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Volumn , Issue , 2013, Pages 507-538

Chemometrics, Mass Spectrometry, and Foodomics

Author keywords

Chemometrics; Data quality; Multivariate and multiway data; XC MS data

Indexed keywords


EID: 84878964947     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9781118537282.ch19     Document Type: Chapter
Times cited : (10)

References (58)
  • 1
    • 77955696081 scopus 로고    scopus 로고
    • ChroMATHography:solving chromatographic issues with mathematical models and intuitive graphics
    • Amigo JM, Skov T, Bro R (2010). ChroMATHography:solving chromatographic issues with mathematical models and intuitive graphics. Chemical Reviews 110:4582-4605.
    • (2010) Chemical Reviews , vol.110 , pp. 4582-4605
    • Amigo, J.M.1    Skov, T.2    Bro, R.3
  • 2
    • 0024701578 scopus 로고
    • Standard normal variate transformation and detrending of near-infrared diffuse reflectance spectra
    • Barnes RJ, Dhanoa MS, Lister SJ (1989). Standard normal variate transformation and detrending of near-infrared diffuse reflectance spectra. Applied Spectroscopy 43:772-777.
    • (1989) Applied Spectroscopy , vol.43 , pp. 772-777
    • Barnes, R.J.1    Dhanoa, M.S.2    Lister, S.J.3
  • 5
    • 3042769420 scopus 로고    scopus 로고
    • Using second-order data in chromatographic analysts
    • Boque R, Ferre J (2004). Using second-order data in chromatographic analysts. Lc Gc Europe 17:402-407.
    • (2004) Lc Gc Europe , vol.17 , pp. 402-407
    • Boque, R.1    Ferre, J.2
  • 7
    • 0345603576 scopus 로고    scopus 로고
    • Multivariate calibration What is in chemometrics for the analytical chemist
    • Bro R (2003). Multivariate calibration. What is in chemometrics for the analytical chemist? Analytica Chimica Acta 500:185-194.
    • (2003) Analytica Chimica Acta , vol.500 , pp. 185-194
    • Bro, R.1
  • 11
    • 0037024701 scopus 로고    scopus 로고
    • Chromatographic alignment by warping and dynamic programming as a pre-processing tool for PARAFAC modelling of liquid chromatography-mass spectrometry data
    • Bylund D, Danielsson R, Malmquist G, Markides KE (2002). Chromatographic alignment by warping and dynamic programming as a pre-processing tool for PARAFAC modelling of liquid chromatography-mass spectrometry data. Journal of Chromatography A 961:237- 244.
    • (2002) Journal of Chromatography , vol.961 A , pp. 237-244
    • Bylund, D.1    Danielsson, R.2    Malmquist, G.3    Markides, K.E.4
  • 12
    • 84886966652 scopus 로고    scopus 로고
    • 1st International Conference in Foodomics, Cesena, Italy.
    • Capozzi F, Placucci G (2009). 1st International Conference in Foodomics, Cesena, Italy.
    • (2009)
    • Capozzi, F.1    Placucci, G.2
  • 13
    • 34250499792 scopus 로고
    • Analysis of individual differences in multidimensional scaling via an N-way generalization of Eckart-Young decomposition
    • Carroll JD, Chang JJ (1970). Analysis of individual differences in multidimensional scaling via an N-way generalization of Eckart-Young decomposition. Psychometrika 35:283.
    • (1970) Psychometrika , vol.35 , pp. 283
    • Carroll, J.D.1    Chang, J.J.2
  • 15
    • 74049102365 scopus 로고    scopus 로고
    • Food analysis and foodomics
    • Cifuentes A (2009). Food analysis and foodomics. Journal of Chromatography A 1216:7109.
    • (2009) Journal of Chromatography , vol.1216 A , pp. 7109
    • Cifuentes, A.1
  • 16
    • 1842585255 scopus 로고    scopus 로고
    • Quantification from highly drifted and overlapped chromatographic peaks using second-order calibration methods
    • Comas E, Gimeno RA, Ferre J, Marce RM, Borrull F, Rius FX (2004). Quantification from highly drifted and overlapped chromatographic peaks using second-order calibration methods. Journal of Chromatography A 1035:195-202.
    • (2004) Journal of Chromatography , vol.1035 A
    • Comas, E.1    Gimeno, R.A.2    Ferre, J.3    Marce, R.M.4    Borrull, F.5    Rius, F.X.6
  • 17
    • 80755140144 scopus 로고    scopus 로고
