METABONOMICS AS A CLINICAL TOOL OF ANALYSIS: LC-MS APPROACHES

REFERENCES

• Lindon , J. C. ; Holmes , E. ; Bollard , M. E. ; Stanley , E. G. ; Nicholson , J. K. Metabonomics Technologies and Their Applications in Physiological Monitoring, Drug Safety Assessment and Disease Diagnosis . Biomarkers 2004 , 9 , 1 – 31 .
   PubMed Web of Science ®Google Scholar
• Robertson , D. G. ; Reily , M. D. ; Sigler , R. E. ; Wells , D. F. ; Paterson , D. A. ; Braden , T. K. Metabonomics: Evaluation of Nuclear Magnetic Resonance (NMR) and Pattern Recognition Technology for Rapid in vivo Screening of Liver and Kidney Toxicants . Toxicol. Sci. 2000 , 57 , 326 – 337 .
   PubMed Web of Science ®Google Scholar
• Lemberger , T. Systems Biology in Human Health and Disease . Mol. Syst. Biol. 2007 , 3 , 1 – 2 .
   Web of Science ®Google Scholar
• Lindon , J. C. ; Holmes , E. ; Nicholson , J. K. Metabonomics Techniques and Applications to Pharmaceutical Research & Development . Pharm. Res. 2006 , 23 , 1075 – 1088 .
   PubMed Web of Science ®Google Scholar
• Wilson , I. D. ; Plumb , R. ; Granger , J. ; Major , H. ; Williams , R. ; Lenz , E. M. HPLC-MS-based Methods for the Study of Metabonomics. J. Chromatogr. B 2005, 817, 67–76.
   PubMed Web of Science ®Google Scholar
• Tang , H. ; Wang , Y. Metabonomics: A Revolution in Progress . Shengwu Huaxue Yu Shengwu Wuli Jinzhan 2006 , 33 , 401 – 417 .
   Google Scholar
• Plumb , R. S. ; Stumpf , C. L. ; Gorenstein , M. V. ; Castro-Perez , J. M. ; Dear , G. J. ; Anthony , M. ; Sweatman , B. C. ; Connor , S. C. ; Haselden , J. N. Metabonomics: The Use of Electrospray Mass Spectrometry Coupled to Reversed-Phase Liquid Chromatography Shows Potential for the Screening of Rat Urine in Drug Development . Rapid Commun. Mass Spectrum 2002 , 16 , 1991 – 1996 .
   PubMed Web of Science ®Google Scholar
• Nicholson , J. K. ; Lindon , J. C. ; Holmes , E. “Metabonomics:” Understanding the Metabolic Responses of Living Systems to Pathophysiological Stimuli via Multivariate Statistical Analysis of Biological NMR Spectroscopic Data . Xenobiotica 1999 , 29 , 1181 – 1189 .
   PubMed Web of Science ®Google Scholar
• Gavaghan , C. L. ; Holmes , E. ; Lenz , E. ; Wilson , I. D. ; Nicholson , J. K. An NMR-based Metabonomic Approach to Investigate the Biochemical Consequences of Genetic Strain Differences: Application to the c57bl10j and alpk:Apfcd Mouse . FEBS Lett. 2000 , 484 , 169 – 174 .
   PubMed Web of Science ®Google Scholar
• Serkova , N. Pattern Recognition and Biomarker Validation Using Quantitative 1H-NMR based Metabolomics. Abstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, Sept. 10–14, 2006:ANYL-208.
   Google Scholar
• Robertson , D. G. Metabonomics in Toxicology: A Review . Toxicol. Sci. 2005 , 85 , 809 – 822 .
   PubMed Web of Science ®Google Scholar
• Fiehn , O. Combining Genomics, Metabolome Analysis, and Biochemical Modelling to Understand Metabolic Networks . Comp. Funct. Genom. 2001 , 2 , 155 – 168 .
