메뉴 건너뛰기




Volumn 900, Issue , 2015, Pages 21-35

From sample treatment to biomarker discovery: A tutorial for untargeted metabolomics based on GC-(EI)-Q-MS

Author keywords

Database; Fingerprinting; GC MS; Global profiling; Metabolomics; Methodology

Indexed keywords

DATABASE SYSTEMS; DIGITAL STORAGE;

EID: 84960445225     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2015.10.001     Document Type: Review
Times cited : (146)

References (86)
  • 1
    • 79960384696 scopus 로고    scopus 로고
    • Mass spectrometry strategies in metabolomics
    • Lei Z., Huhman D.V., Sumner L.W. Mass spectrometry strategies in metabolomics. J. Biol. Chem. 2011, 286(29):25435-25442.
    • (2011) J. Biol. Chem. , vol.286 , Issue.29 , pp. 25435-25442
    • Lei, Z.1    Huhman, D.V.2    Sumner, L.W.3
  • 2
    • 80051704393 scopus 로고    scopus 로고
    • Quantitative metabolomics based on gas chromatography mass spectrometry: status and perspectives
    • Koek M.M., Jellema R.H., van der Greef J., Tas A.C., Hankemeier T. Quantitative metabolomics based on gas chromatography mass spectrometry: status and perspectives. Metabolomics 2011, 7(3):307-328.
    • (2011) Metabolomics , vol.7 , Issue.3 , pp. 307-328
    • Koek, M.M.1    Jellema, R.H.2    van der Greef, J.3    Tas, A.C.4    Hankemeier, T.5
  • 3
    • 13244249953 scopus 로고    scopus 로고
    • Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS
    • Halket J.M., Waterman D., Przyborowska A.M., Patel R.K., Fraser P.D., Bramley P.M. Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS. J. Exp. Bot. 2005, 56(410):219-243.
    • (2005) J. Exp. Bot. , vol.56 , Issue.410 , pp. 219-243
    • Halket, J.M.1    Waterman, D.2    Przyborowska, A.M.3    Patel, R.K.4    Fraser, P.D.5    Bramley, P.M.6
  • 4
    • 84884982446 scopus 로고    scopus 로고
    • From numbers to a biological sense: How the strategy chosen for metabolomics data treatment may affect final results. A practical example based on urine fingerprints obtained by LC-MS
    • Godzien J., Ciborowski M., Angulo S., Barbas C. From numbers to a biological sense: How the strategy chosen for metabolomics data treatment may affect final results. A practical example based on urine fingerprints obtained by LC-MS. Electrophoresis 2013, 34(19):2812-2826.
    • (2013) Electrophoresis , vol.34 , Issue.19 , pp. 2812-2826
    • Godzien, J.1    Ciborowski, M.2    Angulo, S.3    Barbas, C.4
  • 5
    • 84884974310 scopus 로고    scopus 로고
    • Mammalian cell metabolomics: experimental design and sample preparation
    • Leon Z., Garcia-Canaveras J.C., Donato M.T., Lahoz A. Mammalian cell metabolomics: experimental design and sample preparation. Electrophoresis 2013, 34(19):2762-2775.
    • (2013) Electrophoresis , vol.34 , Issue.19 , pp. 2762-2775
    • Leon, Z.1    Garcia-Canaveras, J.C.2    Donato, M.T.3    Lahoz, A.4
  • 6
    • 84893490530 scopus 로고    scopus 로고
    • Quality markers addressing preanalytical variations of blood and plasma processing identified by broad and targeted metabolite profiling
    • Kamlage B., Maldonado S.G., Bethan B., Peter E., Schmitz O., Liebenberg V., Schatz P. Quality markers addressing preanalytical variations of blood and plasma processing identified by broad and targeted metabolite profiling. Clin. Chem. 2014, 60(2):399-412.
    • (2014) Clin. Chem. , vol.60 , Issue.2 , pp. 399-412
    • Kamlage, B.1    Maldonado, S.G.2    Bethan, B.3    Peter, E.4    Schmitz, O.5    Liebenberg, V.6    Schatz, P.7
  • 7
    • 60849109966 scopus 로고    scopus 로고
    • Stass S and others. Standard operating procedures for serum and plasma collection: early detection research network consensus statement standard operating procedure integration working group
    • Tuck M.K., Chan D.W., Chia D., Godwin A.K., Grizzle W.E., Krueger K.E., Rom W., Sanda M., Sorbara L. Stass S and others. Standard operating procedures for serum and plasma collection: early detection research network consensus statement standard operating procedure integration working group. J. Proteome Res. 2009, 8(1):113-117.
