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Download Hi-Res ImageDownload to MS-PowerPointCite This:Anal. Chem. 2006, 78, 13, 4281-4290
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Probabilistic Quotient Normalization as Robust Method to Account for Dilution of Complex Biological Mixtures. Application in 1H NMR Metabonomics

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F. Hoffman-La Roche Ltd, Pharmaceuticals Division, PRBD-E, Building 065/512, 4070 Basel, Switzerland
Cite this: Anal. Chem. 2006, 78, 13, 4281–4290
Publication Date (Web):May 28, 2006
https://doi.org/10.1021/ac051632c
Copyright © 2006 American Chemical Society
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Abstract

For the analysis of the spectra of complex biofluids, preprocessing methods play a crucial role in rendering the subsequent data analyses more robust and accurate. Normalization is a preprocessing method, which accounts for different dilutions of samples by scaling the spectra to the same virtual overall concentration. In the field of 1H NMR metabonomics integral normalization, which scales spectra to the same total integral, is the de facto standard. In this work, it is shown that integral normalization is a suboptimal method for normalizing spectra from metabonomic studies. Especially strong metabonomic changes, evident as massive amounts of single metabolites in samples, significantly hamper the integral normalization resulting in incorrectly scaled spectra. The probabilistic quotient normalization is introduced in this work. This method is based on the calculation of a most probable dilution factor by looking at the distribution of the quotients of the amplitudes of a test spectrum by those of a reference spectrum. Simulated spectra, spectra of urine samples from a metabonomic study with cyclosporin-A as the active compound, and spectra of more than 4000 samples of control animals demonstrate that the probabilistic quotient normalization is by far more robust and more accurate than the widespread integral normalization and vector length normalization.

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  64. Mattias Rantalainen, Jacob Tveiten Bjerrum, Jørgen Olsen, Ole Haagen Nielsen, and Yulan Wang . Integrative Transcriptomic and Metabonomic Molecular Profiling of Colonic Mucosal Biopsies Indicates a Unique Molecular Phenotype for Ulcerative Colitis. Journal of Proteome Research 2015, 14 (1) , 479-490. https://doi.org/10.1021/pr500699h
  65. Sabrina D. Lamour, Kirill A. Veselkov, Joram M. Posma, Emilie Giraud, Matthew E. Rogers, Simon Croft, Julian R. Marchesi, Elaine Holmes, Karin Seifert, and Jasmina Saric . Metabolic, Immune, and Gut Microbial Signals Mount a Systems Response to Leishmania major Infection. Journal of Proteome Research 2015, 14 (1) , 318-329. https://doi.org/10.1021/pr5008202
  66. Alma Villaseñor, James M. Kinross, Jia V. Li, Nicholas Penney, Richard H. Barton, Jeremy K. Nicholson, Ara Darzi, Coral Barbas, and Elaine Holmes . 1H NMR Global Metabolic Phenotyping of Acute Pancreatitis in the Emergency Unit. Journal of Proteome Research 2014, 13 (12) , 5362-5375. https://doi.org/10.1021/pr500161w