   PubMed Web of Science ®Google Scholar
• Pham-Tuan , H. ; Kaskavelis , L. ; Daykin , C. A. ; Janssen , H-G. Method Development in High-Performance Liquid Chromatography for High-Throughput Profiling and Metabonomic Studies of Biofluid Samples . J. Chromatogr. B 2003 , 789 , 283 – 301 .
   PubMed Web of Science ®Google Scholar
• Castrillo , J. I. ; Hayes , A. ; Mohammed , S. ; Gaskell , S. J. ; Oliver , S. G. An Optimized Protocol for Metabolome Analysis in Yeast Using Direct Infusion Electrospray Mass Spectrometry . Phytochemistry 2003 , 62 , 929 – 937 .
   PubMed Web of Science ®Google Scholar
• Idborg-Bjoerkman , H. ; Edlund , P-O. ; Kvalheim , O. M. ; Schuppe-Koistinen , I. ; Jacobsson , S. P. Screening of Biomarkers in Rat Urine Using LC/Electrospray Ionization-MS and Two-Way Data Analysis . Anal. Chem. 2003 , 75 , 4784 – 4792 .
   PubMed Web of Science ®Google Scholar
• Williams , R. E. ; Lenz , E. M. ; Evans , J. A. ; Wilson , I. D. ; Granger , J. H. ; Plumb , R. S. ; Stumpf , C. L. A Combined 1H NMR and HPLC-MS-based Metabonomic Study of Urine from Obese (fa/fa) Zucker and Normal Wistar-derived Rats . J. Pharm. Biomed. Anal. 2005 , 38 , 465 – 471 .
   PubMed Web of Science ®Google Scholar
• Nicholson , J. K. ; Foxall , P. J. ; Spraul , M. ; Farrant , R. D. ; Lindon , J. C. 750 MHz 1H and 1H-13C NMR Spectroscopy of Human Blood Plasma . Anal. Chem. 1995 , 67 , 793 .
   PubMed Web of Science ®Google Scholar
• Ala-Korpela, M: 1H NMR Spectroscopy of Human Blood Plasma . Progr. Nucl. Magnet. Reson. Spectrosc. 1995 , 27 , 475 .
   Web of Science ®Google Scholar
• Liu , M. ; Nicholson , J. K. ; Parkinson , J. A. ; Lindon , J. C. Measurement of Biomolecular Diffusion Coefficients in Blood Plasma Using Two-Dimensional 1H-1H Diffusion-Edited Total-Correlation NMR Spectroscopy . Anal. Chem. 1997 , 69 , 1504 – 1509 .
   PubMed Web of Science ®Google Scholar
• Constantinou , M. A. ; Papakonstantinou , E. ; Benaki , D. ; Spraul , M. ; Shulpis , K. ; Koupparis , M. A. ; Mikros , E. Application of Nuclear Magnetic Resonance Spectroscopy Combined with Principal Component Analysis in Detecting Inborn Errors of Metabolism Using Blood Spots: A Metabonomic Approach . Anal. Chim. Acta 2004 , 511 , 303 – 312 .
   Web of Science ®Google Scholar
• Van , Q. N. Chmurny , G. N. ; Veenstra , T. D. The Depletion of Protein Signals in Metabonomics Analysis with the Wet-CPMG Pulse Sequence . Biochem. Biophys. Res. Commun. 2003 , 301 , 952 – 959 .
   PubMed Web of Science ®Google Scholar
• Aranibar , N. ; Ott , K-H. ; Roongta , V. ; Mueller , L. Metabolomic Analysis Using Optimized NMR and Statistical Methods . Anal. Biochem. 2006 , 355 , 62 – 70 .
   PubMed Web of Science ®Google Scholar
• Smallcombe , S. H. ; Patt , S. L. ; Keifer , P. A. Wet Solvent Suppression and its Applications to LC NMR and High-Resolution NMR Spectroscopy . J. Magn. Reson. 1995 , 117 , 295 – 303 .
   Web of Science ®Google Scholar
• Piotto , M. ; Saudek , V. ; Sklenář , V. Gradient-tailored Excitation for Single-Quantum NMR Spectroscopy of Aqueous Solutions . J. Biomolec. NMR 1992 , 2 , 661 – 665 .