    • (2009) J. Proteome Res. , vol.8 , Issue.1 , pp. 113-117
    • Tuck, M.K.1    Chan, D.W.2    Chia, D.3    Godwin, A.K.4    Grizzle, W.E.5    Krueger, K.E.6    Rom, W.7    Sanda, M.8    Sorbara, L.9
  • 8
    • 84867341623 scopus 로고    scopus 로고
    • The importance of experimental design and QC samples in large-scale and MS-driven untargeted metabolomic studies of humans
    • Dunn W.B., Wilson I.D., Nicholls A.W., Broadhurst D. The importance of experimental design and QC samples in large-scale and MS-driven untargeted metabolomic studies of humans. Bioanalysis 2012, 4(18):2249-2264.
    • (2012) Bioanalysis , vol.4 , Issue.18 , pp. 2249-2264
    • Dunn, W.B.1    Wilson, I.D.2    Nicholls, A.W.3    Broadhurst, D.4
  • 9
    • 84905442962 scopus 로고    scopus 로고
    • Analytical protocols based on LC-MS, GC-MS and CE-MS for nontargeted metabolomics of biological tissues
    • Naz S., Moreira Dos Santos D.C., Garcia A., Barbas C. Analytical protocols based on LC-MS, GC-MS and CE-MS for nontargeted metabolomics of biological tissues. Bioanalysis 2014, 6(12):1657-1677.
    • (2014) Bioanalysis , vol.6 , Issue.12 , pp. 1657-1677
    • Naz, S.1    Moreira Dos Santos, D.C.2    Garcia, A.3    Barbas, C.4
  • 11
    • 0032998484 scopus 로고    scopus 로고
    • Artifacts in trimethylsilyl derivatization reactions and ways to avoid them
    • Little J.L. Artifacts in trimethylsilyl derivatization reactions and ways to avoid them. J. Chromatogr. A 1999, 844(1-2):1-22.
    • (1999) J. Chromatogr. A , vol.844 , Issue.1-2 , pp. 1-22
    • Little, J.L.1
  • 12
    • 41849111818 scopus 로고    scopus 로고
    • A GC-TOF-MS study of the stability of serum and urine metabolomes during the UK Biobank sample collection and preparation protocols
    • England
    • Dunn W.B., Broadhurst D., Ellis D.I., Brown M., Halsall A., O'Hagan S., Spasic I., Tseng A., Kell D.B. A GC-TOF-MS study of the stability of serum and urine metabolomes during the UK Biobank sample collection and preparation protocols. Int. J. Epidemiol. 2008, 37(Suppl 1):i23-30. England.
    • (2008) Int. J. Epidemiol. , vol.37 , pp. i23-30
    • Dunn, W.B.1    Broadhurst, D.2    Ellis, D.I.3    Brown, M.4    Halsall, A.5    O'Hagan, S.6    Spasic, I.7    Tseng, A.8    Kell, D.B.9
  • 13
    • 68849116797 scopus 로고    scopus 로고
    • Development and performance of a gas chromatography-time-of-flight mass spectrometry analysis for large-scale nontargeted metabolomic studies of human serum
    • Begley P., Francis-McIntyre S., Dunn W.B., Broadhurst D.I., Halsall A., Tseng A., Knowles J., Goodacre R., Kell D.B. Development and performance of a gas chromatography-time-of-flight mass spectrometry analysis for large-scale nontargeted metabolomic studies of human serum. Anal. Chem. 2009, 81(16):7038-7046.
    • (2009) Anal. Chem. , vol.81 , Issue.16 , pp. 7038-7046
    • Begley, P.1    Francis-McIntyre, S.2    Dunn, W.B.3    Broadhurst, D.I.4    Halsall, A.5    Tseng, A.6    Knowles, J.7    Goodacre, R.8    Kell, D.B.9
  • 14
    • 33947216093 scopus 로고    scopus 로고
    • A comprehensive urinary metabolomic approach for identifying kidney cancer
    • United States
    • Kind T., Tolstikov V., Fiehn O., Weiss R.H. A comprehensive urinary metabolomic approach for identifying kidney cancer. Anal. Biochem. 2007, 363:185-195. United States.
    • (2007) Anal. Biochem. , vol.363 , pp. 185-195
    • Kind, T.1    Tolstikov, V.2    Fiehn, O.3    Weiss, R.H.4
  • 15
    • 33144485880 scopus 로고    scopus 로고
    • Microbial metabolomics with gas chromatography/mass spectrometry
    • Koek M.M., Muilwijk B., van der Werf M.J., Hankemeier T. Microbial metabolomics with gas chromatography/mass spectrometry. Anal. Chem. 2006, 78(4):1272-1281.
    • (2006) Anal. Chem. , vol.78 , Issue.4 , pp. 1272-1281
    • Koek, M.M.1    Muilwijk, B.2    van der Werf, M.J.3    Hankemeier, T.4
  • 19
    • 84933507558 scopus 로고    scopus 로고
    • A modified data normalization method for GC-MS-based metabolomics to minimize batch variation
    • Chen M., Rao R.S., Zhang Y., Zhong C.X., Thelen J.J. A modified data normalization method for GC-MS-based metabolomics to minimize batch variation. Springerplus 2014, 3:439.
