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Statistical Total Correlation Spectroscopy:  An Exploratory Approach for Latent Biomarker Identification from Metabolic 1H NMR Data Sets

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Biological Chemistry Section, Faculty of Medicine, Biomedical Sciences Division, Imperial College London, South Kensington, London, U.K., Research Group of Chemometrics, Institute of Chemistry, Umeå University, Umeå, Sweden, and The Wellcome Trust Centre for Human Genetics, University of Oxford, Oxford, U.K.
Cite this: Anal. Chem. 2005, 77, 5, 1282–1289
Publication Date (Web):January 25, 2005
https://doi.org/10.1021/ac048630x
Copyright © 2005 American Chemical Society
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Abstract

We describe here the implementation of the statistical total correlation spectroscopy (STOCSY) analysis method for aiding the identification of potential biomarker molecules in metabonomic studies based on NMR spectroscopic data. STOCSY takes advantage of the multicollinearity of the intensity variables in a set of spectra (in this case 1H NMR spectra) to generate a pseudo-two-dimensional NMR spectrum that displays the correlation among the intensities of the various peaks across the whole sample. This method is not limited to the usual connectivities that are deducible from more standard two-dimensional NMR spectroscopic methods, such as TOCSY. Moreover, two or more molecules involved in the same pathway can also present high intermolecular correlations because of biological covariance or can even be anticorrelated. This combination of STOCSY with supervised pattern recognition and particularly orthogonal projection on latent structure−discriminant analysis (O-PLS-DA) offers a new powerful framework for analysis of metabonomic data. In a first step O-PLS-DA extracts the part of NMR spectra related to discrimination. This information is then cross-combined with the STOCSY results to help identify the molecules responsible for the metabolic variation. To illustrate the applicability of the method, it has been applied to 1H NMR spectra of urine from a metabonomic study of a model of insulin resistance based on the administration of a carbohydrate diet to three different mice strains (C57BL/6Oxjr, BALB/cOxjr, and 129S6/SvEvOxjr) in which a series of metabolites of biological importance can be conclusively assigned and identified by use of the STOCSY approach.

†

 Imperial College London.

‡

 Umeå University.

§

 University of Oxford.

*

 Corresponding author. Tel.:  +44-207-594-3195. E-mail:  [email protected]

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  65. 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
  66. 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
  67. 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
  68. Steven L. Robinette, John C. Lindon, and Jeremy K. Nicholson . Statistical Spectroscopic Tools for Biomarker Discovery and Systems Medicine. Analytical Chemistry 2013, 85 (11) , 5297-5303. https://doi.org/10.1021/ac4007254
  69. Guoxiang Xie, Xin Li, Houkai Li, and Wei Jia . Toward Personalized Nutrition: Comprehensive Phytoprofiling and Metabotyping. Journal of Proteome Research 2013, 12 (4) , 1547-1559. https://doi.org/10.1021/pr301222b
  70. Claire L. Boulangé, Sandrine P. Claus, Chieh J. Chou, Sebastiano Collino, Ivan Montoliu, Sunil Kochhar, Elaine Holmes, Serge Rezzi, Jeremy K. Nicholson, Marc E. Dumas, and François-Pierre J. Martin . Early Metabolic Adaptation in C57BL/6 Mice Resistant to High Fat Diet Induced Weight Gain Involves an Activation of Mitochondrial Oxidative Pathways. Journal of Proteome Research 2013, 12 (4) , 1956-1968. https://doi.org/10.1021/pr400051s
  71. 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
  72. Beatriz Jiménez, Reza Mirnezami, James Kinross, Olivier Cloarec, Hector C. Keun, Elaine Holmes, Robert D. Goldin, Paul Ziprin, Ara Darzi, and Jeremy K. Nicholson . 1H HR-MAS NMR Spectroscopy of Tumor-Induced Local Metabolic “Field-Effects” Enables Colorectal Cancer Staging and Prognostication. Journal of Proteome Research 2013, 12 (2) , 959-968. https://doi.org/10.1021/pr3010106
  73. 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
  74. 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
  75. 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
  76. Jochen Hochrein, Matthias S. Klein, Helena U. Zacharias, Juan Li, Gene Wijffels, Horst Joachim Schirra, Rainer Spang, Peter J. Oefner, and Wolfram Gronwald . Performance Evaluation of Algorithms for the Classification of Metabolic 1H NMR Fingerprints. Journal of Proteome Research 2012, 11 (12) , 6242-6251. https://doi.org/10.1021/pr3009034
  77. Soumita Ghosh, Arjun Sengupta, Shobhona Sharma, and Haripalsingh M. Sonawat . Metabolic Fingerprints of Serum, Brain, and Liver Are Distinct for Mice with Cerebral and Noncerebral Malaria: A 1H NMR Spectroscopy-Based Metabonomic Study. Journal of Proteome Research 2012, 11 (10) , 4992-5004. https://doi.org/10.1021/pr300562m
  78. Sofia Moco, François-Pierre J. Martin, and Serge Rezzi . Metabolomics View on Gut Microbiome Modulation by Polyphenol-rich Foods. Journal of Proteome Research 2012, 11 (10) , 4781-4790. https://doi.org/10.1021/pr300581s
  79. 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
  80. 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
  81. Liping Zhao, Jeremy K. Nicholson, Aiping Lu, Zhengtao Wang, Huiru Tang, Elaine Holmes, Jian Shen, Xu Zhang, Jia V. Li, and John C. Lindon . Targeting the Human Genome–Microbiome Axis for Drug Discovery: Inspirations from Global Systems Biology and Traditional Chinese Medicine. Journal of Proteome Research 2012, 11 (7) , 3509-3519. https://doi.org/10.1021/pr3001628