   PubMed Web of Science ®Google Scholar
• Price , K. E. ; Vandaveer , S. S. ; Lunte , C. E. ; Larive , C. K. Tissue-targeted Metabonomics: Metabolic Profiling by Microdialysis Sampling and Microcoil NMR . J. Pharm. Biomed. Anal. 2005 , 38 , 904 – 909 .
   PubMed Web of Science ®Google Scholar
• Corkery , L. J. ; Pang , H. ; Schneider , B. B. ; Covey , T. R. ; Siu , K. W. M. Automated Nanospray Using Chip-based Emitters for the Quantitative Analysis of Pharmaceutical Compounds . J. Amer. Soc. Mass Spectrom. 2005 , 16 , 798 .
   Web of Science ®Google Scholar
• Lafaye , A. ; Junot , C. ; Ramounet-le Gall , B. ; Fritsch , P. ; Tabet , J-C. ; Ezan , E. Metabolite Profiling in Rat Urine by Liquid Chromatography/Electrospray Ion Trap Mass Spectrometry. Application to the Study of Heavy Metal Toxicity. Rapid Commun. Mass Spectrom. 2003, 17, 2541–2549.
   PubMed Web of Science ®Google Scholar
• Plumb , R. ; Granger , J. ; Stumpf , C. ; Wilson , I. D. ; Evans , J. A. ; Lenz , E. M. Metabonomic Analysis of Mouse Urine by Liquid-Chromatography-Time of Flight Mass Spectrometry (LC-TOFMS): Detection of strain, Diurnal and Gender Differences . Analyst 2003 , 128 , 819 – 823 .
   PubMed Web of Science ®Google Scholar
• Boernsen , K. O. ; Gatzek , S. ; Imbert , G. Controlled Protein Precipitation in Combination with Chip-based Nanospray Infusion Mass Spectrometry. An Approach for Metabolomics Profiling of Plasma . Anal. Chem. 2005 , 77 , 7255 – 7264 .
   PubMed Web of Science ®Google Scholar
• Wang , P. ; Sun , H. ; Lv , H. ; Sun , W. ; Yuan , Y. ; Han , Y. ; Wang , D. ; Zhang , A. ; Wang , X. Thyroxine and Reserpine-induced Changes in Metabolic Profiles of Rat Urine and the Therapeutic Effect of Liu Wei di Huang Wan Detected by UPLC-HDMS . J. Pharmaceut. Biomed. Anal. 2010 , 53 , 631 – 645 .
   PubMed Web of Science ®Google Scholar
• Chen , T. ; Yao , W-f. ; Zhang , L. ; Ding , A-w. UPLC-TOF-MS based Metabonomic Study of ccl4-induced Rat-Plasma Liver Injury . Zhongguo Shiyan Fangjixue Zazhi 2010 , 16 , 98 – 101 .
   Google Scholar
• Xia , Y-Q. ; Patel , S. ; Bakhtiar , R. ; Franklin , R. B. ; Doss , G. A. Identification of a New Source of Interference Leached from Polypropylene Tubes in Mass-Selective Analysis . J. Amer. Soc. Mass Spectrom. 2005 , 16 , 802 .
   Web of Science ®Google Scholar
• Iwasaki , Y. ; Ishii , Y. ; Ito , R. ; Saito , K. ; Nakazawa , H. New Approaches for Analysis of Metabolism Compounds in Hydrophilic Interaction Chromatography . J. Liq. Chromatogr. Relat. Technol. 2007 , 30 , 2117 – 2126 .
   Web of Science ®Google Scholar
• Kanani , H. H. ; Klapa , M. I. Data Correction Strategy for Metabolomics Analysis Using Gas Chromatography-Mass Spectrometry . Metab. Eng. 2007 , 9 , 39 – 51 .