    • H NMR variable selection approaches for classification A case study:the determination of adulterated foodstuffs
    • Di Anibal CV, Callao MP, Ruisanchez I (2011). (1)H NMR variable selection approaches for classification. A case study:the determination of adulterated foodstuffs. Talanta 86:316- 323.
    • (2011) Talanta , vol.86 , pp. 316-323
    • Di Anibal, C.V.1    Callao, M.P.2    Ruisanchez, I.3
  • 18
    • 77951028114 scopus 로고    scopus 로고
    • Principles of proper validation:use and abuse of re-sampling for validation
    • Esbensen KH, Geladi P (2010). Principles of proper validation:use and abuse of re-sampling for validation. Journal of Chemometrics 24:168-187.
    • (2010) Journal of Chemometrics , vol.24 , pp. 168-187
    • Esbensen, K.H.1    Geladi, P.2
  • 20
    • 79960734372 scopus 로고    scopus 로고
    • Adulteration of the anthocyanin content of red wines:perspectives for authentication by Fourier transform-near infrared and (1)H NMR spectroscopies
    • Ferrari E, Foca G, Vignali M, Tassi L, Ulrici A (2011). Adulteration of the anthocyanin content of red wines:perspectives for authentication by Fourier transform-near infrared and (1)H NMR spectroscopies. Analytica Chimica Acta 701:139-151.
    • (2011) Analytica Chimica Acta , vol.701 , pp. 139-151
    • Ferrari, E.1    Foca, G.2    Vignali, M.3    Tassi, L.4    Ulrici, A.5
  • 21
    • 0002740437 scopus 로고
    • Foundations of the PARAFAC procedure:model and conditions for an explanatory multi-mode factor analysis
    • Harshman RA (1970). Foundations of the PARAFAC procedure:model and conditions for an explanatory multi-mode factor analysis. UCLA working papers in phonetics 16:1-84.
    • (1970) UCLA working papers in phonetics , vol.16 , pp. 1-84
    • Harshman, R.A.1
  • 22
  • 24
    • 33847207500 scopus 로고    scopus 로고
    • Parallel factor analysis (PARAFAC) of target analytes in GCxGC-TOFMS data:automated selection of a model with an appropriate number of factors
    • Hoggard JC, Synovec RE (2007). Parallel factor analysis (PARAFAC) of target analytes in GCxGC-TOFMS data:automated selection of a model with an appropriate number of factors. Analytical Chemistry 79:1611-1619.
    • (2007) Analytical Chemistry , vol.79 , pp. 1611-1619
    • Hoggard, J.C.1    Synovec, R.E.2
  • 25
    • 58149421595 scopus 로고
    • Analysis of a complex of statistical variables into principal components
    • Hotelling H (1933). Analysis of a complex of statistical variables into principal components. Journal of Educational Psychology 24:417-441.
    • (1933) Journal of Educational Psychology , vol.24 , pp. 417-441
    • Hotelling, H.1
  • 26
    • 2942594253 scopus 로고    scopus 로고
    • Monitoring diesel fuel degradation by gas chromatography-mass Spectroscopy and chemometric analysis
    • Johnson KJ, Rose-Pehrsson SL, Morris RE (2004). Monitoring diesel fuel degradation by gas chromatography-mass Spectroscopy and chemometric analysis. Energy & Fuels 18:844- 850.
    • (2004) Energy & Fuels , vol.18 , pp. 844-850
    • Johnson, K.J.1    Rose-Pehrsson, S.L.2    Morris, R.E.3
  • 27
    • 34347405493 scopus 로고    scopus 로고
    • Data processing for mass spectrometry-based metabolomics
    • Katajamaa M, Ore?sic M (2007). Data processing for mass spectrometry-based metabolomics. Journal of Chromatography A 1158:318-328.
    • (2007) Journal of Chromatography , vol.1158 A , pp. 318-328
    • Katajamaa, M.1    Oresic, M.2
  • 29
    • 84855874617 scopus 로고    scopus 로고
    • LC-MS metabolomics top-down approach reveals new exposure and effect biomarkers of apple and apple-pectin intake
    • Kristensen M, Engelsen SB, Dragsted L (2012). LC-MS metabolomics top-down approach reveals new exposure and effect biomarkers of apple and apple-pectin intake. Metabolomics 8:64-73.
    • (2012) Metabolomics , vol.8 , pp. 64-73
    • Kristensen, M.1    Engelsen, S.B.2    Dragsted, L.3
  • 30
    • 79956328118 scopus 로고    scopus 로고
    • Multivariate methods in metabolomics from pre-processing to dimension reduction and statistical analysis