  67. Inês Lamego, Iola F. Duarte, M. Paula M. Marques, and Ana M. Gil . Metabolic Markers of MG-63 Osteosarcoma Cell Line Response to Doxorubicin and Methotrexate Treatment: Comparison to Cisplatin. Journal of Proteome Research 2014, 13 (12) , 6033-6045. https://doi.org/10.1021/pr500907d
  68. Sanna Byström, Burcu Ayoglu, Anna Häggmark, Nicholas Mitsios, Mun-Gwan Hong, Kimi Drobin, Björn Forsström, Claudia Fredolini, Mohsen Khademi, Sandra Amor, Mathias Uhlén, Tomas Olsson, Jan Mulder, Peter Nilsson, and Jochen M. Schwenk . Affinity Proteomic Profiling of Plasma, Cerebrospinal Fluid, and Brain Tissue within Multiple Sclerosis. Journal of Proteome Research 2014, 13 (11) , 4607-4619. https://doi.org/10.1021/pr500609e
  69. William M. B. Edmands, Pietro Ferrari, and Augustin Scalbert . Normalization to Specific Gravity Prior to Analysis Improves Information Recovery from High Resolution Mass Spectrometry Metabolomic Profiles of Human Urine. Analytical Chemistry 2014, 86 (21) , 10925-10931. https://doi.org/10.1021/ac503190m
  70. Yiman Wu and Liang Li . Dansylation Metabolite Assay: A Simple and Rapid Method for Sample Amount Normalization in Metabolomics. Analytical Chemistry 2014, 86 (19) , 9428-9433. https://doi.org/10.1021/ac503359v
  71. Shulei Lei, Laura Zavala-Flores, Aracely Garcia-Garcia, Renu Nandakumar, Yuting Huang, Nandakumar Madayiputhiya, Robert C. Stanton, Eric D. Dodds, Robert Powers, and Rodrigo Franco . Alterations in Energy/Redox Metabolism Induced by Mitochondrial and Environmental Toxins: A Specific Role for Glucose-6-Phosphate-Dehydrogenase and the Pentose Phosphate Pathway in Paraquat Toxicity. ACS Chemical Biology 2014, 9 (9) , 2032-2048. https://doi.org/10.1021/cb400894a
  72. Chaevien S. Clendinen, Brittany Lee-McMullen, Caroline M. Williams, Gregory S. Stupp, Krista Vandenborne, Daniel A. Hahn, Glenn A. Walter, and Arthur S. Edison . 13C NMR Metabolomics: Applications at Natural Abundance. Analytical Chemistry 2014, 86 (18) , 9242-9250. https://doi.org/10.1021/ac502346h
  73. Clément Pontoizeau, Laurent Mouchiroud, Laurent Molin, Adeline Mergoud-dit-Lamarche, Nicolas Dallière, Pierre Toulhoat, Bénédicte Elena-Herrmann, and Florence Solari . Metabolomics Analysis Uncovers That Dietary Restriction Buffers Metabolic Changes Associated with Aging in Caenorhabditis elegans. Journal of Proteome Research 2014, 13 (6) , 2910-2919. https://doi.org/10.1021/pr5000686
  74. Xin Zou, Elaine Holmes, Jeremy K. Nicholson, and Ruey Leng Loo . Statistical HOmogeneous Cluster SpectroscopY (SHOCSY): An Optimized Statistical Approach for Clustering of 1H NMR Spectral Data to Reduce Interference and Enhance Robust Biomarkers Selection. Analytical Chemistry 2014, 86 (11) , 5308-5315. https://doi.org/10.1021/ac500161k
  75. Bradley Worley and Robert Powers . MVAPACK: A Complete Data Handling Package for NMR Metabolomics. ACS Chemical Biology 2014, 9 (5) , 1138-1144. https://doi.org/10.1021/cb4008937
  76. Gregory D. Tredwell, Jessica A. Miller, H.-H. Sherry Chow, Patricia A. Thompson, and Hector C. Keun . Metabolomic Characterization of Nipple Aspirate Fluid by 1H NMR Spectroscopy and GC-MS. Journal of Proteome Research 2014, 13 (2) , 883-889. https://doi.org/10.1021/pr400924k
  77. István PelczerCristine HaJoseph G. Lelinho. Comprehensive Nuclear Magnetic Resonance Analysis of Honey. 2014,,, 135-148. https://doi.org/10.1021/bk-2014-1167.ch010