   PubMed Web of Science ®Google Scholar
• Majors , R. E. Current Trends in HPLC Column Usage . LCGC North Amer. 2007 , 25 , 532 , 534, 536–538, 540, 542, 544 .
   Web of Science ®Google Scholar
• Boersema , P. J. ; Divecha , N. ; Heck , A. J. R. ; Mohammed , S. Evaluation and Optimization of ZIC-HILIC-RP as an Alternative Mudpit Strategy . J. Proteome Res. 2007 , 6 , 937 – 946 .
   PubMed Web of Science ®Google Scholar
• Hemstrom , P. ; Irgum , K. Hydrophilic Interaction Chromatography . J. Sep. Sci. 2006 , 29 , 1784 – 1821 .
   PubMed Web of Science ®Google Scholar
• Zywicki , B. ; Catchpole , G. ; Draper , J. ; Fiehn , O. Comparison of Rapid Liquid Chromatography-Electrospray Ionization-Tandem Mass Spectrometry Methods for Determination of Glycoalkaloids in Transgenic Field-Grown Potatoes . Anal. Biochem. 2005 , 336 , 178 – 186 .
   PubMed Web of Science ®Google Scholar
• Daykin , C. A. ; Foxall , P. J. D. ; Connor , S. C. ; Lindon , J. C. ; Nicholson , J. K. The Comparison of Plasma Deproteinization Methods for the Detection of low-Molecular-Weight Metabolites by 1H Nuclear Magnetic Resonance Spectroscopy . Anal. Biochem. 2002 , 304 , 220 – 230 .
   PubMed Web of Science ®Google Scholar
• Souverain , S. ; Rudaz , S. ; Veuthey , J. L. Protein Precipitation for the Analysis of a Drug Cocktail in Plasma by LC-ESI-MS . J. Pharm. Biomed. Anal. 2004 , 35 , 913 – 920 .
   PubMed Web of Science ®Google Scholar
• Srinivasan , K. ; Wang , P. ; Eley , A. T. ; White , C. A. ; Bartlett , M. G. Liquid chromatography-Tandem Mass Spectrometry Analysis of Cocaine and its Metabolites from Blood, Amniotic Fluid, Placental and Fetal Tissues: Study of the Metabolism and Distribution of Cocaine in Pregnant Rats . J. Chromatogr. B 2000 , 745 , 287 – 303 .
   PubMed Web of Science ®Google Scholar
• Souverain , S. ; Rudaz , S. ; Veuthey , J-L. Matrix Effect in LC-ESI-MS and LC-APCI-MS with Off-line and On-line Extraction Procedures . J. Chromatogr. A 2004 , 1058 , 61 – 66 .
   PubMed Web of Science ®Google Scholar
• Forshed , J. ; Torgrip Ralf , J. O. ; Aberg , K. M. ; Karlberg , B. ; Lindberg , J. ; Jacobsson , S. P. A Comparison of Methods for Alignment of NMR Peaks in the Context of Cluster Analysis . J. Pharm. Biomed. Anal. 2005 , 38 , 824 – 832 .
   PubMed Web of Science ®Google Scholar
• Lenz , E. M. ; Bright , J. ; Wilson , I. D. ; Morgan , S. R. ; Nash , A. F. P. A 1H NMR-based Metabonomic Study of Urine and Plasma Samples Obtained from Healthy Human Subjects . J. Pharm. Biomed. Anal. 2003 , 33 , 1103 – 1115 .
   PubMed Web of Science ®Google Scholar
• Lenz , E. M. ; Bright , J. ; Knight , R. ; Wilson , I. D. ; Major , H. Cyclosporin A-induced Changes in Endogenous Metabolites in Rat Urine: A Metabonomic Investigation Using High-Field 1H NMR Spectroscopy, HPLC-TOF/MS and Chemometrics . J. Pharm. Biomed. Anal 2004 , 35 , 599 – 608 .
   PubMed Web of Science ®Google Scholar
• Lauridsen , M. ; Hansen Steen , H. ; Jaroszewski Jerzy , W. ; Cornett , C. Human Urine as test Material in 1H NMR-based Metabonomics: Recommendations for Sample Preparation and Storage . Anal. Chem. 2007 , 79 , 1181 – 1186 .