    • (2014) Springerplus , vol.3 , pp. 439
    • Chen, M.1    Rao, R.S.2    Zhang, Y.3    Zhong, C.X.4    Thelen, J.J.5
  • 20
    • 84931287980 scopus 로고    scopus 로고
    • Ziada DH and others. GC-MS Based Plasma Metabolomics for Identification of Candidate Biomarkers for Hepatocellular Carcinoma in Egyptian Cohort
    • Nezami Ranjbar M.R., Luo Y., Di Poto C., Varghese R.S., Ferrarini A., Zhang C., Sarhan N.I., Soliman H., Tadesse M.G. Ziada DH and others. GC-MS Based Plasma Metabolomics for Identification of Candidate Biomarkers for Hepatocellular Carcinoma in Egyptian Cohort. PLoS One 2015, 10(6):e0127299.
    • (2015) PLoS One , vol.10 , Issue.6
    • Nezami Ranjbar, M.R.1    Luo, Y.2    Di Poto, C.3    Varghese, R.S.4    Ferrarini, A.5    Zhang, C.6    Sarhan, N.I.7    Soliman, H.8    Tadesse, M.G.9
  • 21
    • 0017553096 scopus 로고
    • The variability of AOAC methods of analysis as used in analytical pharmaceutical chemistry
    • Horwitz W. The variability of AOAC methods of analysis as used in analytical pharmaceutical chemistry. J. Assoc. Off. Anal. Chem. 1977, 60(6):1355-1363.
    • (1977) J. Assoc. Off. Anal. Chem. , vol.60 , Issue.6 , pp. 1355-1363
    • Horwitz, W.1
  • 23
    • 48949103703 scopus 로고    scopus 로고
    • Evaluation of the repeatability of ultra-performance liquid chromatography-TOF-MS for global metabolic profiling of human urine samples
    • Gika H.G., Macpherson E., Theodoridis G.A., Wilson I.D. Evaluation of the repeatability of ultra-performance liquid chromatography-TOF-MS for global metabolic profiling of human urine samples. J. Chromatogr. B 2008, 871(2):299-305.
    • (2008) J. Chromatogr. B , vol.871 , Issue.2 , pp. 299-305
    • Gika, H.G.1    Macpherson, E.2    Theodoridis, G.A.3    Wilson, I.D.4
  • 24
    • 33749074122 scopus 로고    scopus 로고
    • A pragmatic and readily implemented quality control strategy for HPLC-MS and GC-MS-based metabonomic analysis
    • Sangster T., Major H., Plumb R., Wilson A.J., Wilson I.D. A pragmatic and readily implemented quality control strategy for HPLC-MS and GC-MS-based metabonomic analysis. Analyst 2006, 131(10):1075-1078.
    • (2006) Analyst , vol.131 , Issue.10 , pp. 1075-1078
    • Sangster, T.1    Major, H.2    Plumb, R.3    Wilson, A.J.4    Wilson, I.D.5
  • 25
    • 84949280998 scopus 로고    scopus 로고
    • Controlling the quality of metabolomics data: new strategies to get the best out of the QC sample
    • Godzien J., Alonso-Herranz V., Barbas C., Armitage E. Controlling the quality of metabolomics data: new strategies to get the best out of the QC sample. Metabolomics 2014, 1-11.
    • (2014) Metabolomics , pp. 1-11
    • Godzien, J.1    Alonso-Herranz, V.2    Barbas, C.3    Armitage, E.4
  • 26
    • 77957583419 scopus 로고    scopus 로고
    • Analytical platform for metabolome analysis of microbial cells using methyl chloroformate derivatization followed by gas chromatography-mass spectrometry
    • Smart K.F., Aggio R.B., Van Houtte J.R., Villas-Boas S.G. Analytical platform for metabolome analysis of microbial cells using methyl chloroformate derivatization followed by gas chromatography-mass spectrometry. Nat. Protoc. 2010, 5(10):1709-1729.
    • (2010) Nat. Protoc. , vol.5 , Issue.10 , pp. 1709-1729
    • Smart, K.F.1    Aggio, R.B.2    Van Houtte, J.R.3    Villas-Boas, S.G.4
  • 27
    • 66149088821 scopus 로고    scopus 로고
    • MetaboliteDetector: comprehensive analysis tool for targeted and nontargeted GC/MS based metabolome analysis
    • Hiller K., Hangebrauk J., Jager C., Spura J., Schreiber K., Schomburg D. MetaboliteDetector: comprehensive analysis tool for targeted and nontargeted GC/MS based metabolome analysis. Anal. Chem. 2009, 81(9):3429-3439.
    • (2009) Anal. Chem. , vol.81 , Issue.9 , pp. 3429-3439
    • Hiller, K.1    Hangebrauk, J.2    Jager, C.3    Spura, J.4    Schreiber, K.5    Schomburg, D.6
  • 28
    • 32444446805 scopus 로고    scopus 로고
    • XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification
    • Smith C.A., Want E.J., O'Maille G., Abagyan R., Siuzdak G. XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal. Chem. 2006, 78(3):779-787.