  82. Agnes Ernst, Dan Ma, Isabel Garcia-Perez, Tsz M. Tsang, Wolfgang Kluge, Emanuel Schwarz, Paul C. Guest, Elaine Holmes, Zoltan Sarnyai, and Sabine Bahn . Molecular Validation of the Acute Phencyclidine Rat Model for Schizophrenia: Identification of Translational Changes in Energy Metabolism and Neurotransmission. Journal of Proteome Research 2012, 11 (7) , 3704-3714. https://doi.org/10.1021/pr300197d
  83. 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
  84. Keiko Okushita, Eisuke Chikayama, and Jun Kikuchi . Solubilization Mechanism and Characterization of the Structural Change of Bacterial Cellulose in Regenerated States through Ionic Liquid Treatment. Biomacromolecules 2012, 13 (5) , 1323-1330. https://doi.org/10.1021/bm300537k
  85. 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
  86. Kanchan Sonkar, Rudra N. Purusottam, and Neeraj Sinha . Metabonomic Study of Host–Phage Interaction by Nuclear Magnetic Resonance- and Statistical Total Correlation Spectroscopy-Based Analysis. Analytical Chemistry 2012, 84 (9) , 4063-4070. https://doi.org/10.1021/ac300096j
  87. Mathieu Gaudin, Laurent Imbert, Danielle Libong, Pierre Chaminade, Alain Brunelle, David Touboul, Olivier Laprévote. Atmospheric Pressure Photoionization as a Powerful Tool for Large-Scale Lipidomic Studies. Journal of the American Society for Mass Spectrometry 2012, 23 (5) , 869-879. https://doi.org/10.1021/jasms.8b04278
  88. 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
  89. Laetitia Shintu, Régis Baudoin, Vincent Navratil, Jean-Matthieu Prot, Clément Pontoizeau, Marianne Defernez, Benjamin J. Blaise, Céline Domange, Alexandre R. Péry, Pierre Toulhoat, Cécile Legallais, Céline Brochot, Eric Leclerc, and Marc-Emmanuel Dumas . Metabolomics-on-a-Chip and Predictive Systems Toxicology in Microfluidic Bioartificial Organs. Analytical Chemistry 2012, 84 (4) , 1840-1848. https://doi.org/10.1021/ac2011075
  90. Steven L. Robinette, Rafael Brüschweiler, Frank C. Schroeder, and Arthur S. Edison . NMR in Metabolomics and Natural Products Research: Two Sides of the Same Coin. Accounts of Chemical Research 2012, 45 (2) , 288-297. https://doi.org/10.1021/ar2001606
  91. 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
  92. Yuan Tian, Limin Zhang, Yulan Wang, and Huiru Tang . Age-Related Topographical Metabolic Signatures for the Rat Gastrointestinal Contents. Journal of Proteome Research 2012, 11 (2) , 1397-1411. https://doi.org/10.1021/pr2011507
  93. Anthony D. Maher, Judith M. Fonville, Muireann Coen, John C. Lindon, Caroline D. Rae, and Jeremy K. Nicholson . Statistical Total Correlation Spectroscopy Scaling for Enhancement of Metabolic Information Recovery in Biological NMR Spectra. Analytical Chemistry 2012, 84 (2) , 1083-1091. https://doi.org/10.1021/ac202720f
  94. Siwei Wei, Jian Zhang, Lingyan Liu, Tao Ye, G. A. Nagana Gowda, Fariba Tayyari, and Daniel Raftery . Ratio Analysis Nuclear Magnetic Resonance Spectroscopy for Selective Metabolite Identification in Complex Samples. Analytical Chemistry 2011, 83 (20) , 7616-7623. https://doi.org/10.1021/ac201625f
  95. 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
  96. 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
  97. Kerem Bingol and Rafael Brüschweiler . Deconvolution of Chemical Mixtures with High Complexity by NMR Consensus Trace Clustering. Analytical Chemistry 2011, 83 (19) , 7412-7417. https://doi.org/10.1021/ac201464y
  98. Benjamin J. Blaise, Vincent Navratil, Lyndon Emsley, and Pierre Toulhoat . Orthogonal Filtered Recoupled-STOCSY to Extract Metabolic Networks Associated with Minor Perturbations from NMR Spectroscopy. Journal of Proteome Research 2011, 10 (9) , 4342-4348. https://doi.org/10.1021/pr200489n
  99. Xiaoyan Pan, Martin Wilson, Ladan Mirbahai, Carmel McConville, Theodoros N. Arvanitis, Julian L. Griffin, Risto A. Kauppinen, and Andrew C. Peet . In Vitro Metabonomic Study Detects Increases in UDP-GlcNAc and UDP-GalNAc, as Early Phase Markers of Cisplatin Treatment Response in Brain Tumor Cells. Journal of Proteome Research 2011, 10 (8) , 3493-3500. https://doi.org/10.1021/pr200114v
  100. Sílvia O. Diaz, Joana Pinto, Gonçalo Graça, Iola F. Duarte, António S. Barros, Eulália Galhano, Cristina Pita, Maria do Céu Almeida, Brian J. Goodfellow, Isabel M. Carreira, and Ana M. Gil . Metabolic Biomarkers of Prenatal Disorders: An Exploratory NMR Metabonomics Study of Second Trimester Maternal Urine and Blood Plasma. Journal of Proteome Research 2011, 10 (8) , 3732-3742. https://doi.org/10.1021/pr200352m
  101. 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
  102. 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
  103. Erwin Garcia, Chris Andrews, Jia Hua, Hyung L. Kim, Dinesh K. Sukumaran, Thomas Szyperski, and Kunle Odunsi . Diagnosis of Early Stage Ovarian Cancer by 1H NMR Metabonomics of Serum Explored by Use of a Microflow NMR Probe. Journal of Proteome Research 2011, 10 (4) , 1765-1771. https://doi.org/10.1021/pr101050d
  104. 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
  105. Bernhard Schattka, Murray Alexander, Sarah Low Ying, Angela Man, and R. Anthony Shaw. Metabolic Fingerprinting of Biofluids by Infrared Spectroscopy: Modeling and Optimization of Flow Rates for Laminar Fluid Diffusion Interface Sample Preconditioning. Analytical Chemistry 2011, 83 (2) , 555-562. https://doi.org/10.1021/ac102338n
  106. James M. Kinross, Nawar Alkhamesi, Richard H. Barton, David B. Silk, Ivan K. S. Yap, Ara W. Darzi, Elaine Holmes, and Jeremy K. Nicholson. Global Metabolic Phenotyping in an Experimental Laparotomy Model of Surgical Trauma. Journal of Proteome Research 2011, 10 (1) , 277-287. https://doi.org/10.1021/pr1003278
  107. Adam W. Barb, John N. Glushka, and James H. Prestegard. Kinetics of Neuraminidase Action on Glycoproteins by One- and Two-Dimensional NMR. Journal of Chemical Education 2011, 88 (1) , 95-97. https://doi.org/10.1021/ed900054b