   PubMed Web of Science ®Google Scholar
• Miyazono , Y. ; Harada , K. ; Sugiyama , K. ; Ueno , M. ; Torii , M. ; Kato , I. ; Matsuura , H. ; Hirata , K. Toxicological Characterization of n-methyl-n-nitrosourea-induced Cataract in Rats by LC/MS-based Metabonomic Analysis. J. Appl. Toxicol. 2011, 31, 655–662.
   PubMed Web of Science ®Google Scholar
• Lian , J-S. ; Liu , W. ; Hao , S-R. ; Guo , Y-Z. ; Huang , H-J. ; Chen , D-Y. ; Xie , Q. ; Pan , X-P. ; Xu , W. ; Yuan , W-X. ; Li , L-J. ; Huang , J-R. A Serum Metabonomic Study on the Difference between Alcohol and HBV-induced Liver Cirrhosis by Ultraperformance Liquid Chromatography Coupled to Mass Spectrometry plus Quadrupole Time-of-Flight Mass Spectrometry . Chin. Med. J. (Beijing, China, English Edition) 2011 , 124 , 1367 – 1373 .
   PubMed Web of Science ®Google Scholar
• Reemtsma , T. The Use of Liquid Chromatography-Atmospheric Pressure Ionization-Mass Spectrometry in Water Analysis – Part ii: Obstacles . Trends Anal. Chem. 2001 , 20 , 533 – 542 .
   Web of Science ®Google Scholar
• Niessen , W. M. A. Advances in Instrumentation in Liquid Chromatography-Mass Spectrometry and Related Liquid-Introduction Techniques . J. Chromatogr. A 1998 , 794 , 407 – 435 .
   PubMed Web of Science ®Google Scholar
• Niessen , W. M. A. Progress in Liquid Chromatography-Mass Spectrometry Instrumentation and its Impact on High-Throughput Screening . J. Chromatogr. A 2003 , 1000 , 413 – 436 .
   PubMed Web of Science ®Google Scholar
• Scigelova , M. ; Makarov , A. Orbitrap Mass Analyzer – Overview and Applications in Proteomics . Pract. Proteomics 2006 , 1 , 16 – 21 .
   Web of Science ®Google Scholar
• Hu , Q. ; Noll , R. J. ; Li , H. ; Makarov , A. ; Hardman , M. ; Graham Cooks , R. The Orbitrap: A New Mass Spectrometer . J. Mass Spectrom. 2005 , 40 , 430 – 443 .
   PubMed Web of Science ®Google Scholar
• Breitling , R. ; Pitt , A. R. ; Barrett , M. P. Precision Mapping of the Metabolome . Trends Biotechnol. 2006 , 24 , 543 – 548 .
   PubMed Web of Science ®Google Scholar
• Erickson , B. Linear Ion Trap/Orbitrap Mass Spectrometer . Anal. Chem. 2006 , 78 , 2089 .
   PubMed Web of Science ®Google Scholar
• Makarov , A. ; Denisov , E. ; Lange , O. ; Horning , S. Dynamic Range of Mass Accuracy in LTQ Orbitrap Hybrid Mass Spectrometer . J. Amer. Soc. Mass Spectrom. 2006 , 17 , 977 – 982 .
   PubMed Web of Science ®Google Scholar
• Hardman , M. ; Makarov , A. A. Interfacing the Orbitrap Mass Analyzer to an Electrospray Ion Source . Anal. Chem. 2003 , 75 , 1699 – 1705 .
   PubMed Web of Science ®Google Scholar
• Nielen , M. W. F. ; Van Engelen , M. C. ; Zuiderent , R. ; Ramaker , R. Screening and Confirmation Criteria for Hormone Residue Analysis Using Liquid Chromatography Accurate Mass Time-of-Flight, Fourier Transform Ion Cyclotron Resonance and Orbitrap Mass Spectrometry Techniques . Anal. Chim Acta 2007 , 586 , 122 – 129 .