    • (2006) Anal. Chem. , 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
  • 29
    • 84904306550 scopus 로고    scopus 로고
    • Arevalo B and others. Interactive XCMS Online: simplifying advanced metabolomic data processing and subsequent statistical analyses
    • Gowda H., Ivanisevic J., Johnson C.H., Kurczy M.E., Benton H.P., Rinehart D., Nguyen T., Ray J., Kuehl J. Arevalo B and others. Interactive XCMS Online: simplifying advanced metabolomic data processing and subsequent statistical analyses. Anal. Chem. 2014, 86(14):6931-6939.
    • (2014) Anal. Chem. , vol.86 , Issue.14 , pp. 6931-6939
    • Gowda, H.1    Ivanisevic, J.2    Johnson, C.H.3    Kurczy, M.E.4    Benton, H.P.5    Rinehart, D.6    Nguyen, T.7    Ray, J.8    Kuehl, J.9
  • 30
    • 27344453869 scopus 로고    scopus 로고
    • Metabolomics: from pattern recognition to biological interpretation
    • Weckwerth W., Morgenthal K. Metabolomics: from pattern recognition to biological interpretation. Drug Discov. Today 2005, 10(22):1551-1558.
    • (2005) Drug Discov. Today , vol.10 , Issue.22 , pp. 1551-1558
    • Weckwerth, W.1    Morgenthal, K.2
  • 31
    • 84902168951 scopus 로고    scopus 로고
    • Spectral Deconvolution for Gas Chromatography Mass Spectrometry-Based Metabolomics: Current Status and Future Perspectives
    • Du X., Zeisel S.H. Spectral Deconvolution for Gas Chromatography Mass Spectrometry-Based Metabolomics: Current Status and Future Perspectives. Comput. Struct. Biotechnol. J. 2013, 4(5). 10.5936/csbj.201301013.
    • (2013) Comput. Struct. Biotechnol. J. , vol.4 , Issue.5
    • Du, X.1    Zeisel, S.H.2
  • 32
    • 0032991929 scopus 로고    scopus 로고
    • Deconvolution gas chromatography/mass spectrometry of urinary organic acids-potential for pattern recognition and automated identification of metabolic disorders
    • Halket J.M., Przyborowska A., Stein S.E., Mallard W.G., Down S., Chalmers R.A. Deconvolution gas chromatography/mass spectrometry of urinary organic acids-potential for pattern recognition and automated identification of metabolic disorders. Rapid Commun. Mass Sp. 1999, 13(4):279-284.
    • (1999) Rapid Commun. Mass Sp. , vol.13 , Issue.4 , pp. 279-284
    • Halket, J.M.1    Przyborowska, A.2    Stein, S.E.3    Mallard, W.G.4    Down, S.5    Chalmers, R.A.6
  • 33
    • 79961174954 scopus 로고    scopus 로고
    • Metab: an R package for high-throughput analysis of metabolomics data generated by GC-MS
    • Aggio R., Villas-Boas S.G., Ruggiero K. Metab: an R package for high-throughput analysis of metabolomics data generated by GC-MS. Bioinformatics 2011, 27(16):2316-2318.
    • (2011) Bioinformatics , vol.27 , Issue.16 , pp. 2316-2318
    • Aggio, R.1    Villas-Boas, S.G.2    Ruggiero, K.3
  • 34
    • 79958273162 scopus 로고    scopus 로고
    • A software complement to AMDIS for processing GC-MS metabolomic data
    • Behrends V., Tredwell G.D., Bundy J.G. A software complement to AMDIS for processing GC-MS metabolomic data. Anal. Biochem. 2011, 415(2):206-208.
    • (2011) Anal. Biochem. , vol.415 , Issue.2 , pp. 206-208
    • Behrends, V.1    Tredwell, G.D.2    Bundy, J.G.3
  • 35
    • 0033452842 scopus 로고    scopus 로고
    • An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data
    • Stein S.E. An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data. J. Am. Soc. Mass Spectr. 1999, 10(8):770-781.
    • (1999) J. Am. Soc. Mass Spectr. , vol.10 , Issue.8 , pp. 770-781
    • Stein, S.E.1
  • 39
    • 25444526868 scopus 로고    scopus 로고
    • Processing methods for differential analysis of LC/MS profile data
    • Katajamaa M., Oresic M. Processing methods for differential analysis of LC/MS profile data. BMC Bioinforma. 2005, 6(179). 10.1186/1471-2105-6-179.
    • (2005) BMC Bioinforma. , vol.6 , Issue.179
    • Katajamaa, M.1    Oresic, M.2
  • 40
    • 34347384910 scopus 로고    scopus 로고
    • Normalization method for metabolomics data using optimal selection of multiple internal standards
    • Sysi-Aho M., Katajamaa M., Yetukuri L., Oresic M. Normalization method for metabolomics data using optimal selection of multiple internal standards. BMC Bioinforma. 2007, 8(93). 10.1186/1471-2105-8-93.