  108. Alexandros Pechlivanis, Sarantos Kostidis, Ploutarchos Saraslanidis, Anatoli Petridou, George Tsalis, Vassilis Mougios, Helen G. Gika, Emmanuel Mikros, and Georgios A. Theodoridis . 1H NMR-Based Metabonomic Investigation of the Effect of Two Different Exercise Sessions on the Metabolic Fingerprint of Human Urine. Journal of Proteome Research 2010, 9 (12) , 6405-6416. https://doi.org/10.1021/pr100684t
  109. 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
  110. Benjamin J. Blaise, Vincent Navratil, Céline Domange, Laetitia Shintu, Marc-Emmanuel Dumas, Bénédicte Elena-Herrmann, Lyndon Emsley and Pierre Toulhoat . Two-Dimensional Statistical Recoupling for the Identification of Perturbed Metabolic Networks from NMR Spectroscopy. Journal of Proteome Research 2010, 9 (9) , 4513-4520. https://doi.org/10.1021/pr1002615
  111. Ekaterina Nevedomskaya, Axel Meissner, Sibel Goraler, Monique de Waard, Yanto Ridwan, Gerben Zondag, Ingrid van der Pluijm, André M. Deelder and Oleg A. Mayboroda . Metabolic Profiling of Accelerated Aging ERCC1d/− Mice. Journal of Proteome Research 2010, 9 (7) , 3680-3687. https://doi.org/10.1021/pr100210k
  112. Ivan K. S. Yap, Manya Angley, Kirill A. Veselkov, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson . Urinary Metabolic Phenotyping Differentiates Children with Autism from Their Unaffected Siblings and Age-Matched Controls. Journal of Proteome Research 2010, 9 (6) , 2996-3004. https://doi.org/10.1021/pr901188e
  113. Maria Vinaixa, Miguel Ángel Rodríguez, Anna Rull, Raúl Beltrán, Cinta Bladé, Jesús Brezmes, Nicolau Cañellas, Jorge Joven and Xavier Correig . Metabolomic Assessment of the Effect of Dietary Cholesterol in the Progressive Development of Fatty Liver Disease. Journal of Proteome Research 2010, 9 (5) , 2527-2538. https://doi.org/10.1021/pr901203w
  114. Manjunatha Reddy G. N. and Stefano Caldarelli. Demixing of Severely Overlapping NMR Spectra through Multiple-Quantum NMR. Analytical Chemistry 2010, 82 (8) , 3266-3269. https://doi.org/10.1021/ac100009y
  115. Yulan Wang, James C. Carolan, FuHua Hao, Jeremy K. Nicholson, Thomas L. Wilkinson and Angela E. Douglas. Integrated Metabonomic−Proteomic Analysis of an Insect−Bacterial Symbiotic System. Journal of Proteome Research 2010, 9 (3) , 1257-1267. https://doi.org/10.1021/pr9007392
  116. Eisuke Chikayama, Yasuyo Sekiyama, Mami Okamoto, Yumiko Nakanishi, Yuuri Tsuboi, Kenji Akiyama, Kazuki Saito, Kazuo Shinozaki and Jun Kikuchi . Statistical Indices for Simultaneous Large-Scale Metabolite Detections for a Single NMR Spectrum. Analytical Chemistry 2010, 82 (5) , 1653-1658. https://doi.org/10.1021/ac9022023
  117. 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
  118. 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
  119. I. Garcia-Perez, A. Couto Alves, S. Angulo, J. V. Li, J. Utzinger, T. M. D. Ebbels, C. Legido-Quigley, J. K. Nicholson, E. Holmes and C. Barbas . Bidirectional Correlation of NMR and Capillary Electrophoresis Fingerprints: A New Approach to Investigating Schistosoma mansoni Infection in a Mouse Model. Analytical Chemistry 2010, 82 (1) , 203-210. https://doi.org/10.1021/ac901728w
  120. Joanna Teul, Francisco J. Rupérez, Antonia Garcia, Julie Vaysse, Stéphane Balayssac, Véronique Gilard, Myriam Malet-Martino, Jose Luis Martin-Ventura, Luis Miguel Blanco-Colio, José Tuñón, Jesús Egido and Coral Barbas . Improving Metabolite Knowledge in Stable Atherosclerosis Patients by Association and Correlation of GC-MS and 1H NMR Fingerprints. Journal of Proteome Research 2009, 8 (12) , 5580-5589. https://doi.org/10.1021/pr900668v
  121. Yulan Wang, Shu-Hua Xiao, Jian Xue, Burton H. Singer, Jürg Utzinger and Elaine Holmes. Systems Metabolic Effects of a Necator americanus Infection in Syrian Hamster. Journal of Proteome Research 2009, 8 (12) , 5442-5450. https://doi.org/10.1021/pr900711j
  122. Muireann Coen, Elizabeth J. Want, T. Andrew Clayton, Cynthia M. Rhode, Young Shick Hong, Hector C. Keun, Glenn H. Cantor, Alan L. Metz, Donald G. Robertson, Michael D. Reily, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson . Mechanistic Aspects and Novel Biomarkers of Responder and Non-Responder Phenotypes in Galactosamine-Induced Hepatitis. Journal of Proteome Research 2009, 8 (11) , 5175-5187. https://doi.org/10.1021/pr9005266
  123. Rayane Mohamed, Emmanuel Varesio, Gordana Ivosev, Lyle Burton, Ron Bonner and Gérard Hopfgartner . Comprehensive Analytical Strategy for Biomarker Identification based on Liquid Chromatography Coupled to Mass Spectrometry and New Candidate Confirmation Tools. Analytical Chemistry 2009, 81 (18) , 7677-7694. https://doi.org/10.1021/ac901087t
  124. 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
  125. Jasmina Saric, Jia V. Li, Yulan Wang, Jennifer Keiser, Kirill Veselkov, Stephan Dirnhofer, Ivan K. S. Yap, Jeremy K. Nicholson, Elaine Holmes and Jürg Utzinger. Panorganismal Metabolic Response Modeling of an Experimental Echinostoma caproni Infection in the Mouse. Journal of Proteome Research 2009, 8 (8) , 3899-3911. https://doi.org/10.1021/pr900185s
  126. Benjamin J. Blaise, Laetitia Shintu, Bénédicte Elena, Lyndon Emsley, Marc-Emmanuel Dumas and Pierre Toulhoat. Statistical Recoupling Prior to Significance Testing in Nuclear Magnetic Resonance Based Metabonomics. Analytical Chemistry 2009, 81 (15) , 6242-6251. https://doi.org/10.1021/ac9007754
  127. 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
  128. Francois-Pierre J. Martin, Yulan Wang, Ivan K. S. Yap, Norbert Sprenger, John C. Lindon, Serge Rezzi, Sunil Kochhar, Elaine Holmes and Jeremy K. Nicholson . Topographical Variation in Murine Intestinal Metabolic Profiles in Relation to Microbiome Speciation and Functional Ecological Activity. Journal of Proteome Research 2009, 8 (7) , 3464-3474. https://doi.org/10.1021/pr900099x
