biological matrices using mass defect filtering of liquid chromatography/high resolution mass spectrometry data. Drug Metabolism and Disposition,34, 1722–1733.
    • (2006) Drug Metabolism and Disposition , vol.34 , pp. 1722-1733
    • Zhu, M.1    Ma, L.2    Zhang, D.3    Ray, K.4    Zhao, W.5    Humphreys, W.G.6    Skiles, G.7    Sanders, M.8    Zhang, H.9


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.