  78. Timothy J. Ragan, Andrew P. Bailey, Alex P. Gould, and Paul C. Driscoll . Volume Determination with Two Standards Allows Absolute Quantification and Improved Chemometric Analysis of Metabolites by NMR from Submicroliter Samples. Analytical Chemistry 2013, 85 (24) , 12046-12054. https://doi.org/10.1021/ac403111s
  79. I. F. Duarte, A. F. Ladeirinha, I. Lamego, A. M. Gil, L. Carvalho, I. M. Carreira, and J. B. Melo . Potential Markers of Cisplatin Treatment Response Unveiled by NMR Metabolomics of Human Lung Cells. Molecular Pharmaceutics 2013, 10 (11) , 4242-4251. https://doi.org/10.1021/mp400335k
  80. Yanhua Chen, Guoqing Shen, Ruiping Zhang, Jiuming He, Yi Zhang, Jing Xu, Wei Yang, Xiaoguang Chen, Yongmei Song, and Zeper Abliz . Combination of Injection Volume Calibration by Creatinine and MS Signals’ Normalization to Overcome Urine Variability in LC-MS-Based Metabolomics Studies. Analytical Chemistry 2013, 85 (16) , 7659-7665. https://doi.org/10.1021/ac401400b
  81. Toby J. Athersuch, Shahid Malik, Aalim Weljie, Jack Newton, and Hector C. Keun . Evaluation of 1H NMR Metabolic Profiling Using Biofluid Mixture Design. Analytical Chemistry 2013, 85 (14) , 6674-6681. https://doi.org/10.1021/ac400449f
  82. Marina Blazquez, Aitor Carretero, James K. Ellis, Toby J. Athersuch, Rachel Cavill, Timothy M. D. Ebbels, Hector C. Keun, José V. Castell, Agustín Lahoz, and Roque Bort . A Combination of Transcriptomics and Metabolomics Uncovers Enhanced Bile Acid Biosynthesis in HepG2 Cells Expressing CCAAT/Enhancer-Binding Protein β (C/EBPβ), Hepatocyte Nuclear Factor 4α (HNF4α), and Constitutive Androstane Receptor (CAR). Journal of Proteome Research 2013, 12 (6) , 2732-2741. https://doi.org/10.1021/pr400085n
  83. Sílvia O. Diaz, António S. Barros, Brian J. Goodfellow, Iola F. Duarte, Eulália Galhano, Cristina Pita, Maria do Céu Almeida, Isabel M. Carreira, and Ana M. Gil . Second Trimester Maternal Urine for the Diagnosis of Trisomy 21 and Prediction of Poor Pregnancy Outcomes. Journal of Proteome Research 2013, 12 (6) , 2946-2957. https://doi.org/10.1021/pr4002355
  84. Fangcong Dong, Lulu Zhang, Fuhua Hao, Huiru Tang, and Yulan Wang . Systemic Responses of Mice to Dextran Sulfate Sodium-Induced Acute Ulcerative Colitis Using 1H NMR Spectroscopy. Journal of Proteome Research 2013, 12 (6) , 2958-2966. https://doi.org/10.1021/pr4002383
  85. Ying Zhao, Junfang Wu, Jia V. Li, Ning-Yi Zhou, Huiru Tang, and Yulan Wang . Gut Microbiota Composition Modifies Fecal Metabolic Profiles in Mice. Journal of Proteome Research 2013, 12 (6) , 2987-2999. https://doi.org/10.1021/pr400263n
  86. Nuria M. de Castro, Parveen Yaqoob, Mónica de la Fuente, Isabel Baeza, and Sandrine P. Claus . Premature Impairment of Methylation Pathway and Cardiac Metabolic Dysfunction in fa/fa Obese Zucker Rats. Journal of Proteome Research 2013, 12 (4) , 1935-1945. https://doi.org/10.1021/pr400025y
  87. Anthony D. Maher, Benjamin Hayes, Benjamin Cocks, Leah Marett, William J Wales, and Simone J. Rochfort . Latent Biochemical Relationships in the Blood–Milk Metabolic Axis of Dairy Cows Revealed by Statistical Integration of 1H NMR Spectroscopic Data. Journal of Proteome Research 2013, 12 (3) , 1428-1435. https://doi.org/10.1021/pr301056q