    • (2007) BMC Bioinforma. , vol.8 , Issue.93
    • Sysi-Aho, M.1    Katajamaa, M.2    Yetukuri, L.3    Oresic, M.4
  • 41
    • 71049194213 scopus 로고    scopus 로고
    • Development and evaluation of normalization methods for label-free relative quantification of endogenous peptides
    • Kultima K., Nilsson A., Scholz B., Rossbach U.L., Falth M., Andren P.E. Development and evaluation of normalization methods for label-free relative quantification of endogenous peptides. Mol. Cell Proteomics 2009, 8(10):2285-2295.
    • (2009) Mol. Cell Proteomics , vol.8 , Issue.10 , pp. 2285-2295
    • Kultima, K.1    Nilsson, A.2    Scholz, B.3    Rossbach, U.L.4    Falth, M.5    Andren, P.E.6
  • 43
    • 79961006349 scopus 로고    scopus 로고
    • Optimized preprocessing of ultra-performance liquid chromatography/mass spectrometry urinary metabolic profiles for improved information recovery
    • Veselkov K.A., Vingara L.K., Masson P., Robinette S.L., Want E., Li J.V., Barton R.H., Boursier-Neyret C., Walther B., Ebbels T.M., et al. Optimized preprocessing of ultra-performance liquid chromatography/mass spectrometry urinary metabolic profiles for improved information recovery. Anal. Chem. 2011, 83(15):5864-5872.
    • (2011) Anal. Chem. , vol.83 , Issue.15 , pp. 5864-5872
    • Veselkov, K.A.1    Vingara, L.K.2    Masson, P.3    Robinette, S.L.4    Want, E.5    Li, J.V.6    Barton, R.H.7    Boursier-Neyret, C.8    Walther, B.9    Ebbels, T.M.10
  • 44
    • 33747019547 scopus 로고    scopus 로고
    • Centering, scaling, and transformations: improving the biological information content of metabolomics data
    • van den Berg R.A., Hoefsloot H.C., Westerhuis J.A., Smilde A.K., van der Werf M.J. Centering, scaling, and transformations: improving the biological information content of metabolomics data. BMC Genomics 2006, 7(142). 10.1186/1471-2164-7-142.
    • (2006) BMC Genomics , vol.7 , Issue.142
    • van den Berg, R.A.1    Hoefsloot, H.C.2    Westerhuis, J.A.3    Smilde, A.K.4    van der Werf, M.J.5
  • 45
    • 39049186612 scopus 로고    scopus 로고
    • A gentle guide to the analysis of metabolomic data
    • Humana Press, W. Weckwerth (Ed.) Metabolomics. Methods and Protocols. 2006/10/13 Ed
    • Steuer R., Morgenthal K., Weckwerth W., Selbig J. A gentle guide to the analysis of metabolomic data. Methods in Molecular Biology 2007, vol. 358:105-126. Humana Press. W. Weckwerth (Ed.).
    • (2007) Methods in Molecular Biology , vol.358 , pp. 105-126
    • Steuer, R.1    Morgenthal, K.2    Weckwerth, W.3    Selbig, J.4
  • 46
    • 38149106625 scopus 로고    scopus 로고
    • Integration of metabolomics and proteomics in molecular plant physiology-coping with the complexity by data-dimensionality reduction
    • Weckwerth W. Integration of metabolomics and proteomics in molecular plant physiology-coping with the complexity by data-dimensionality reduction. Physiol. Plant. 2008, 132(2):176-189.
    • (2008) Physiol. Plant. , vol.132 , Issue.2 , pp. 176-189
    • Weckwerth, W.1
  • 48
    • 78049507708 scopus 로고    scopus 로고
    • Metabolomics of medicinal plants: the importance of multivariate analysis of analytical chemistry data
    • Okada T., Afendi F.M., Altaf-Ul-Amin M., Takahashi H., Nakamura K., Kanaya S. Metabolomics of medicinal plants: the importance of multivariate analysis of analytical chemistry data. Curr. Comput-Aid Drug 2010, 6(3):179-196.
    • (2010) Curr. Comput-Aid Drug , vol.6 , Issue.3 , pp. 179-196
    • Okada, T.1    Afendi, F.M.2    Altaf-Ul-Amin, M.3    Takahashi, H.4    Nakamura, K.5    Kanaya, S.6
  • 49
    • 81355123249 scopus 로고    scopus 로고
    • Software for systems biology: from tools to integrated platforms
    • Ghosh S., Matsuoka Y., Asai Y., Hsin K.Y., Kitano H. Software for systems biology: from tools to integrated platforms. Nat. Rev. Genet. 2011, 12(12):821-832.
    • (2011) Nat. Rev. Genet. , vol.12 , Issue.12 , pp. 821-832
    • Ghosh, S.1    Matsuoka, Y.2    Asai, Y.3    Hsin, K.Y.4    Kitano, H.5
  • 50
    • 77953556842 scopus 로고    scopus 로고
    • Spectroscopic and statistical methods in metabonomics
    • Waterman D.S., Bonner F.W., Lindon J.C. Spectroscopic and statistical methods in metabonomics. Bioanalysis 2009, 1(9):1559-1578.
