Bales, JR, Sadler, PJ, Nicholson, JK & Timbrell, JA (1984) Urinary excretion of acetaminophen and its metabolites as studied by proton NMR spectroscopy. Clin Chem 30, 1631–1636.
Cloarec, O, Dumas, ME, Trygg, J, Craig, A, Barton, RH, Lindon, JC, Nicholson, JK & Holmes, E (2005) Evaluation of the orthogonal projection on latent structure model limitations caused by chemical shift variability and improved visualisation of biomarker changes in 1H NMR spectroscopic metabonomic studies. Anal Chem 77, 517–526.
Craig, A, Cloarec, O, Holmes, E, Nicholson, JK & Lindon, JC (2006) Scaling and normalisation effects in NMR spectroscopic metabonomic data sets. Anal Chem 78, 2262–2267.
Daykin, CA, van Duynhoven, JPM, Groenewegen, A, Dachtler, M, van Amelsvoort, JMM & Mulder, TPJ (2005) Nuclear magnetic resonance spectroscopic based studies of the metabolism of black tea polyphenols in humans. J Agric Food Chem 53, 1428–1434.
Defernez, M & Kemsley, EK (1997) The use and misuse of chemometrics for treating classification problems. TRAC-Trend Anal Chem 16, 216–221.
Dieterle, F, Ross, A, Schlotterbeck, G & Senn, H (2006) Probabilistic quotient normalisation as robust method to account for dilution of complex biological mixtures. Application to 1H NMR metabolomics. Anal Chem 78, 4281–4290.
Fan, TW-M (1996) Metabolite profiling by one- and two-dimensional NMR analysis of complex mixtures. Prog NMR Spectrosc 28, 161–219.
Geladi, P & Kowalski, BR (1986) Partial Least-Squares Regression – a tutorial. Anal Chim Acta 185, 1–17.
Gibney, MJ, Walsh, M, Brennan, L, Roche, HM, German, JB & van Ommen, B (2005) Metabolomics in human nutrition: opportunities and challenges. Am J Clin Nutr 82, 497–503.
Günther, H (1995) NMR Spectroscopy: Basic Principles, Concepts and Applications in Chemistry, 2nd ed. Chichester: J. Wiley & Sons.
Harvey, LJ, Dainty, JR, Hollands, WJ, Bull, VJ, Beattie, JH, Venelinov, TI, Hoogewerff, JA, Davies, IM & Fairweather-Tait, SJ (2005) Use of mathematical modeling to study copper metabolism in humans. Am J Clin Nutr 81, 807–813.
Holmes, E, Foxall, PJD, Nicholson, JK, et al. (1994) Automatic data reduction and pattern recognition methods for analysis of 1H nuclear magnetic resonance spectra of human urine from normal and pathological states. Anal Biochem 220, 284–296.
Kochhar, S, Jacobs, DM, Ramadan, Z, Berruex, F, Fuerholz, A & Fay, LB (2006) Probing gender-specific metabolism differences in humans by nuclear magnetic resonance-based metabonomics. Anal Biochem 352, 274–281.
Leardi, R, Boggia, R & Terrile, M (1992) Genetic algorithms as a strategy for feature-selection. J Chemometrics 6, 267–281.
Lenz, EM, Bright, J, Wilson, ID, Hughes, A, Morrisson, J, Lindberg, H & Lockton, A (2004) Metabonomics, dietary influences and cultural differences: a 1H NMR-based study of urine samples obtained from healthy British and Swedish subjects. J Pharmaceut Biomed 36, 841–849.
Lenz, EM, Bright, J, Wilson, ID, Morgan, SR & Nash, AFP (2003) A H-1 NMR-based metabonomic study of urine and plasma samples obtained from healthy human subjects. J Pharmaceut Biomed 33, 1103–1115.
Lindon, JC, Nicholson, JK & Everett, JR (1999) NMR spectroscopy of biofluids. Ann Rep NMR Spectrosc 38, 2–87.
Pearson, K (1901) On lines and planes of closest fit to systems of points in space. Phil Mag 2, 559–572.
Seber, GAF (1984) Multivariate Observations. Chichester: J. Wiley & Sons.
Solanky, KS, Bailey, NJC, Beckwith-Hall, BM, Bingham, S, Davis, A, Holmes, E, Nicholson, JK & Cassidy, A (2005) Biofluid 1H NMR-based metabonomic techniques in nutrition research – metabolic effects of dietary isoflavones in humans. J Nutr Biochem 16, 236–244.
Solanky, KS, Bailey, NJC, Beckwith-Hall, BM, Davis, A, Bingham, S, Holmes, E, Nicholson, JK & Cassidy, A (2003) Application of biofluid 1H nuclear magnetic resonance-based metabonomic techniques for the analysis of the biochemical effects of dietary isoflavones on human plasma profile. Anal Biochem 323, 197–204.
Tapp, HS, Defernez, M & Kemsley, EK (2003) FTIR spectroscopy and multivariate analysis can distinguish the geographic origin of extra virgin olive oils. J Agr Food Chem 51, 6110–6115.
van den Berg, RA, Hoefsloot, HCJ, Westerhuis, JA, Smilde, AK & van der Werf, MJ (2006) Centering, scaling and transformations: improving the biological information content of metabolomics data. BMC Genomics 7, 142http://www.biomedcentral.com/1471-2164/7/142 .
Wang, Y, Tang, H, Nicholson, JK, Hylands, PJ, Sampson, J & Holmes, E (2005) A metabonomic strategy for the detection of the metabolic effects of chamomile (Matricaria recutita L.) ingestion. J Agric Food Chem 53, 191–196.
Westfall, PH & Young, SS (1993) Resampling-Based Multiple Testing. New York: J. Wiley & Sons.
Whitfield, PD, German, AJ & Noble, P-JM (2004) Metabolomics: an emerging post-genomic tool for nutrition. Br J Nutr 92, 549–555.
Wold, S, Martens, H & Wold, H (1982) The multivariate calibration problem in chemistry solved by the PLS method. In Lecture Notes in Mathematics, pp. 286–293. Heidelberg: Springer Verlag.
Wold, S, Ruhe, A, Wold, H & Dunn, WJ (1984) The collinearity problem in linear regression: the partial least squares (PLS) approach to generalized inverses. SIAM J Sci Stats Comput 5, 735–743.
Yoshida, H, Leardi, R, Funatsu, K & Varmuza, K (2001) Feature selection by genetic algorithms for mass spectral classifiers. Anal Chim Acta 446, 485–494.