  88. Yevgeniy Izrayelit, Steven L. Robinette, Neelanjan Bose, Stephan H. von Reuss, and Frank C. Schroeder . 2D NMR-Based Metabolomics Uncovers Interactions between Conserved Biochemical Pathways in the Model Organism Caenorhabditis elegans. ACS Chemical Biology 2013, 8 (2) , 314-319. https://doi.org/10.1021/cb3004644
  89. Sílvia O. Diaz, António S. Barros, Brian J. Goodfellow, Iola F. Duarte, Isabel M. Carreira, Eulália Galhano, Cristina Pita, Maria do Céu Almeida, and Ana M. Gil . Following Healthy Pregnancy by Nuclear Magnetic Resonance (NMR) Metabolic Profiling of Human Urine. Journal of Proteome Research 2013, 12 (2) , 969-979. https://doi.org/10.1021/pr301022e
  90. Alexandros Pechlivanis, Sarantos Kostidis, Ploutarchos Saraslanidis, Anatoli Petridou, George Tsalis, Kirill Veselkov, Emmanuel Mikros, Vassilis Mougios, and Georgios A. Theodoridis . 1H NMR Study on the Short- and Long-Term Impact of Two Training Programs of Sprint Running on the Metabolic Fingerprint of Human Serum. Journal of Proteome Research 2013, 12 (1) , 470-480. https://doi.org/10.1021/pr300846x
  91. Chongyang Huang, Hehua Lei, Xiuju Zhao, Huiru Tang, and Yulan Wang . Metabolic Influence of Acute Cyadox Exposure on Kunming Mice. Journal of Proteome Research 2013, 12 (1) , 537-545. https://doi.org/10.1021/pr301033a
  92. Joram M. Posma, Isabel Garcia-Perez, Maria De Iorio, John C. Lindon, Paul Elliott, Elaine Holmes, Timothy M. D. Ebbels, and Jeremy K. Nicholson . Subset Optimization by Reference Matching (STORM): An Optimized Statistical Approach for Recovery of Metabolic Biomarker Structural Information from 1H NMR Spectra of Biofluids. Analytical Chemistry 2012, 84 (24) , 10694-10701. https://doi.org/10.1021/ac302360v
  93. Yiman Wu and Liang Li . Determination of Total Concentration of Chemically Labeled Metabolites as a Means of Metabolome Sample Normalization and Sample Loading Optimization in Mass Spectrometry-Based Metabolomics. Analytical Chemistry 2012, 84 (24) , 10723-10731. https://doi.org/10.1021/ac3025625
  94. Muireann Coen, Peter M. Rademacher, Wei Zou, Michael Scott, Patricia E. Ganey, Robert Roth, and Sidney D. Nelson . Comparative NMR-Based Metabonomic Investigation of the Metabolic Phenotype Associated with Tienilic Acid and Tienilic Acid Isomer. Chemical Research in Toxicology 2012, 25 (11) , 2412-2422. https://doi.org/10.1021/tx3002803
  95. Isabel Garcia-Perez, Alma Villaseñor, Anisha Wijeyesekera, Joram M. Posma, Zhirong Jiang, Jeremiah Stamler, Peter Aronson, Robert Unwin, Coral Barbas, Paul Elliott, Jeremy Nicholson, and Elaine Holmes . Urinary Metabolic Phenotyping the slc26a6 (Chloride–Oxalate Exchanger) Null Mouse Model. Journal of Proteome Research 2012, 11 (9) , 4425-4435. https://doi.org/10.1021/pr2012544
  96. Katharine Cunningham, Sandrine P. Claus, John C. Lindon, Elaine Holmes, Jeremy R. Everett, Jeremy K. Nicholson, and Muireann Coen . Pharmacometabonomic Characterization of Xenobiotic and Endogenous Metabolic Phenotypes That Account for Inter-individual Variation in Isoniazid-Induced Toxicological Response. Journal of Proteome Research 2012, 11 (9) , 4630-4642. https://doi.org/10.1021/pr300430u
  97. Sabrina D. Lamour, Beak-San Choi, Hector C. Keun, Ingrid Müller, and Jasmina Saric . Metabolic Characterization of Leishmania major Infection in Activated and Nonactivated Macrophages.. Journal of Proteome Research 2012, 11 (8) , 4211-4222. https://doi.org/10.1021/pr3003358