    • (2009) Bioanalysis , vol.1 , Issue.9 , pp. 1559-1578
    • Waterman, D.S.1    Bonner, F.W.2    Lindon, J.C.3
  • 51
    • 72549095180 scopus 로고    scopus 로고
    • Chemometrics in metabolomics-A review in human disease diagnosis
    • Madsen R., Lundstedt T., Trygg J. Chemometrics in metabolomics-A review in human disease diagnosis. Anal. Chim. Acta 2010, 659(1-2):23-33.
    • (2010) Anal. Chim. Acta , vol.659 , Issue.1-2 , pp. 23-33
    • Madsen, R.1    Lundstedt, T.2    Trygg, J.3
  • 52
    • 84929947684 scopus 로고    scopus 로고
    • A tutorial review: Metabolomics and partial least squares-discriminant analysis-a marriage of convenience or a shotgun wedding
    • Gromski P.S., Muhamadali H., Ellis D.I., Xu Y., Correa E., Turner M.L., Goodacre R. A tutorial review: Metabolomics and partial least squares-discriminant analysis-a marriage of convenience or a shotgun wedding. Anal. Chim. Acta 2015, 879:10-23.
    • (2015) Anal. Chim. Acta , vol.879 , pp. 10-23
    • Gromski, P.S.1    Muhamadali, H.2    Ellis, D.I.3    Xu, Y.4    Correa, E.5    Turner, M.L.6    Goodacre, R.7
  • 53
    • 0000898845 scopus 로고
    • An Analysis of Variance Test for Normality (Complete Samples)
    • Shapiro S.S., Wilk M.B. An Analysis of Variance Test for Normality (Complete Samples). Biometrika 1965, 52(3-4):591-611.
    • (1965) Biometrika , vol.52 , Issue.3-4 , pp. 591-611
    • Shapiro, S.S.1    Wilk, M.B.2
  • 54
    • 38249035999 scopus 로고
    • On assessing multivariate normality based on shapiro-wilk W statistic
    • Srivastava M.S., Hui T.K. On assessing multivariate normality based on shapiro-wilk W statistic. Stat. Probabil Lett. 1987, 5(1):15-18.
    • (1987) Stat. Probabil Lett. , vol.5 , Issue.1 , pp. 15-18
    • Srivastava, M.S.1    Hui, T.K.2
  • 55
    • 33644682134 scopus 로고    scopus 로고
    • Testing experimental data for univariate normality
    • Henderson A.R. Testing experimental data for univariate normality. Clin. Chim. Acta 2006, 366(1-2):112-129.
    • (2006) Clin. Chim. Acta , vol.366 , Issue.1-2 , pp. 112-129
    • Henderson, A.R.1
  • 56
    • 34247990255 scopus 로고
    • On the Kolmogorov-Smirnov Test for Normality with Mean and Variance Unknown
    • Lilliefors H.W. On the Kolmogorov-Smirnov Test for Normality with Mean and Variance Unknown. J. Am. Stat. Assoc. 1967, 62(318):399-402.
    • (1967) J. Am. Stat. Assoc. , vol.62 , Issue.318 , pp. 399-402
    • Lilliefors, H.W.1
  • 57
    • 18444375844 scopus 로고    scopus 로고
    • Fermat, Schubert, Einstein, and Behrens-Fisher: The Probable Difference Between Two Means When σ12≠ σ22
    • Sawilowsky S.S. Fermat, Schubert, Einstein, and Behrens-Fisher: The Probable Difference Between Two Means When σ12≠ σ22. J. Mod. Appl. Stat. Methods 2002, 1(2):461-472.
    • (2002) J. Mod. Appl. Stat. Methods , vol.1 , Issue.2 , pp. 461-472
    • Sawilowsky, S.S.1
  • 59
    • 0037731046 scopus 로고    scopus 로고
    • Application of metabolomics to plant genotype discrimination using statistics and machine learning
    • Taylor J., King R.D., Altmann T., Fiehn O. Application of metabolomics to plant genotype discrimination using statistics and machine learning. Bioinformatics 2002, 18(2):241-248.
    • (2002) Bioinformatics , vol.18 , Issue.2 , pp. 241-248
    • Taylor, J.1    King, R.D.2    Altmann, T.3    Fiehn, O.4
  • 60
    • 54749109964 scopus 로고    scopus 로고
    • Analysis of metabolomic data using support vector machines
    • Mahadevan S., Shah S.L., Marrie T.J., Slupsky C.M. Analysis of metabolomic data using support vector machines. Anal. Chem. 2008, 80(19):7562-7570.