  129. Ruey Leng Loo, Muireann Coen, Timothy Ebbels, Olivier Cloarec, Elaine Maibaum, Magda Bictash, Ivan Yap, Paul Elliott, Jeremiah Stamler, Jeremy K. Nicholson, Elaine Holmes and for the INTERMAP Research Group . Metabolic Profiling and Population Screening of Analgesic Usage in Nuclear Magnetic Resonance Spectroscopy-Based Large-Scale Epidemiologic Studies. Analytical Chemistry 2009, 81 (13) , 5119-5129. https://doi.org/10.1021/ac900567e
  130. Leon M. Smith, Anthony D. Maher, Elizabeth J. Want, Paul Elliott, Jeremiah Stamler, Geoffrey E. Hawkes, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson. Large-Scale Human Metabolic Phenotyping and Molecular Epidemiological Studies via 1H NMR Spectroscopy of Urine: Investigation of Borate Preservation. Analytical Chemistry 2009, 81 (12) , 4847-4856. https://doi.org/10.1021/ac9004875
  131. Xiang Li, Xin Lu, Jing Tian, Peng Gao, Hongwei Kong and Guowang Xu. Application of Fuzzy c-Means Clustering in Data Analysis of Metabolomics. Analytical Chemistry 2009, 81 (11) , 4468-4475. https://doi.org/10.1021/ac900353t
  132. Francois-Pierre J. Martin, Serge Rezzi, Ivan Montoliu, David Philippe, Lionel Tornier, Anja Messlik, Gabriele Hölzlwimmer, Pia Baur, Leticia Quintanilla-Fend, Gunnar Loh, Michael Blaut, Stephanie Blum, Sunil Kochhar and Dirk Haller . Metabolic Assessment of Gradual Development of Moderate Experimental Colitis in IL-10 Deficient Mice. Journal of Proteome Research 2009, 8 (5) , 2376-2387. https://doi.org/10.1021/pr801006e
  133. Benjamin J. Blaise, Jean Giacomotto, Mohamed N. Triba, Pierre Toulhoat, Martial Piotto, Lyndon Emsley, Laurent Ségalat, Marc-Emmanuel Dumas and Bénédicte Elena . Metabolic Profiling Strategy of Caenorhabditis elegans by Whole-Organism Nuclear Magnetic Resonance. Journal of Proteome Research 2009, 8 (5) , 2542-2550. https://doi.org/10.1021/pr900012d
  134. Francois-Pierre J. Martin, Norbert Sprenger, Ivan K. S. Yap, Yulan Wang, Rodrigo Bibiloni, Florence Rochat, Serge Rezzi, Christine Cherbut, Sunil Kochhar, John C. Lindon, Elaine Holmes and Jeremy K. Nicholson . Panorganismal Gut Microbiome−Host Metabolic Crosstalk. Journal of Proteome Research 2009, 8 (4) , 2090-2105. https://doi.org/10.1021/pr801068x
  135. Valeria Righi, Caterina Durante, Marina Cocchi, Carlo Calabrese, Giulio Di Febo, Ferdinando Lecce, Annamaria Pisi, Vitaliano Tugnoli, Adele Mucci and Luisa Schenetti . Discrimination of Healthy and Neoplastic Human Colon Tissues by ex Vivo HR-MAS NMR Spectroscopy and Chemometric Analyses. Journal of Proteome Research 2009, 8 (4) , 1859-1869. https://doi.org/10.1021/pr801094b
  136. Tarja Rajalahti, Reidar Arneberg, Ann C. Kroksveen, Magnus Berle, Kjell-Morten Myhr and Olav M. Kvalheim . Discriminating Variable Test and Selectivity Ratio Plot: Quantitative Tools for Interpretation and Variable (Biomarker) Selection in Complex Spectral or Chromatographic Profiles. Analytical Chemistry 2009, 81 (7) , 2581-2590. https://doi.org/10.1021/ac802514y
  137. Alexessander Couto Alves, Mattias Rantalainen, Elaine Holmes, Jeremy K. Nicholson and Timothy M. D. Ebbels. Analytic Properties of Statistical Total Correlation Spectroscopy Based Information Recovery in 1H NMR Metabolic Data Sets. Analytical Chemistry 2009, 81 (6) , 2075-2084. https://doi.org/10.1021/ac801982h
  138. Kirill A. Veselkov, John C. Lindon, Timothy M. D. Ebbels, Derek Crockford, Vladimir V. Volynkin, Elaine Holmes, David B. Davies and Jeremy K. Nicholson. Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery. Analytical Chemistry 2009, 81 (1) , 56-66. https://doi.org/10.1021/ac8011544
  139. Anthony D. Maher, Olivier Cloarec, Prasad Patki, Michael Craggs, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson. Dynamic Biochemical Information Recovery in Spontaneous Human Seminal Fluid Reactions via 1H NMR Kinetic Statistical Total Correlation Spectroscopy. Analytical Chemistry 2009, 81 (1) , 288-295. https://doi.org/10.1021/ac801993m
  140. Jinho Kang, Moon-Young Choi, Sunmi Kang, Hyuk Nam Kwon, He Wen, Chang Hoon Lee, Minseok Park, Susanne Wiklund, Hyo Jin Kim, Sung Won Kwon and Sunghyouk Park. Application of a 1H Nuclear Magnetic Resonance (NMR) Metabolomics Approach Combined with Orthogonal Projections to Latent Structure-Discriminant Analysis as an Efficient Tool for Discriminating between Korean and Chinese Herbal Medicines. Journal of Agricultural and Food Chemistry 2008, 56 (24) , 11589-11595. https://doi.org/10.1021/jf802088a
  141. Aalim M. Weljie, Jack Newton, Frank R. Jirik and Hans J. Vogel . Evaluating Low-Intensity Unknown Signals in Quantitative Proton NMR Mixture Analysis. Analytical Chemistry 2008, 80 (23) , 8956-8965. https://doi.org/10.1021/ac8012362
  142. Céline Domange, Cécile Canlet, Amidou Traoré, Guy Biélicki, Cécile Keller, Alain Paris and Nathalie Priymenko . Orthologous Metabonomic Qualification of a Rodent Model Combined with Magnetic Resonance Imaging for an Integrated Evaluation of the Toxicity of Hypochœris radicata. Chemical Research in Toxicology 2008, 21 (11) , 2082-2096. https://doi.org/10.1021/tx800159x
  143. Eszter Bohus, Muireann Coen, Hector C. Keun, Timothy M. D. Ebbels, Olaf Beckonert, John C. Lindon, Elaine Holmes, Béla Noszál and Jeremy K. Nicholson . Temporal Metabonomic Modeling of l-Arginine-Induced Exocrine Pancreatitis. Journal of Proteome Research 2008, 7 (10) , 4435-4445. https://doi.org/10.1021/pr800407j
  144. Anthony D. Maher, Derek Crockford, Henrik Toft, Daniel Malmodin, Johan H. Faber, Mark I. McCarthy, Amy Barrett, Maxine Allen, Mark Walker, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson . Optimization of Human Plasma 1H NMR Spectroscopic Data Processing for High-Throughput Metabolic Phenotyping Studies and Detection of Insulin Resistance Related to Type 2 Diabetes. Analytical Chemistry 2008, 80 (19) , 7354-7362. https://doi.org/10.1021/ac801053g