  98. Anthony D. Maher, Chantal Coles, Jason White, John F. Bateman, Emily S. Fuller, Dan Burkhardt, Christopher B. Little, Martin Cake, Richard Read, Matthew B. McDonagh, and Simone Jane Rochfort . 1H NMR Spectroscopy of Serum Reveals Unique Metabolic Fingerprints Associated with Subtypes of Surgically Induced Osteoarthritis in Sheep. Journal of Proteome Research 2012, 11 (8) , 4261-4268. https://doi.org/10.1021/pr300368h
  99. Neil MacKinnon, Wencheng Ge, Amjad P. Khan, Bagganahalli S. Somashekar, Pratima Tripathi, Javed Siddiqui, John T. Wei, Arul M. Chinnaiyan, Thekkelnaycke M. Rajendiran, and Ayyalusamy Ramamoorthy . Variable Reference Alignment: An Improved Peak Alignment Protocol for NMR Spectral Data with Large Intersample Variation. Analytical Chemistry 2012, 84 (12) , 5372-5379. https://doi.org/10.1021/ac301327k
  100. Verena Hoerr, Lori Zbytnuik, Caroline Leger, Patrick P.C. Tam, Paul Kubes, and Hans J. Vogel . Gram-negative and Gram-Positive Bacterial Infections Give Rise to a Different Metabolic Response in a Mouse Model. Journal of Proteome Research 2012, 11 (6) , 3231-3245. https://doi.org/10.1021/pr201274r
  101. Louic S. Vermeer, Gilbert O. Fruhwirth, Pahini Pandya, Tony Ng, and A. James Mason . NMR Metabolomics of MTLn3E Breast Cancer Cells Identifies a Role for CXCR4 in Lipid and Choline Regulation. Journal of Proteome Research 2012, 11 (5) , 2996-3003. https://doi.org/10.1021/pr300111x
  102. Anisha Wijeyesekera, Colin Selman, Richard H. Barton, Elaine Holmes, Jeremy K. Nicholson, and Dominic J. Withers . Metabotyping of Long-Lived Mice using 1H NMR Spectroscopy. Journal of Proteome Research 2012, 11 (4) , 2224-2235. https://doi.org/10.1021/pr2010154
  103. Muireann Coen, Françoise Goldfain-Blanc, Gaëlle Rolland-Valognes, Bernard Walther, Donald G. Robertson, Elaine Holmes, John C. Lindon, and Jeremy K. Nicholson . Pharmacometabonomic Investigation of Dynamic Metabolic Phenotypes Associated with Variability in Response to Galactosamine Hepatotoxicity. Journal of Proteome Research 2012, 11 (4) , 2427-2440. https://doi.org/10.1021/pr201161f
  104. Judith M. Fonville, Claire Carter, Olivier Cloarec, Jeremy K. Nicholson, John C. Lindon, Josephine Bunch, and Elaine Holmes . Robust Data Processing and Normalization Strategy for MALDI Mass Spectrometric Imaging. Analytical Chemistry 2012, 84 (3) , 1310-1319. https://doi.org/10.1021/ac201767g
  105. Silke S. Heinzmann, Claire A. Merrifield, Serge Rezzi, Sunil Kochhar, John C. Lindon, Elaine Holmes, and Jeremy K. Nicholson . Stability and Robustness of Human Metabolic Phenotypes in Response to Sequential Food Challenges. Journal of Proteome Research 2012, 11 (2) , 643-655. https://doi.org/10.1021/pr2005764
  106. Renaud Mestdagh, Marc-Emmanuel Dumas, Serge Rezzi, Sunil Kochhar, Elaine Holmes, Sandrine P. Claus, and Jeremy K. Nicholson . Gut Microbiota Modulate the Metabolism of Brown Adipose Tissue in Mice. Journal of Proteome Research 2012, 11 (2) , 620-630. https://doi.org/10.1021/pr200938v
  107. Melissa L. Whitfield Åslund, Heather McShane, Myrna J. Simpson, André J. Simpson, Joann K. Whalen, William H. Hendershot, and Geoffrey I. Sunahara . Earthworm Sublethal Responses to Titanium Dioxide Nanomaterial in Soil Detected by 1H NMR Metabolomics. Environmental Science & Technology 2012, 46 (2) , 1111-1118. https://doi.org/10.1021/es202327k