    • (2008) Anal. Chem. , vol.80 , Issue.19 , pp. 7562-7570
    • Mahadevan, S.1    Shah, S.L.2    Marrie, T.J.3    Slupsky, C.M.4
  • 61
    • 79958115671 scopus 로고    scopus 로고
    • Web-based inference of biological patterns, functions and pathways from metabolomic data using MetaboAnalyst
    • Xia J., Wishart D.S. Web-based inference of biological patterns, functions and pathways from metabolomic data using MetaboAnalyst. Nat. Protoc. 2011, 6(6):743-760.
    • (2011) Nat. Protoc. , vol.6 , Issue.6 , pp. 743-760
    • Xia, J.1    Wishart, D.S.2
  • 62
    • 36749079336 scopus 로고    scopus 로고
    • So many correlated tests, so little time! Rapid adjustment of P values for multiple correlated tests
    • Conneely K.N., Boehnke M. So many correlated tests, so little time! Rapid adjustment of P values for multiple correlated tests. Am. J. Hum. Genet. 2007, 81(6):1158-1168.
    • (2007) Am. J. Hum. Genet. , vol.81 , Issue.6 , pp. 1158-1168
    • Conneely, K.N.1    Boehnke, M.2
  • 63
    • 33846240326 scopus 로고    scopus 로고
    • Statistical strategies for avoiding false discoveries in metabolomics and related experiments
    • Broadhurst D., Kell D. Statistical strategies for avoiding false discoveries in metabolomics and related experiments. Metabolomics 2006, 2(4):171-196.
    • (2006) Metabolomics , vol.2 , Issue.4 , pp. 171-196
    • Broadhurst, D.1    Kell, D.2
  • 64
    • 0002294347 scopus 로고
    • Simple sequentially rejective multiple test procedure
    • Holm S.A. Simple sequentially rejective multiple test procedure. Scand. J. Stat. 1979, 6(2):65-70.
    • (1979) Scand. J. Stat. , vol.6 , Issue.2 , pp. 65-70
    • Holm, S.A.1
  • 65
    • 0001677717 scopus 로고
    • Controlling the False Discovery Rate: a Practical and Powerful Approach to Multiple Testing
    • Benjamini Y., Hochberg Y. Controlling the False Discovery Rate: a Practical and Powerful Approach to Multiple Testing. J. Roy. Stat. Soc. B Met. 1995, 57(1):289-300.
    • (1995) J. Roy. Stat. Soc. B Met. , vol.57 , Issue.1 , pp. 289-300
    • Benjamini, Y.1    Hochberg, Y.2
  • 66
    • 0004049988 scopus 로고    scopus 로고
    • The control of the false discovery rate in multiple testing
    • Benjamini Y., Yekutieli D. The control of the false discovery rate in multiple testing. Ann. Stat. 2001, 29(4):919-1188.
    • (2001) Ann. Stat. , vol.29 , Issue.4 , pp. 919-1188
    • Benjamini, Y.1    Yekutieli, D.2
  • 67
    • 0345822598 scopus 로고    scopus 로고
    • The positive false discovery rate: a Bayesian interpretation and the q-value
    • Storey J.D. The positive false discovery rate: a Bayesian interpretation and the q-value. Ann. Stat. 2003, 31(6):1695-2095.
    • (2003) Ann. Stat. , vol.31 , Issue.6 , pp. 1695-2095
    • Storey, J.D.1
  • 68
    • 84857789813 scopus 로고    scopus 로고
    • Urine metabolite profiling offers potential early diagnosis of oral cancer
    • Xie G., Chen T., Qiu Y., Shi P., Zheng X., Su M., Zhao A., Zhou Z., Jia W. Urine metabolite profiling offers potential early diagnosis of oral cancer. Metabolomics 2012, 8(2):220-231.
    • (2012) Metabolomics , vol.8 , Issue.2 , pp. 220-231
    • Xie, G.1    Chen, T.2    Qiu, Y.3    Shi, P.4    Zheng, X.5    Su, M.6    Zhao, A.7    Zhou, Z.8    Jia, W.9
  • 70
    • 70449436059 scopus 로고    scopus 로고
    • Assessment of metabolome annotation quality: a method for evaluating the false discovery rate of elemental composition searches
    • Matsuda F., Shinbo Y., Oikawa A., Hirai M.Y., Fiehn O., Kanaya S., Saito K. Assessment of metabolome annotation quality: a method for evaluating the false discovery rate of elemental composition searches. PLoS One 2009, 4(10):e7490.
    • (2009) PLoS One , vol.4 , Issue.10
    • Matsuda, F.1    Shinbo, Y.2    Oikawa, A.3    Hirai, M.Y.4    Fiehn, O.5    Kanaya, S.6    Saito, K.7
  • 71
    • 84878999631 scopus 로고    scopus 로고
    • Validation of chemometric models for the determination of deoxynivalenol on maize by mid-infrared spectroscopy
    • Kos G., Lohninger H., Krska R. Validation of chemometric models for the determination of deoxynivalenol on maize by mid-infrared spectroscopy. Mycotoxin Res. 2003, 19(2):149-153.