   PubMed Web of Science ®Google Scholar
• Cooks , R. G. ; Takats , Z. ; Ouyang , Z. ; Noll , R. J. Advances in Mass Spectrometry Instrumentation with Potential Impact in Biology. Abstracts, 36th Central Regional Meeting of the American Chemical Society, Indianapolis, IN, June 2–4, 2004:INV-335.
   Google Scholar
• Lim , H-K. ; Chen , J. ; Sensenhauser , C. ; Cook , K. ; Subrahmanyam , V. Metabolite Identification by Data-dependent Accurate Mass Spectrometric Analysis at Resolving Power of 60 000 in External Calibration Mode Using an LTQ/Orbitrap . Rapid Commun. Mass. 2007 , 21 , 1821 – 1832 .
   Web of Science ®Google Scholar
• Makarov , A. ; Muenster , H. Breakthrough Technology for Bottom-up Proteomics and Small Molecule Research . Amer. Lab. 2006 , 38 , 32 – 34 .
   Web of Science ®Google Scholar
• Qi , Y. ; Qu , L. ; Lou , Z. ; Chai , Y. ; Zhang , W. ; Wu , Y. ; Fan , G. Metabonomic Investigation on Plasma Samples of Liver Transplanted Rats . Analyt. Lett. 2011 , 44 , 2406 – 2416 .
   Web of Science ®Google Scholar
• Liu , J. ; Wu , Q-f. ; Sun , B. ; Zhou , S-y. ; Yu , S-g. ; Dong , F-t. ; Yan , X-z. Metabolic Changes in Plasma of Patients with Functional Dyspepsia Using GC-MS . Junshi Yixue 2011 , 35 , 454 – 458 .
   Google Scholar
• Shurubor , Y. I. ; Paolucci , U. ; Krasnikov , B. F. ; Matson , W. R. ; Kristal , B. S. Analytical Precision, Biological Variation, and Mathematical Normalization in High Data Density Metabolomics . Metabolomics 2005 , 1 , 75 – 85 .
   Web of Science ®Google Scholar
• Webb-Robertson , B-JM. ; Lowry , D. F. ; Jarman , K. H. ; Harbo , S. J. ; Meng , Q. R. ; Fuciarelli , A. F. ; Pounds , J. G. ; Lee , K. M. A Study of Spectral Integration and Normalization in NMR-based Metabonomic Analyses . J. Pharm. Biomed. Anal. 2005 , 39 , 830 – 836 .
   PubMed Web of Science ®Google Scholar
• Schnackenberg , L. K. ; Sun , J. ; Espandiari , P. ; Holland Ricky , D. ; Hanig , J. ; Beger , R. D. Metabonomics Evaluations of Age-related Changes in the Urinary Compositions of Male Sprague Dawley Rats and Effects of Data Normalization Methods on Statistical and Quantitative Analysis . BMC Bioinform. 2007 , 8 Suppl 7 , S3 .
   PubMed Web of Science ®Google Scholar
• Craig , A. ; Cloarec , O. ; Holmes , E. ; Nicholson , J. K. ; Lindon , J. C. Scaling and Normalization Effects in NMR Spectroscopic Metabonomic Data Sets . Anal. Chem. 2006 , 78 , 2262 – 2267 .
   PubMed Web of Science ®Google Scholar
• Kazmi , S. A. ; Ghosh , S. ; Shin , D-G. ; Hill , D. W. ; Grant , D. F. Alignment of High-Resolution Mass Spectra: Development of a Heuristic Approach for Metabolomics . Metabolomics 2006 , 2 , 75 – 83 .
   Web of Science ®Google Scholar
• Csenki , L. ; Alm , E. ; Torgrip , R. J. O. ; Aaberg , K. M. ; Nord , L. I. ; Schuppe-Koistinen , I. ; Lindberg , J. Proof of Principle of a Generalized Fuzzy Hough Transform Approach to Peak Alignment of One-dimensional 1H NMR Data. Anal. Bioanal. Chem. 2007, 389, 875–885.