  108. Martina Vermathen, Mattia Marzorati, Daniel Baumgartner, Claudia Good, and Peter Vermathen . Investigation of Different Apple Cultivars by High Resolution Magic Angle Spinning NMR. A Feasibility Study. Journal of Agricultural and Food Chemistry 2011, 59 (24) , 12784-12793. https://doi.org/10.1021/jf203733u
  109. Maja Neiman, Jesper J. Hedberg, Pierre R. Dönnes, Ina Schuppe-Koistinen, Stephan Hanschke, Ralf Schindler, Mathias Uhlén, Jochen M. Schwenk, and Peter Nilsson . Plasma Profiling Reveals Human Fibulin-1 as Candidate Marker for Renal Impairment. Journal of Proteome Research 2011, 10 (11) , 4925-4934. https://doi.org/10.1021/pr200286c
  110. Jang-Eun Lee, Bum-Jin Lee, Jeong-ah Hwang, Kwang-Sup Ko, Jin-Oh Chung, Eun-Hee Kim, Sang-Jun Lee, and Young-Shick Hong . Metabolic Dependence of Green Tea on Plucking Positions Revisited: A Metabolomic Study. Journal of Agricultural and Food Chemistry 2011, 59 (19) , 10579-10585. https://doi.org/10.1021/jf202304z
  111. William M. B. Edmands, Olaf P. Beckonert, Cinzia Stella, Alison Campbell, Brian G. Lake, John C. Lindon, Elaine Holmes, and Nigel J. Gooderham . Identification of Human Urinary Biomarkers of Cruciferous Vegetable Consumption by Metabonomic Profiling. Journal of Proteome Research 2011, 10 (10) , 4513-4521. https://doi.org/10.1021/pr200326k
  112. Jonathan R. Swann, Kieran M. Tuohy, Peter Lindfors, Duncan T. Brown, Glenn R. Gibson, Ian D. Wilson, James Sidaway, Jeremy K. Nicholson, and Elaine Holmes . Variation in Antibiotic-Induced Microbial Recolonization Impacts on the Host Metabolic Phenotypes of Rats. Journal of Proteome Research 2011, 10 (8) , 3590-3603. https://doi.org/10.1021/pr200243t
  113. Kirill A. Veselkov, Lisa K. Vingara, Perrine Masson, Steven L. Robinette, Elizabeth Want, Jia V. Li, Richard H. Barton, Claire Boursier-Neyret, Bernard Walther, Timothy M. Ebbels, István Pelczer, Elaine Holmes, John C. Lindon, and Jeremy K. Nicholson . Optimized Preprocessing of Ultra-Performance Liquid Chromatography/Mass Spectrometry Urinary Metabolic Profiles for Improved Information Recovery. Analytical Chemistry 2011, 83 (15) , 5864-5872. https://doi.org/10.1021/ac201065j
  114. Young-Shick Hong, Clara Cilindre, Gérard Liger-Belair, Philippe Jeandet, Norbert Hertkorn, and Philippe Schmitt-Kopplin . Metabolic Influence of Botrytis cinerea Infection in Champagne Base Wine. Journal of Agricultural and Food Chemistry 2011, 59 (13) , 7237-7245. https://doi.org/10.1021/jf200664t
  115. Ji-Hyun Shin, Ji-Young Yang, Bo-Young Jeon, Yoo Jeong Yoon, Sang-Nae Cho, Yeon-Ho Kang, Do Hyun Ryu, and Geum-Sook Hwang . 1H NMR-based Metabolomic Profiling in Mice Infected with Mycobacterium tuberculosis. Journal of Proteome Research 2011, 10 (5) , 2238-2247. https://doi.org/10.1021/pr101054m
  116. Helen C. Poynton, Nadine S. Taylor, Joshua Hicks, Kimberly Colson, Sarah Chan, Candace Clark, Leona Scanlan, Alexandre V. Loguinov, Chris Vulpe, and Mark R. Viant . Metabolomics of Microliter Hemolymph Samples Enables an Improved Understanding of the Combined Metabolic and Transcriptional Responses of Daphnia magna to Cadmium. Environmental Science & Technology 2011, 45 (8) , 3710-3717. https://doi.org/10.1021/es1037222