    • (2003) Mycotoxin Res. , vol.19 , Issue.2 , pp. 149-153
    • Kos, G.1    Lohninger, H.2    Krska, R.3
  • 72
    • 84870947005 scopus 로고    scopus 로고
    • Combination of LC-MS- and GC-MS-based metabolomics to study the effect of ozonated autohemotherapy on human blood
    • Ciborowski M., Lipska A., Godzien J., Ferrarini A., Korsak J., Radziwon P., Tomasiak M., Barbas C. Combination of LC-MS- and GC-MS-based metabolomics to study the effect of ozonated autohemotherapy on human blood. J. Proteome Res. 2012, 11(12):6231-6241.
    • (2012) J. Proteome Res. , vol.11 , Issue.12 , pp. 6231-6241
    • Ciborowski, M.1    Lipska, A.2    Godzien, J.3    Ferrarini, A.4    Korsak, J.5    Radziwon, P.6    Tomasiak, M.7    Barbas, C.8
  • 74
    • 84857527060 scopus 로고    scopus 로고
    • Metabolomics with LC-QTOF-MS permits the prediction of disease stage in aortic abdominal aneurysm based on plasma metabolic fingerprint
    • Ciborowski M., Teul J., Martin-Ventura J.L., Egido J., Barbas C. Metabolomics with LC-QTOF-MS permits the prediction of disease stage in aortic abdominal aneurysm based on plasma metabolic fingerprint. PLoS One 2012, 7(2):e31982.
    • (2012) PLoS One , vol.7 , Issue.2
    • Ciborowski, M.1    Teul, J.2    Martin-Ventura, J.L.3    Egido, J.4    Barbas, C.5
  • 76
    • 85026987149 scopus 로고    scopus 로고
    • Multivariate data analysis for omics
    • Wiklund S. Multivariate data analysis for omics. Umetrics 2008, 37-43. http://metabolomics.se/Courses/MVA/MVA%20in%20Omics_Handouts_Exercises_Solutions_Thu-Fri.pdf.
    • (2008) Umetrics , pp. 37-43
    • Wiklund, S.1
  • 78
    • 52049118795 scopus 로고    scopus 로고
    • Correlative and quantitative 1H NMR-based metabolomics reveals specific metabolic pathway disturbances in diabetic rats
    • Zhang S., Nagana Gowda G.A., Asiago V., Shanaiah N., Barbas C., Raftery D. Correlative and quantitative 1H NMR-based metabolomics reveals specific metabolic pathway disturbances in diabetic rats. Anal. Biochem. 2008, 383(1):76-84.
    • (2008) Anal. Biochem. , vol.383 , Issue.1 , pp. 76-84
    • Zhang, S.1    Nagana Gowda, G.A.2    Asiago, V.3    Shanaiah, N.4    Barbas, C.5    Raftery, D.6
  • 81
    • 84901421544 scopus 로고    scopus 로고
    • Multi-analytical platform metabolomic approach to study miltefosine mechanism of action and resistance in Leishmania
    • Canuto G.A., Castilho-Martins E.A., Tavares M.F., Rivas L., Barbas C., Lopez-Gonzalvez A. Multi-analytical platform metabolomic approach to study miltefosine mechanism of action and resistance in Leishmania. Anal. Bioanal. Chem. 2014, 406(14):3459-3476.
    • (2014) Anal. Bioanal. Chem. , vol.406 , Issue.14 , pp. 3459-3476
    • Canuto, G.A.1    Castilho-Martins, E.A.2    Tavares, M.F.3    Rivas, L.4    Barbas, C.5    Lopez-Gonzalvez, A.6
  • 82
    • 84888365206 scopus 로고    scopus 로고
    • Multiplatform analytical methodology for metabolic fingerprinting of lung tissue
    • Naz S., Garcia A., Barbas C. Multiplatform analytical methodology for metabolic fingerprinting of lung tissue. Anal. Chem. 2013, 85(22):10941-10948.
    • (2013) Anal. Chem. , vol.85 , Issue.22 , pp. 10941-10948
    • Naz, S.1    Garcia, A.2    Barbas, C.3
  • 86
    • 72449186517 scopus 로고    scopus 로고
    • FiehnLib: Mass Spectral and Retention Index Libraries for Metabolomics Based on Quadrupole and Time-of-Flight Gas Chromatography/Mass Spectrometry
    • Kind T., Wohlgemuth G., Lee D.Y., Lu Y., Palazoglu M., Shahbaz S., Fiehn O. FiehnLib: Mass Spectral and Retention Index Libraries for Metabolomics Based on Quadrupole and Time-of-Flight Gas Chromatography/Mass Spectrometry. Anal. Chem. 2009, 81(24):10038-10048.
    • (2009) Anal. Chem. , vol.81 , Issue.24 , pp. 10038-10048
    • Kind, T.1    Wohlgemuth, G.2    Lee, D.Y.3    Lu, Y.4    Palazoglu, M.5    Shahbaz, S.6    Fiehn, O.7


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.