    • Liland KH (2011). Multivariate methods in metabolomics from pre-processing to dimension reduction and statistical analysis. TrAC Trends in Analytical Chemistry 30:827-841.
    • (2011) TrAC Trends in Analytical Chemistry , vol.30 , pp. 827-841
    • Liland, K.H.1
  • 32
    • 0032076034 scopus 로고    scopus 로고
    • Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping
    • Nielsen N-PV, Carstensen JM, Smedsgaard J (1998). Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping. Journal of Chromatography A 805:17-35.
    • (1998) Journal of Chromatography , vol.805 A , pp. 17-35
    • Nielsen, N.-P.V.1    Carstensen, J.M.2    Smedsgaard, J.3
  • 33
    • 34249294419 scopus 로고    scopus 로고
    • A modification of canonical variates analysis to handle highly collinear multivariate data
    • Nørgaard L, Bro R, Westad F, Engelsen SB (2006). A modification of canonical variates analysis to handle highly collinear multivariate data. Journal of Chemometrics 20:425- 435.
    • (2006) Journal of Chemometrics , vol.20 , pp. 425-435
    • Nørgaard, L.1    Bro, R.2    Westad, F.3    Engelsen, S.B.4
  • 34
    • 0033905297 scopus 로고    scopus 로고
    • Interval partial least-squares regression (iPLS):a comparative chemometric study with an example from near-infrared spectroscopy
    • Nørgaard L, Saudland A,Wagner J, Nielsen JP, Munck L, Engelsen SB (2000). Interval partial least-squares regression (iPLS):a comparative chemometric study with an example from near-infrared spectroscopy. Applied Spectroscopy 54:413-419.
    • (2000) Applied Spectroscopy , vol.54 , pp. 413-419
    • Nørgaard, L.1    Saudland, A.2    Agner, J.3    Nielsen, J.P.4    Munck, L.5    Engelsen, S.B.6
  • 35
    • 34447106616 scopus 로고    scopus 로고
    • Quantitative determination in chromatographic analysis based on n-way calibration strategies
    • Ortiz MC, Sarabia L (2007). Quantitative determination in chromatographic analysis based on n-way calibration strategies. Journal of Chromatography A 1158:94-110.
    • (2007) Journal of Chromatography A , vol.1158 , pp. 94-110
    • Ortiz, M.C.1    Sarabia, L.2
  • 36
    • 0004074359 scopus 로고
    • Advanced Statistical Methods in Biometric Research
    • New York:John Wiley Subscription Services, Inc., A Wiley Company.
    • Rao CR (1952). Advanced Statistical Methods in Biometric Research. New York:John Wiley Subscription Services, Inc., A Wiley Company.
    • (1952)
    • Rao, C.R.1
  • 40
    • 34547911714 scopus 로고    scopus 로고
    • Multi-way prediction in the presence of uncalibrated interferents
    • Rinnan A, Riu J, Bro R (2007). Multi-way prediction in the presence of uncalibrated interferents. Journal of Chemometrics 21:76-86.
    • (2007) Journal of Chemometrics , vol.21 , pp. 76-86
    • Rinnan, A.1    Riu, J.2    Bro, R.3
  • 41
    • 74149083498 scopus 로고    scopus 로고
    • Metabolic profiling and aquaculture differentiation of gilthead sea bream by 1H NMR metabonomics
    • Savorani F, Picone G, Badiani A, Fagioli P, Capozzi F, Engelsen SB (2010). Metabolic profiling and aquaculture differentiation of gilthead sea bream by 1H NMR metabonomics. Food Chemistry 120:907-914.
    • (2010) Food Chemistry , vol.120 , pp. 907-914
    • Savorani, F.1    Picone, G.2    Badiani, A.3    Fagioli, P.4    Capozzi, F.5    Engelsen, S.B.6
  • 43
    • 37548999351 scopus 로고    scopus 로고
    • Solving fundamental problems in chromatographic analysis
    • Skov T, Bro R (2008). Solving fundamental problems in chromatographic analysis. Analytical and Bioanalytical Chemistry 390:281-285.
    • (2008) Analytical and Bioanalytical Chemistry , vol.390 , pp. 281-285
    • Skov, T.1    Bro, R.2
  • 44
    • 85164278893 scopus 로고
    • Partial least squares analysis with cross-validation for the two-class problem:a Monte Carlo study
    • Ståhle L, Wold S (1987). Partial least squares analysis with cross-validation for the two-class problem:a Monte Carlo study. Journal of Chemometrics 1:185-196
    • (1987) Journal of Chemometrics , vol.1 , pp. 185-196
    • Ståhle, L.1    Wold, S.2
  • 46