  117. Andrew D. Southam, Anke Lange, Adam Hines, Elizabeth M. Hill, Yoshinao Katsu, Taisen Iguchi, Charles R. Tyler, and Mark R. Viant . Metabolomics Reveals Target and Off-Target Toxicities of a Model Organophosphate Pesticide to Roach (Rutilus rutilus): Implications for Biomonitoring. Environmental Science & Technology 2011, 45 (8) , 3759-3767. https://doi.org/10.1021/es103814d
  118. Anthony D Maher, Lucette A. Cysique, Bruce J. Brew, and Caroline D. Rae . Statistical Integration of 1H NMR and MRS Data from Different Biofluids and Tissues Enhances Recovery of Biological Information from Individuals with HIV-1 infection. Journal of Proteome Research 2011, 10 (4) , 1737-1745. https://doi.org/10.1021/pr1010263
  119. Caroline J. Sands, Muireann Coen, Timothy M. D. Ebbels, Elaine Holmes, John C. Lindon, and Jeremy K. Nicholson . Data-Driven Approach for Metabolite Relationship Recovery in Biological 1H NMR Data Sets Using Iterative Statistical Total Correlation Spectroscopy. Analytical Chemistry 2011, 83 (6) , 2075-2082. https://doi.org/10.1021/ac102870u
  120. Juan Li, Gene Wijffels, Yihua Yu, Lars K. Nielsen, Dominic O. Niemeyer, Andrew D. Fisher, Drewe M. Ferguson, and Horst Joachim Schirra . Altered Fatty Acid Metabolism in Long Duration Road Transport: An NMR-based Metabonomics Study in Sheep. Journal of Proteome Research 2011, 10 (3) , 1073-1087. https://doi.org/10.1021/pr100862t
  121. Steven L. Robinette, Ramadan Ajredini, Hasan Rasheed, Abdulrahman Zeinomar, Frank C. Schroeder, Aaron T. Dossey, and Arthur S. Edison . Hierarchical Alignment and Full Resolution Pattern Recognition of 2D NMR Spectra: Application to Nematode Chemical Ecology. Analytical Chemistry 2011, 83 (5) , 1649-1657. https://doi.org/10.1021/ac102724x
  122. Alessia Lodi, Stefano Tiziani, Farhat L. Khanim, Mark T. Drayson, Ulrich L. Günther, Christopher M. Bunce, and Mark R. Viant . Hypoxia Triggers Major Metabolic Changes in AML Cells without Altering Indomethacin-Induced TCA Cycle Deregulation. ACS Chemical Biology 2011, 6 (2) , 169-175. https://doi.org/10.1021/cb900300j
  123. Rudolf Schicho, Alsu Nazyrova, Rustem Shaykhutdinov, Gavin Duggan, Hans J. Vogel, and Martin Storr . Quantitative Metabolomic Profiling of Serum and Urine in DSS-Induced Ulcerative Colitis of Mice by 1H NMR Spectroscopy. Journal of Proteome Research 2010, 9 (12) , 6265-6273. https://doi.org/10.1021/pr100547y
  124. Ivan K. S. Yap, Ian J. Brown, Queenie Chan, Anisha Wijeyesekera, Isabel Garcia-Perez, Magda Bictash, Ruey Leng Loo, Marc Chadeau-Hyam, Timothy Ebbels, Maria De Iorio, Elaine Maibaum, Liancheng Zhao, Hugo Kesteloot, Martha L. Daviglus, Jeremiah Stamler, Jeremy K. Nicholson, Paul Elliott, and Elaine Holmes . Metabolome-Wide Association Study Identifies Multiple Biomarkers that Discriminate North and South Chinese Populations at Differing Risks of Cardiovascular Disease: INTERMAP Study. Journal of Proteome Research 2010, 9 (12) , 6647-6654. https://doi.org/10.1021/pr100798r
  125. Jang-Eun Lee, Bum-Jin Lee, Jin-Oh Chung, Jeong-Ah Hwang, Sang-Jun Lee, Cherl-Ho Lee, and Young-Shick Hong . Geographical and Climatic Dependencies of Green Tea (Camellia sinensis) Metabolites: A 1H NMR-Based Metabolomics Study. Journal of Agricultural and Food Chemistry 2010, 58 (19) , 10582-10589. https://doi.org/10.1021/jf102415m