   PubMed Web of Science ®Google Scholar
• Zheng , M. ; Lu , P. ; Liu , Y. ; Pease , J. ; Usuka , J. ; Liao , G. ; Peltz , G. 2D NMR Metabonomic Analysis: A Novel Method for Automated Peak Alignment . Bioinformatics 2007 , 23 , 2926 – 2933 .
   PubMed Web of Science ®Google Scholar
• Bryant , F. B. ; Yarnold , P. R. Principal-Components Analysis and Exploratory and Confirmatory Factor Analysis in Reading and Understanding Multivariate Statistics . Grimm , L. G. , Yarnold , P. R. , Eds.; American Psychological Association : Washington , 1995, Ch. 4 , pp. 99 – 136 .
   Google Scholar
• Urbano , M. ; Luque de Castro , M. D. ; Perez , P. M. ; Garcia-Olmo , J. ; Gomez-Nieto , M. A. Ultraviolet-visible Spectroscopy and Pattern Recognition Methods for Differentiation and Classification of Wines . Food Chem. 2006 , 97 , 166 – 175 .
   Web of Science ®Google Scholar
• Zhang , Q. ; Wang , G. ; Du , Y. ; Zhu , L. A. J. GC/MS Analysis of the Rat Urine for Metabonomic Research . J. Chromatogr. B 2007 , 854 , 20 – 25 .
   PubMed Web of Science ®Google Scholar
• Carrier , D. ; Eckers , C. ; Arnoult , T. ; Thurston , T. ; Major , H. Finding Key Impurities in Different Manufacturing Routes of a Drug Substance Using Liquid Chromatography/Mass Spectrometry Followed by Principal Components Analysis . Rapid Commun. Mass Spectrom. 2007 , 21 , 3946 – 3948 .
   PubMed Web of Science ®Google Scholar
• Solanky , K. S. ; Bailey , N. J. C. ; Beckwith-Hall , B. M. ; Davis , A. ; Binghamm , S. ; Holmes , E. ; Nicholson , J. K. ; Cassidy , A. 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. 2003 , 323 , 197 – 204 .
   PubMed Web of Science ®Google Scholar
• Gavaghan , C. L. ; Wilson , I. D. ; Nicholson , J. K. Physiological Variation in Metabolic Phenotyping and Functional Genomic Studies: Use of Orthogonal Signal Correction and PLS-DA . FEBS Lett. 2002 , 530 , 191 – 196 .
   PubMed Web of Science ®Google Scholar
• Wold , S. ; Sjostrom , M. ; Eriksson , L. PLS-Regression: A Basic Tool of Chemometrics . Chemom. Intell. Lab. Syst. 2001 , 58 , 109 – 130 .
   Web of Science ®Google Scholar
• Idborg , H. ; Zamani , L. ; Edlund , P-O. ; Schuppe-Koistinen , I. ; Jacobsson , S. P. Metabolic Fingerprinting of Rat Urine by LC/MS Part 1. Analysis by Hydrophilic Interaction Liquid Chromatography-Electrospray Ionization Mass Spectrometry . J. Chromatogr. B 2005 , 828 , 9 – 13 .
   PubMed Web of Science ®Google Scholar
• Peng , L. ; Farkas , T. Analysis of Basic Compounds by Reversed-Phase Liquid Chromatography-Electrospray Mass Spectrometry in High-pH Mobile Phases . J. Chromatogr. A 2008 , 1179 , 131 – 144 .
   PubMed Web of Science ®Google Scholar
• Boettcher , C. ; Roepenack-Lahaye , Ev. ; Willscher , E. ; Scheel , D. ; Clemens , S. Evaluation of Matrix Effects in Metabolite Profiling Based on Capillary Liquid Chromatography Electrospray Ionization Quadrupole Time-of-Flight Mass Spectrometry . Anal. Chem. 2007 , 79 , 1507 – 1513 .