  145. Fengli Zhang, Lei Bruschweiler-Li, Steven. L. Robinette and Rafael Brüschweiler. Self-Consistent Metabolic Mixture Analysis by Heteronuclear NMR. Application to a Human Cancer Cell Line. Analytical Chemistry 2008, 80 (19) , 7549-7553. https://doi.org/10.1021/ac801116u
  146. Derek J. Crockford, Anthony D. Maher, Kourosh R. Ahmadi, Amy Barrett, Robert S. Plumb, Ian D. Wilson and Jeremy K. Nicholson. 1H NMR and UPLC-MSE Statistical Heterospectroscopy: Characterization of Drug Metabolites (Xenometabolome) in Epidemiological Studies. Analytical Chemistry 2008, 80 (18) , 6835-6844. https://doi.org/10.1021/ac801075m
  147. Ivan K. S. Yap, Jia V. Li, Jasmina Saric, Francois-Pierre Martin, Huw Davies, Yulan Wang, Ian D. Wilson, Jeremy K. Nicholson, Jürg Utzinger, Julian R. Marchesi and Elaine Holmes . Metabonomic and Microbiological Analysis of the Dynamic Effect of Vancomycin-Induced Gut Microbiota Modification in the Mouse. Journal of Proteome Research 2008, 7 (9) , 3718-3728. https://doi.org/10.1021/pr700864x
  148. Selena E. Richards, Yulan Wang, Dennis Lawler, Sunil Kochhar, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson . Self-Modeling Curve Resolution Recovery of Temporal Metabolite Signal Modulation in NMR Spectroscopic Data Sets: Application to a Life-Long Caloric Restriction Study in Dogs. Analytical Chemistry 2008, 80 (13) , 4876-4885. https://doi.org/10.1021/ac702584g
  149. Caroline H. Johnson, Toby J. Athersuch, Ian D. Wilson, Lisa Iddon, Xiaoli Meng, Andrew V. Stachulski, John C. Lindon and Jeremy K. Nicholson . Kinetic and J-Resolved Statistical Total Correlation NMR Spectroscopy Approaches to Structural Information Recovery in Complex Reacting Mixtures: Application to Acyl Glucuronide Intramolecular Transacylation Reactions. Analytical Chemistry 2008, 80 (13) , 4886-4895. https://doi.org/10.1021/ac702614t
  150. Erwan Werner, Vincent Croixmarie, Thierry Umbdenstock, Eric Ezan, Pierre Chaminade, Jean-Claude Tabet and Christophe Junot. Mass Spectrometry-Based Metabolomics: Accelerating the Characterization of Discriminating Signals by Combining Statistical Correlations and Ultrahigh Resolution. Analytical Chemistry 2008, 80 (13) , 4918-4932. https://doi.org/10.1021/ac800094p
  151. Steven L. Robinette, Fengli Zhang, Lei Brüschweiler-Li and Rafael Brüschweiler . Web Server Based Complex Mixture Analysis by NMR. Analytical Chemistry 2008, 80 (10) , 3606-3611. https://doi.org/10.1021/ac702530t
  152. Yulan Wang,, Olivier Cloarec,, Huiru Tang,, John C. Lindon,, Elaine Holmes,, Sunil Kochhar, and, Jeremy K. Nicholson. Magic Angle Spinning NMR and 1H−31P Heteronuclear Statistical Total Correlation Spectroscopy of Intact Human Gut Biopsies. Analytical Chemistry 2008, 80 (4) , 1058-1066. https://doi.org/10.1021/ac701988a
  153. Hector C. Keun,, Toby J. Athersuch,, Olaf Beckonert,, Yulan Wang,, Jasmina Saric,, John P. Shockcor,, John C. Lindon,, Ian D. Wilson,, Elaine Holmes, and, Jeremy K. Nicholson. Heteronuclear 19F−1H Statistical Total Correlation Spectroscopy as a Tool in Drug Metabolism:  Study of Flucloxacillin Biotransformation. Analytical Chemistry 2008, 80 (4) , 1073-1079. https://doi.org/10.1021/ac702040d
  154. Que N. Van, Haleem J. Issaq, Qiujie Jiang, Qiaoli Li, Gary M. Muschik, Timothy J. Waybright, Hong Lou, Michael Dean, Jouni Uitto and Timothy D. Veenstra. Comparison of 1D and 2D NMR Spectroscopy for Metabolic Profiling. Journal of Proteome Research 2008, 7 (2) , 630-639. https://doi.org/10.1021/pr700594s
  155. Susanne Wiklund,, Erik Johansson,, Lina Sjöström,, Ewa J. Mellerowicz,, Ulf Edlund,, John P. Shockcor,, Johan Gottfries,, Thomas Moritz, and, Johan Trygg. Visualization of GC/TOF-MS-Based Metabolomics Data for Identification of Biochemically Interesting Compounds Using OPLS Class Models. Analytical Chemistry 2008, 80 (1) , 115-122. https://doi.org/10.1021/ac0713510
  156. Jasmina Saric, Yulan Wang, Jia Li, Muireann Coen, Jürg Utzinger, Julian R. Marchesi, Jennifer Keiser, Kirill Veselkov, John C. Lindon, Jeremy K. Nicholson, and Elaine Holmes . Species Variation in the Fecal Metabolome Gives Insight into Differential Gastrointestinal Function. Journal of Proteome Research 2008, 7 (1) , 352-360. https://doi.org/10.1021/pr070340k
  157. Muireann Coen, Elaine Holmes, John C. Lindon and Jeremy K. Nicholson. NMR-Based Metabolic Profiling and Metabonomic Approaches to Problems in Molecular Toxicology. Chemical Research in Toxicology 2008, 21 (1) , 9-27. https://doi.org/10.1021/tx700335d
  158. Muireann Coen,, Young-Shick Hong,, Olivier Cloarec,, Cindy M. Rhode,, Michael D. Reily,, Donald G. Robertson,, Elaine Holmes,, John C. Lindon, and, Jeremy K. Nicholson. Heteronuclear 1H−31P Statistical Total Correlation NMR Spectroscopy of Intact Liver for Metabolic Biomarker Assignment:  Application to Galactosamine-Induced Hepatotoxicity. Analytical Chemistry 2007, 79 (23) , 8956-8966. https://doi.org/10.1021/ac0713961
  159. Timothy M. D. Ebbels,, Hector C. Keun,, Olaf P. Beckonert,, Mary E. Bollard,, John C. Lindon,, Elaine Holmes, and, Jeremy K. Nicholson. Prediction and Classification of Drug Toxicity Using Probabilistic Modeling of Temporal Metabolic Data:  The Consortium on Metabonomic Toxicology Screening Approach. Journal of Proteome Research 2007, 6 (11) , 4407-4422. https://doi.org/10.1021/pr0703021
  160. Fengli Zhang,, Aaron T. Dossey,, Cherian Zachariah,, Arthur S. Edison, and, Rafael Brüschweiler. Strategy for Automated Analysis of Dynamic Metabolic Mixtures by NMR. Application to an Insect Venom. Analytical Chemistry 2007, 79 (20) , 7748-7752. https://doi.org/10.1021/ac0711586