  126. Kirill A. Veselkov, Valeriy I. Pahomov, John C. Lindon, Vladimir S. Volynkin, Derek Crockford, George S. Osipenko, David B. Davies, Richard H. Barton, Jung-Wook Bang, Elaine Holmes and Jeremy K. Nicholson . A Metabolic Entropy Approach for Measurements of Systemic Metabolic Disruptions in Patho-Physiological States. Journal of Proteome Research 2010, 9 (7) , 3537-3544. https://doi.org/10.1021/pr1000576
  127. Rachel Cavill, Jasmin K. Sidhu, Witold Kilarski, Sophie Javerzat, Martin Hagedorn, Timothy, M. D. Ebbels, Andreas Bikfalvi and Hector C. Keun . A Combined Metabonomic and Transcriptomic Approach to Investigate Metabolism during Development in the Chick Chorioallantoic Membrane. Journal of Proteome Research 2010, 9 (6) , 3126-3134. https://doi.org/10.1021/pr100033t
  128. Judith M. Fonville, Anthony D. Maher, Muireann Coen, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson. Evaluation of Full-Resolution J-Resolved 1H NMR Projections of Biofluids for Metabonomics Information Retrieval and Biomarker Identification. Analytical Chemistry 2010, 82 (5) , 1811-1821. https://doi.org/10.1021/ac902443k
  129. James K. Ellis, Pui Hei Chan, Tatyana Doktorova, Toby J. Athersuch, Rachel Cavill, Tamara Vanhaecke, Vera Rogiers, Mathieu Vinken, Jeremy K. Nicholson, Timothy M. D. Ebbels and Hector C. Keun . Effect of the Histone Deacetylase Inhibitor Trichostatin A on the Metabolome of Cultured Primary Hepatocytes. Journal of Proteome Research 2010, 9 (1) , 413-419. https://doi.org/10.1021/pr9007656
  130. Jang-Eun Lee, Geum-Sook Hwang, Cherl-Ho Lee and Young-Shick Hong . Metabolomics Reveals Alterations in Both Primary and Secondary Metabolites by Wine Bacteria. Journal of Agricultural and Food Chemistry 2009, 57 (22) , 10772-10783. https://doi.org/10.1021/jf9028442
  131. Steven L. Robinette, Kirill A. Veselkov, Eszter Bohus, Muireann Coen, Hector C. Keun, Timothy M. D. Ebbels, Olaf Beckonert, Elaine C. Holmes, John C. Lindon and Jeremy K. Nicholson. Cluster Analysis Statistical Spectroscopy Using Nuclear Magnetic Resonance Generated Metabolic Data Sets from Perturbed Biological Systems. Analytical Chemistry 2009, 81 (16) , 6581-6589. https://doi.org/10.1021/ac901240j
  132. Shucha Zhang, Cheng Zheng, Ian R. Lanza, K. Sreekumaran Nair, Daniel Raftery and Olga Vitek . Interdependence of Signal Processing and Analysis of Urine 1H NMR Spectra for Metabolic Profiling. Analytical Chemistry 2009, 81 (15) , 6080-6088. https://doi.org/10.1021/ac900424c
  133. Caroline J. Sands, Muireann Coen, Anthony D. Maher, Timothy M. D. Ebbels, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson. Statistical Total Correlation Spectroscopy Editing of 1H NMR Spectra of Biofluids: Application to Drug Metabolite Profile Identification and Enhanced Information Recovery. Analytical Chemistry 2009, 81 (15) , 6458-6466. https://doi.org/10.1021/ac900828p
  134. Samantha L. Hughes, Jacob G. Bundy, Elizabeth J. Want, Peter Kille and Stephen R. Stürzenbaum . The Metabolomic Responses of Caenorhabditis elegans to Cadmium Are Largely Independent of Metallothionein Status, but Dominated by Changes in Cystathionine and Phytochelatins. Journal of Proteome Research 2009, 8 (7) , 3512-3519. https://doi.org/10.1021/pr9001806
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