   PubMed Web of Science ®Google Scholar
• Wagner , S. ; Scholz , K. ; Sieber , M. ; Kellert , M. ; Voelkel , W. Tools in Metabonomics: An Integrated Validation Approach for LC-MS Metabolic Profiling of Mercapturic Acids in Human Urine . Anal. Chem. 2007 , 79 , 2918 – 2926 .
   PubMed Web of Science ®Google Scholar
• Tanaka , Y. ; Higashi , T. ; Rakwal , R. ; Wakida , S-I. ; Iwahashi , H. Quantitative Analysis of Sulfur-related Metabolites During Cadmium Stress Response in Yeast by Capillary Electrophoresis-Mass Spectrometry . J. Pharm. Biomed. Anal. 2007 , 44 , 608 – 613 .
   PubMed Web of Science ®Google Scholar
• Viant , M. R. ; Ludwig , C. ; Rhodes , S. ; Gunther , U. L. ; Allaway , D. Validation of a Urine Metabolome Fingerprint in Dog for Phenotypic Classification . Metabolomics 2007 , 3 , 453 – 463 .
   Web of Science ®Google Scholar
• Amano , H. ; Maruyama , K. ; Naka , M. ; Tanaka , T. Target Validation in Hypoxia-induced Vascular Remodeling Using Transcriptome/Metabolome Analysis . Pharmacogenomics J. 2003 , 3 , 183 – 188 .
   PubMed Web of Science ®Google Scholar
• Antti , H. ; Ebbels , T. M. D. ; Keun , H. C. ; Bollard , M. E. ; Beckonert , O. ; Lindon , J. C. ; Nicholson , J. K. ; Holmes , E. Statistical Experimental Design and Partial Least Squares Regression Analysis of Biofluid Metabonomic NMR and Clinical Chemistry Data for Screening of Adverse Drug Effects . Chemom. Intell. Lab. Syst. 2004 , 73 , 139 – 149 .
   Web of Science ®Google Scholar
• Chen , M. ; Su , M. ; Zhao , L. ; Jiang , J. ; Liu , P. ; Cheng , J. ; Lai , Y. ; Liu , Y. ; Jia , W. Metabonomic Study of Aristolochic Acid-induced Nephrotoxicity in Rats . J. Proteome Res. 2006 , 5 , 995 – 1002 .
   PubMed Web of Science ®Google Scholar
• Bijlsma , S. ; Bobeldijk , I. ; Verheij , E. R. ; Ramaker , R. ; Kochhar , S. ; Macdonald , I. A. ; Van Ommen , B. ; Smilde , A. K. Large-Scale Human Metabolomics Studies: A Strategy for Data (pre-) Processing and Validation . Anal. Chem. 2006 , 78 , 567 – 574 .
   PubMed Web of Science ®Google Scholar
• Ebbels , T. M. D. ; Keun , H. C. ; Beckonert , O. P. ; Bollard , M. E. ; Lindon , J. C. ; Holmes , E. ; Nicholson , J. K. Prediction and Classification of Drug Toxicity Using Probabilistic Modeling of Temporal Metabolic Data: The Consortium on Metabonomic Toxicology Screening Approach. J. Proteome Res. 2007, 6, 4407–4422.
   PubMed Web of Science ®Google Scholar
• Rubingh , C. M. ; Bijlsma , S. ; Derks , E. P. P. A. ; Bobeldijk , I. ; Verheij , E. R. ; Kochhar , S. ; Smilde , A. K. Assessing the Performance of Statistical Validation Tools for Megavariate Metabolomics Data . Metabolomics 2006 , 2 , 53 – 61 .
   PubMed Web of Science ®Google Scholar
• Griffiths , W. J. ; Jonsson , A. P. ; Liu , S. ; Rai , D. K. ; Wang , Y. Electrospray and Tandem Mass Spectrometry in Biochemistry . Biochem. J. 2001 , 355 , 545 – 561 .
   PubMed Web of Science ®Google Scholar