  161. Yulan Wang,, Elaine Holmes,, Elena M. Comelli,, Grigorios Fotopoulos,, Gian Dorta,, Huiru Tang,, Mattias J. Rantalainen,, John C. Lindon,, Irène E. Corthésy-Theulaz,, Laurent B. Fay,, Sunil Kochhar, and, Jeremy K. Nicholson. Topographical Variation in Metabolic Signatures of Human Gastrointestinal Biopsies Revealed by High-Resolution Magic-Angle Spinning 1H NMR Spectroscopy. Journal of Proteome Research 2007, 6 (10) , 3944-3951. https://doi.org/10.1021/pr0702565
  162. Leon M. Smith,, Anthony D. Maher,, Olivier Cloarec,, Mattias Rantalainen,, Huiru Tang,, Paul Elliott,, Jeremiah Stamler,, John C. Lindon,, Elaine Holmes, and, Jeremy K. Nicholson. Statistical Correlation and Projection Methods for Improved Information Recovery from Diffusion-Edited NMR Spectra of Biological Samples. Analytical Chemistry 2007, 79 (15) , 5682-5689. https://doi.org/10.1021/ac0703754
  163. Anthony D. Maher,, Séverine F. M. Zirah,, Elaine Holmes, and, Jeremy K. Nicholson. Experimental and Analytical Variation in Human Urine in 1H NMR Spectroscopy-Based Metabolic Phenotyping Studies. Analytical Chemistry 2007, 79 (14) , 5204-5211. https://doi.org/10.1021/ac070212f
  164. Jacob G. Bundy,, Hector C. Keun,, Jasmin K. Sidhu,, David J. Spurgeon,, Claus Svendsen,, Peter Kille, and, A. John Morgan. Metabolic Profile Biomarkers of Metal Contamination in a Sentinel Terrestrial Species Are Applicable Across Multiple Sites. Environmental Science & Technology 2007, 41 (12) , 4458-4464. https://doi.org/10.1021/es0700303
  165. Elin Pohjanen,, Elin Thysell,, Pär Jonsson,, Caroline Eklund,, Anders Silfver,, Inga-Britt Carlsson,, Krister Lundgren,, Thomas Moritz,, Michael B. Svensson, and, Henrik Antti. A Multivariate Screening Strategy for Investigating Metabolic Effects of Strenuous Physical Exercise in Human Serum. Journal of Proteome Research 2007, 6 (6) , 2113-2120. https://doi.org/10.1021/pr070007g
  166. Olivier Cloarec,, Alison Campbell,, Li-hong Tseng,, Ulrich Braumann,, Manfred Spraul,, Graeme Scarfe,, Richard Weaver, and, Jeremy K. Nicholson. Virtual Chromatographic Resolution Enhancement in Cryoflow LC−NMR Experiments via Statistical Total Correlation Spectroscopy. Analytical Chemistry 2007, 79 (9) , 3304-3311. https://doi.org/10.1021/ac061928y
  167. Yulan Wang,, Dennis Lawler,, Brian Larson,, Ziad Ramadan,, Sunil Kochhar,, Elaine Holmes, and, Jeremy K. Nicholson. Metabonomic Investigations of Aging and Caloric Restriction in a Life-Long Dog Study. Journal of Proteome Research 2007, 6 (5) , 1846-1854. https://doi.org/10.1021/pr060685n
  168. Elaine Holmes,, Ruey Leng Loo,, Olivier Cloarec,, Muireann Coen,, Huiru Tang,, Elaine Maibaum,, Stephen Bruce,, Queenie Chan,, Paul Elliott,, Jeremiah Stamler,, Ian D. Wilson,, John C. Lindon, and, Jeremy K. Nicholson. Detection of Urinary Drug Metabolite (Xenometabolome) Signatures in Molecular Epidemiology Studies via Statistical Total Correlation (NMR) Spectroscopy. Analytical Chemistry 2007, 79 (7) , 2629-2640. https://doi.org/10.1021/ac062305n
  169. Houkai Li,, Yan Ni,, Mingming Su,, Yunping Qiu,, Mingmei Zhou,, Mingfeng Qiu,, Aihua Zhao,, Liping Zhao, and, Wei Jia. Pharmacometabonomic Phenotyping Reveals Different Responses to Xenobiotic Intervention in Rats. Journal of Proteome Research 2007, 6 (4) , 1364-1370. https://doi.org/10.1021/pr060513q
  170. Francois-Pierre J. Martin,, Yulan Wang,, Norbert Sprenger,, Elaine Holmes,, John C. Lindon,, Sunil Kochhar, and, Jeremy K. Nicholson. Effects of Probiotic Lactobacillus Paracasei Treatment on the Host Gut Tissue Metabolic Profiles Probed via Magic-Angle-Spinning NMR Spectroscopy. Journal of Proteome Research 2007, 6 (4) , 1471-1481. https://doi.org/10.1021/pr060596a
  171. Julian R. Marchesi,, Elaine Holmes,, Fatima Khan,, Sunil Kochhar,, Pauline Scanlan,, Fergus Shanahan,, Ian D. Wilson, and, Yulan Wang. Rapid and Noninvasive Metabonomic Characterization of Inflammatory Bowel Disease. Journal of Proteome Research 2007, 6 (2) , 546-551. https://doi.org/10.1021/pr060470d
  172. Christoph Seger and, Sonja Sturm. Analytical Aspects of Plant Metabolite Profiling Platforms:  Current Standings and Future Aims. Journal of Proteome Research 2007, 6 (2) , 480-497. https://doi.org/10.1021/pr0604716
  173. Elizabeth J. Want,, Anders Nordström,, Hirotoshi Morita, and, Gary Siuzdak. From Exogenous to Endogenous:  The Inevitable Imprint of Mass Spectrometry in Metabolomics. Journal of Proteome Research 2007, 6 (2) , 459-468. https://doi.org/10.1021/pr060505+
  174. Eva Maria Lenz and, Ian D. Wilson. Analytical Strategies in Metabonomics. Journal of Proteome Research 2007, 6 (2) , 443-458. https://doi.org/10.1021/pr0605217
  175. Serge Rezzi,, Ziad Ramadan,, Laurent B. Fay, and, Sunil Kochhar. Nutritional Metabonomics:  Applications and Perspectives. Journal of Proteome Research 2007, 6 (2) , 513-525. https://doi.org/10.1021/pr060522z
  176. Johan Trygg,, Elaine Holmes, and, Torbjörn Lundstedt. Chemometrics in Metabonomics. Journal of Proteome Research 2007, 6 (2) , 469-479. https://doi.org/10.1021/pr060594q
  177. Francois-Pierre J. Martin,, Elena F. Verdu,, Yulan Wang,, Marc-Emmanuel Dumas,, Ivan K. S. Yap,, Olivier Cloarec,, Gabriela E. Bergonzelli,, Irene Corthesy-Theulaz,, Sunil Kochhar,, Elaine Holmes,, John C. Lindon,, Stephen M. Collins, and, Jeremy K. Nicholson. Transgenomic Metabolic Interactions in a Mouse Disease Model:  Interactions of Trichinella spiralis Infection with Dietary Lactobacillus paracasei Supplementation. Journal of Proteome Research 2006, 5 (9) , 2185-2193. https://doi.org/10.1021/pr060157b
  178. Frank Dieterle,, Götz Schlotterbeck,, Alfred Ross,, Urs Niederhauser, and, Hans Senn. Application of Metabonomics in a Compound Ranking Study in Early Drug Development Revealing Drug-Induced Excretion of Choline into Urine. Chemical Research in Toxicology 2006, 19 (9) , 1175-1181. https://doi.org/10.1021/tx060094b