    • 83055186403 scopus 로고    scopus 로고
    • Liquid chromatography mass spectrometry based global metabolite profiling:a review
    • Theodoridis GA, Gika HG, Want EJ, Wilson ID (2012). Liquid chromatography mass spectrometry based global metabolite profiling:a review. Analytica Chimica Acta 711:7-16.
    • (2012) Analytica Chimica Acta , vol.711 , pp. 7-16
    • Theodoridis, G.A.1    Gika, H.G.2    Want, E.J.3    Wilson, I.D.4
  • 47
    • 4444351752 scopus 로고    scopus 로고
    • Correlation optimized warping and dynamic timewarping as preprocessing methods for chromatographic data
    • Tomasi G, Van Den Berg F, Andersson C (2004). Correlation optimized warping and dynamic timewarping as preprocessing methods for chromatographic data. Journal of Chemometrics 18:231-241.
    • (2004) Journal of Chemometrics , vol.18 , pp. 231-241
    • Tomasi, G.1    Van Den Berg, F.2    Andersson, C.3
  • 48
    • 80053573519 scopus 로고    scopus 로고
    • icoshift:an effective tool for the alignment of chromatographic data
    • Tomasi G, Savorani F, Engelsen SB (2011). icoshift:an effective tool for the alignment of chromatographic data. Journal of Chromatography A 1218:7832-7840.
    • (2011) Journal of Chromatography , vol.1218 A , pp. 7832-7840
    • Tomasi, G.1    Savorani, F.2    Engelsen, S.B.3
  • 49
    • 72449210696 scopus 로고    scopus 로고
    • Warping:investigation of NMR pre-processing and correction. In:Engelsen SB, Belton PS, Jakobsen HJ, editors. Magnetic Resonance in Food Science. Cambridge, UK:The Royal Society of Chemistry
    • van den Berg F, Tomasi G, Viereck N (2005). Warping:investigation of NMR pre-processing and correction. In:Engelsen SB, Belton PS, Jakobsen HJ, editors. Magnetic Resonance in Food Science. Cambridge, UK:The Royal Society of Chemistry. p 131-138.
    • (2005) , pp. 131-138
    • Van den Berg, F.1    Tomasi, G.2    Viereck, N.3
  • 50
    • 70449354965 scopus 로고    scopus 로고
    • Analytical error reduction using single point calibration for accurate and precise metabolomic phenotyping
    • van der Kloet FM, Bobeldijk I, Verheij ER, Jellema RH (2009). Analytical error reduction using single point calibration for accurate and precise metabolomic phenotyping. Journal of Proteome Research 8:5132-5141.
    • (2009) Journal of Proteome Research , vol.8 , pp. 5132-5141
    • Van der Kloet, F.M.1    Bobeldijk, I.2    Verheij, E.R.3    Jellema, R.H.4
  • 52
    • 77953585789 scopus 로고    scopus 로고
    • Challenges in applying chemometrics to LC-MS-based global metabolite profile data
    • Want E (2009). Challenges in applying chemometrics to LC-MS-based global metabolite profile data. Bioanalysis 1:805-819.
    • (2009) Bioanalysis , vol.1 , pp. 805-819
    • Want, E.1
  • 55
    • 0016973661 scopus 로고
    • Pattern recognition by means of disjoint principal components models
    • Wold S (1976). Pattern recognition by means of disjoint principal components models. Pattern Recognition 8:127-139.
    • (1976) Pattern Recognition , vol.8 , pp. 127-139
    • Wold, S.1
  • 56
    • 84951601886 scopus 로고
    • Cross-validatory estimation of number of components in factor and principal components models
    • Wold S (1978). Cross-validatory estimation of number of components in factor and principal components models. Technometrics 20:397-405.
    • (1978) Technometrics , vol.20 , pp. 397-405
    • Wold, S.1
  • 57
    • 0002555784 scopus 로고
    • The multivariate calibration problem in chemistry solved by the PLS methods. In:Ruhe A, Kågstrøm B, editors. Lecture Notes in Mathematics, Proceedings of the Conference on Matrix Pencils. Heidelberg, Germany:Springer Verlag
    • Wold S, Martens H, Wold H (1983). The multivariate calibration problem in chemistry solved by the PLS methods. In:Ruhe A, Kågstrøm B, editors. Lecture Notes in Mathematics, Proceedings of the Conference on Matrix Pencils. Heidelberg, Germany:Springer Verlag. p 286-293.
    • (1983) , pp. 286-293
    • Wold, S.1    Martens, H.2    Wold, H.3


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