  179. Orla Teahan,, Simon Gamble,, Elaine Holmes,, Jonathan Waxman,, Jeremy K. Nicholson,, Charlotte Bevan, and, Hector C. Keun. Impact of Analytical Bias in Metabonomic Studies of Human Blood Serum and Plasma. Analytical Chemistry 2006, 78 (13) , 4307-4318. https://doi.org/10.1021/ac051972y
  180. Derek J. Crockford,, John C. Lindon,, Olivier Cloarec,, Robert S. Plumb,, Stephen J. Bruce,, Severine Zirah,, Paul Rainville,, Chris L. Stumpf,, Kelly Johnson,, Elaine Holmes, and, Jeremy K. Nicholson. Statistical Search Space Reduction and Two-Dimensional Data Display Approaches for UPLC−MS in Biomarker Discovery and Pathway Analysis. Analytical Chemistry 2006, 78 (13) , 4398-4408. https://doi.org/10.1021/ac060168o
  181. Aalim M. Weljie,, Jack Newton,, Pascal Mercier,, Erin Carlson, and, Carolyn M. Slupsky. Targeted Profiling:  Quantitative Analysis of 1H NMR Metabolomics Data. Analytical Chemistry 2006, 78 (13) , 4430-4442. https://doi.org/10.1021/ac060209g
  182. E. Holmes,, O. Cloarec, and, J. K. Nicholson. Probing Latent Biomarker Signatures and in Vivo Pathway Activity in Experimental Disease States via Statistical Total Correlation Spectroscopy (STOCSY) of Biofluids:  Application to HgCl2 Toxicity. Journal of Proteome Research 2006, 5 (6) , 1313-1320. https://doi.org/10.1021/pr050399w
  183. Marc-Emmanuel Dumas,, Elaine C. Maibaum,, Claire Teague,, Hirotsugu Ueshima,, Beifan Zhou,, John C. Lindon,, Jeremy K. Nicholson,, Jeremiah Stamler,, Paul Elliott,, Queenie Chan, and, Elaine Holmes. Assessment of Analytical Reproducibility of 1H NMR Spectroscopy Based Metabonomics for Large-Scale Epidemiological Research:  the INTERMAP Study. Analytical Chemistry 2006, 78 (7) , 2199-2208. https://doi.org/10.1021/ac0517085
  184. Andrew Craig,, Olivier Cloarec,, Elaine Holmes,, Jeremy K. Nicholson, and, John C. Lindon. Scaling and Normalization Effects in NMR Spectroscopic Metabonomic Data Sets. Analytical Chemistry 2006, 78 (7) , 2262-2267. https://doi.org/10.1021/ac0519312
  185. Derek J. Crockford,, Elaine Holmes,, John C. Lindon,, Robert S. Plumb,, Severine Zirah,, Stephen J. Bruce,, Paul Rainville,, Chris L. Stumpf, and, Jeremy K. Nicholson. Statistical Heterospectroscopy, an Approach to the Integrated Analysis of NMR and UPLC-MS Data Sets:  Application in Metabonomic Toxicology Studies. Analytical Chemistry 2006, 78 (2) , 363-371. https://doi.org/10.1021/ac051444m
  186. Peter Sandusky and, Daniel Raftery. Use of Semiselective TOCSY and the Pearson Correlation for the Metabonomic Analysis of Biofluid Mixtures:  Application to Urine. Analytical Chemistry 2005, 77 (23) , 7717-7723. https://doi.org/10.1021/ac0510890
  187. D. J. Crockford,, H. C. Keun,, L. M. Smith,, E. Holmes, and, J. K. Nicholson. Curve-Fitting Method for Direct Quantitation of Compounds in Complex Biological Mixtures Using 1H NMR:  Application in Metabonomic Toxicology Studies. Analytical Chemistry 2005, 77 (14) , 4556-4562. https://doi.org/10.1021/ac0503456
  188. Tapas K. Mal, Yuan Tian, Andrew D. Patterson. Sample Preparation and Data Analysis for NMR-Based Metabolomics. 2021,,, 301-313. https://doi.org/10.1007/978-1-0716-0849-4_16
  189. N. H. M. Rubel Mozumder, Yeong-Ran Lee, Kyeong Hwan Hwang, Min-Seuk Lee, Eun-Hee Kim, Young-Shick Hong. Characterization of tea leaf metabolites dependent on tea (Camellia sinensis) plant age through 1H NMR-based metabolomics. Applied Biological Chemistry 2020, 63 (1) https://doi.org/10.1186/s13765-020-0492-7
  190. Laura Martinez-Gili, Julie a K McDonald, Zhigang Liu, Dina Kao, Jessica R Allegretti, Tanya M Monaghan, Grace F Barker, Jesús Miguéns Blanco, Horace R T Williams, Elaine Holmes, Mark R Thursz, Julian R Marchesi, Benjamin H Mullish. Understanding the mechanisms of efficacy of fecal microbiota transplant in treating recurrent Clostridioides difficile infection and beyond: the contribution of gut microbial-derived metabolites. Gut Microbes 2020, 12 (1) , 1810531. https://doi.org/10.1080/19490976.2020.1810531
  191. Dae-Yong Yun, Young-Gyu Kang, Myoyeon Kim, Donghyun Kim, Eun-Hee Kim, Young-Shick Hong. Metabotyping of different soybean genotypes and distinct metabolism in their seeds and leaves. Food Chemistry 2020, 330 , 127198. https://doi.org/10.1016/j.foodchem.2020.127198
  192. Lorraine Smith, Wendy Klément, Léonie Dopavogui, Frédéric de Bock, Frédéric Lasserre, Sharon Barretto, Céline Lukowicz, Anne Fougerat, Arnaud Polizzi, Benoist Schaal, Bruno Patris, Colette Denis, Guylène Feuillet, Cécile Canlet, Emilien L Jamin, Laurent Debrauwer, Laila Mselli-Lakhal, Nicolas Loiseau, Hervé Guillou, Nicola Marchi, Sandrine Ellero-Simatos, Laurence Gamet-Payrastre. Perinatal exposure to a dietary pesticide cocktail does not increase susceptibility to high-fat diet-induced metabolic perturbations at adulthood but modifies urinary and fecal metabolic fingerprints in C57Bl6/J mice. Environment International 2020, 144 , 106010. https://doi.org/10.1016/j.envint.2020.106010
  193. Dingqiao Xu, Shanting Liao, Yan Lv, Junsong Wang, Lingyi Kong. NMR-based metabolomics approach reveals effects of antioxidant nutrients in sepsis-induced changes in rat liver injury. The Journal of Nutritional Biochemistry 2020, 85 , 108440. https://doi.org/10.1016/j.jnutbio.2020.108440
  194. David A. Snyder. Covariance NMR: Theoretical Concerns, Practical Considerations, Contemporary Applications and Related Techniques. Progress in Nuclear Magnetic Resonance Spectroscopy 2020, https://doi.org/10.1016/j.pnmrs.2020.09.001
  195. François N. Miros, Susan J. Murch, Paul R. Shipley. Exploring feature selection of St John's wort grown under different light spectra using 1 H‐NMR spectroscopy. Phytochemical Analysis 2020, 31 (5) , 670-680. https://doi.org/10.1002/pca.2932
  196. Konica Porwal, Subhashis Pal, Chirag Kulkarni, Priya Singh, Shivani Sharma, Pragati Singh, Gurudayal Prajapati, Jiaur R. Gayen, Ravi S. Ampapathi, Ashim Mullick, Naibedya Chattopadhyay. A prebiotic, short-chain fructo-oligosaccharides promotes peak bone mass and maintains bone mass in ovariectomized rats by an osteogenic mechanism. Biomedicine & Pharmacotherapy 2020, 129 , 110448. https://doi.org/10.1016/j.biopha.2020.110448
  197. Daniela Bispo, Victoria Fabris, Caroline A. Lamb, Claudia Lanari, Luisa A. Helguero, Ana M. Gil. Hormone-Independent Mouse Mammary Adenocarcinomas with Different Metastatic Potential Exhibit Different Metabolic Signatures. Biomolecules 2020, 10 (9) , 1242. https://doi.org/10.3390/biom10091242
  198. Ruben A.T. Mars, Yi Yang, Tonya Ward, Mo Houtti, Sambhawa Priya, Heather R. Lekatz, Xiaojia Tang, Zhifu Sun, Krishna R. Kalari, Tal Korem, Yogesh Bhattarai, Tenghao Zheng, Noam Bar, Gary Frost, Abigail J. Johnson, Will van Treuren, Shuo Han, Tamas Ordog, Madhusudan Grover, Justin Sonnenburg, Mauro D’Amato, Michael Camilleri, Eran Elinav, Eran Segal, Ran Blekhman, Gianrico Farrugia, Jonathan R. Swann, Dan Knights, Purna C. Kashyap. Longitudinal Multi-omics Reveals Subset-Specific Mechanisms Underlying Irritable Bowel Syndrome. Cell 2020, 182 (6) , 1460-1473.e17. https://doi.org/10.1016/j.cell.2020.08.007
  199. Stavros Beteinakis, Anastasia Papachristodoulou, Georgia Gogou, Sotirios Katsikis, Emmanuel Mikros, Maria Halabalaki. NMR-Based Metabolic Profiling of Edible Olives—Determination of Quality Parameters. Molecules 2020, 25 (15) , 3339. https://doi.org/10.3390/molecules25153339
  200. Isabel Garcia-Perez, Joram M. Posma, Jose Ivan Serrano-Contreras, Claire L. Boulangé, Queenie Chan, Gary Frost, Jeremiah Stamler, Paul Elliott, John C. Lindon, Elaine Holmes, Jeremy K. Nicholson. Identifying unknown metabolites using NMR-based metabolic profiling techniques. Nature Protocols 2020, 15 (8) , 2538-2567. https://doi.org/10.1038/s41596-020-0343-3
  201. Kiana Ashley West, Chidimma Kanu, Tanya Maric, Julie Anne Kathryn McDonald, Jeremy K Nicholson, Jia V Li, Mark R Johnson, Elaine Holmes, Makrina D Savvidou. Longitudinal metabolic and gut bacterial profiling of pregnant women with previous bariatric surgery. Gut 2020, 69 (8) , 1452-1459. https://doi.org/10.1136/gutjnl-2019-319620
  202. Ruey Leng Loo, Queenie Chan, Henrik Antti, Jia V Li, H Ashrafian, Paul Elliott, Jeremiah Stamler, Jeremy K Nicholson, Elaine Holmes, Julien Wist, . Strategy for improved characterization of human metabolic phenotypes using a COmbined Multi-block Principal components Analysis with Statistical Spectroscopy (COMPASS). Bioinformatics 2020, 77 https://doi.org/10.1093/bioinformatics/btaa649
  203. Panteleimon G. Takis, Beatriz Jiménez, Caroline J. Sands, Elena Chekmeneva, Matthew R. Lewis. SMolESY: an efficient and quantitative alternative to on-instrument macromolecular 1 H-NMR signal suppression. Chemical Science 2020, 11 (23) , 6000-6011. https://doi.org/10.1039/D0SC01421D
  204. Timothy D. W. Luke, Jennie E. Pryce, William J. Wales, Simone J. Rochfort. A Tale of Two Biomarkers: Untargeted 1H NMR Metabolomic Fingerprinting of BHBA and NEFA in Early Lactation Dairy Cows. Metabolites 2020, 10 (6) , 247. https://doi.org/10.3390/metabo10060247
  205. Benjamin Albrecht, Elena Voronina, Carola Schipke, Oliver Peters, Maria Kristina Parr, M. Dolores Díaz-Hernández, Nils E. Schlörer. Pursuing Experimental Reproducibility: An Efficient Protocol for the Preparation of Cerebrospinal Fluid Samples for NMR-Based Metabolomics and Analysis of Sample Degradation. Metabolites 2020, 10 (6) , 251. https://doi.org/10.3390/metabo10060251
  206. Lucio Zennaro, Lorenzo Nicolè, Paola Vanzani, Filippo Cappello, Ambrogio Fassina. 1H-NMR spectroscopy metabonomics of reactive, ovarian carcinoma and hepatocellular carcinoma ascites. Pleura and Peritoneum 2020, 5 (2) https://doi.org/10.1515/pp-2020-0113
  207. Rebecca Dargue, Rabiya Zia, Chungho Lau, Andrew W Nicholls, Theo O Dare, Karla Lee, Rajiv Jalan, Muireann Coen, Ian D Wilson. Metabolism and Effects on Endogenous Metabolism of Paracetamol (Acetaminophen) in a Porcine Model of Liver Failure. Toxicological Sciences 2020, 175 (1) , 87-97. https://doi.org/10.1093/toxsci/kfaa023
  208. Julia Zwirchmayr, Ulrike Grienke, Scarlet Hummelbrunner, Jacqueline Seigner, Rainer de Martin, Verena M. Dirsch, Judith M. Rollinger. A Biochemometric Approach for the Identification of In Vitro Anti-Inflammatory Constituents in Masterwort. Biomolecules 2020, 10 (5) , 679. https://doi.org/10.3390/biom10050679
  209. Violetta Aru, Mohammed Saddik Motawie, Bekzod Khakimov, Klavs Martin Sørensen, Birger Lindberg Møller, Søren Balling Engelsen. First-principles identification of C-Methyl-Scyllo-Inositol (Mytilitol) - A new species-specific metabolite indicator of geographic origin for marine bivalve molluscs (Mytilus and Ruditapes spp.). Food Chemistry 2020, , 126959. https://doi.org/10.1016/j.foodchem.2020.126959
  210. Patrick Giraudeau. NMR-based metabolomics and fluxomics: developments and future prospects. The Analyst 2020, 145 (7) , 2457-2472. https://doi.org/10.1039/D0AN00142B
  211. Helen M Lindqvist, Millie Rådjursöga, Terese Torstensson, Linda Jansson, Lars Ellegård, Anna Winkvist. Urine Metabolite Profiles and Nutrient Intake Based on 4-Day Weighed Food Diary in Habitual Vegans, Vegetarians, and Omnivores. The Journal of Nutrition 2020, 57 https://doi.org/10.1093/jn/nxaa019
  212. Nur Khaleeda Zulaikha Zolkeflee, Nor Amira Isamail, Maulidiani Maulidiani, Nur Ashikin Abdul Hamid, Nurul Shazini Ramli, Azrina Azlan, Faridah Abas. Metabolite variations and antioxidant activity of Muntingia calabura leaves in response to different drying methods and ethanol ratios elucidated by NMR-based metabolomics. Phytochemical Analysis 2020, 39 https://doi.org/10.1002/pca.2917
  213. Wimal Pathmasiri, Kristine Kay, Susan McRitchie, Susan Sumner. Analysis of NMR Metabolomics Data. 2020,,, 61-97. https://doi.org/10.1007/978-1-0716-0239-3_5
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