ACS Publications. Most Trusted. Most Cited. Most Read
My Activity

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

View Author Information
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
Copyright © 2005 American Chemical Society

    Article Views





    Read OnlinePDF (481 KB)


    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].

    Cited By

    This article is cited by 742 publications.

    1. Precious Kwadzo Pomary, Sara Eichau, Núria Amigó, Laura Barrios, Fuencisla Matesanz, Marta García-Valdecasas, Ioana Hrom, María Isabel García Sánchez, Maria Luisa Garcia-Martin. Multifaceted Analysis of Cerebrospinal Fluid and Serum from Progressive Multiple Sclerosis Patients: Potential Role of Vitamin C and Metal Ion Imbalance in the Divergence of Primary Progressive Multiple Sclerosis and Secondary Progressive Multiple Sclerosis. Journal of Proteome Research 2023, 22 (3) , 743-757.
    2. Reika Masuda, Samantha Lodge, Luke Whiley, Nicola Gray, Nathan Lawler, Philipp Nitschke, Sze-How Bong, Torben Kimhofer, Ruey Leng Loo, Berin Boughton, Annie X. Zeng, Drew Hall, Hartmut Schaefer, Manfred Spraul, Girish Dwivedi, Bu B. Yeap, Tammo Diercks, Ganeko Bernardo-Seisdedos, José M. Mato, John C. Lindon, Elaine Holmes, Oscar Millet, Julien Wist, Jeremy K. Nicholson. Exploration of Human Serum Lipoprotein Supramolecular Phospholipids Using Statistical Heterospectroscopy in n-Dimensions (SHY-n): Identification of Potential Cardiovascular Risk Biomarkers Related to SARS-CoV-2 Infection. Analytical Chemistry 2022, 94 (10) , 4426-4436.
    3. Daniela S. C. Bispo, Catarina S. H. Jesus, Marlene Correia, Filipa Ferreira, Giulia Bonifazio, Brian J. Goodfellow, Mariana B. Oliveira, João F. Mano, Ana M. Gil. NMR Metabolomics Assessment of Osteogenic Differentiation of Adipose-Tissue-Derived Mesenchymal Stem Cells. Journal of Proteome Research 2022, 21 (3) , 654-670.
    4. XiaYinglinResearch Associate ProfessorSunJunProfessorXiaotao Shen, Ph.D., Stanford University School of Medicine.. Statistical Data Analysis of Microbiomes and Metabolomics. 2022
    5. Ornuma Haonon, Zhigang Liu, Rungtiwa Dangtakot, Kitti Intuyod, Porntip Pinlaor, Anucha Puapairoj, Ubon Cha’on, Chatchawan Sengthong, Thatsanapong Pongking, Sudarat Onsurathum, Manachai Yingklang, Jutarop Phetcharaburanin, Jia V. Li, Somchai Pinlaor. Opisthorchis viverrini Infection Induces Metabolic and Fecal Microbial Disturbances in Association with Liver and Kidney Pathologies in Hamsters. Journal of Proteome Research 2021, 20 (8) , 3940-3951.
    6. Bin Yuan, Zhiming Zhou, Bin Jiang, Ghulam Mustafa Kamal, Xu Zhang, Conggang Li, Xin Zhou, Maili Liu. NMR for Mixture Analysis: Concentration-Ordered Spectroscopy. Analytical Chemistry 2021, 93 (28) , 9697-9703.
    7. Ricardo M. Borges, Sean M. Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind, Jesi Lee, Amy T. Merrill, Kenneth M. Merz, Jr., Thomas O. Metz, Jamie R. Nunez, Dean J. Tantillo, Lee-Ping Wang, Shunyang Wang, Ryan S. Renslow. Quantum Chemistry Calculations for Metabolomics. Chemical Reviews 2021, 121 (10) , 5633-5670.
    8. Joseph M. Egan, Jeffrey A. van Santen, Dennis Y. Liu, Roger G. Linington. Development of an NMR-Based Platform for the Direct Structural Annotation of Complex Natural Products Mixtures. Journal of Natural Products 2021, 84 (4) , 1044-1055.
    9. Panteleimon G. Takis, Beatriz Jiménez, Nada M. S. Al-Saffar, Nikita Harvey, Elena Chekmeneva, Shivani Misra, Matthew R. Lewis. A Computationally Lightweight Algorithm for Deriving Reliable Metabolite Panel Measurements from 1D 1H NMR. Analytical Chemistry 2021, 93 (12) , 4995-5000.
    10. Samantha Lodge, Philipp Nitschke, Torben Kimhofer, Julien Wist, Sze-How Bong, Ruey Leng Loo, Reika Masuda, Sofina Begum, Toby Richards, John C. Lindon, Wolfgang Bermel, Tony Reinsperger, Hartmut Schaefer, Manfred Spraul, Elaine Holmes, Jeremy K. Nicholson. Diffusion and Relaxation Edited Proton NMR Spectroscopy of Plasma Reveals a High-Fidelity Supramolecular Biomarker Signature of SARS-CoV-2 Infection. Analytical Chemistry 2021, 93 (8) , 3976-3986.
    11. Marine P. M. Letertre, Gaud Dervilly, Patrick Giraudeau. Combined Nuclear Magnetic Resonance Spectroscopy and Mass Spectrometry Approaches for Metabolomics. Analytical Chemistry 2021, 93 (1) , 500-518.
    12. Arthur S. Edison, Maxwell Colonna, Goncalo J. Gouveia, Nicole R. Holderman, Michael T. Judge, Xunan Shen, Sicong Zhang. NMR: Unique Strengths That Enhance Modern Metabolomics Research. Analytical Chemistry 2021, 93 (1) , 478-499.
    13. Tao Huang, Pengyu Chen, Bin Liu, Xing Li, Xinqiao Lv, Kaifeng Hu. NPid: an Automatic Approach to Rapid Identification of Known Natural Products in the Crude Extract of Crabapple Based on 2D 1H–13C Heteronuclear Correlation Spectra of the Extract Mixture. Analytical Chemistry 2020, 92 (16) , 10996-11006.
    14. Andrés Charris-Molina, Gabriel Riquelme, Paula Burdisso, Pablo A. Hoijemberg. Consecutive Queries to Assess Biological Correlation in NMR Metabolomics: Performance of Comprehensive Search of Multiplets over Typical 1D 1H NMR Database Search. Journal of Proteome Research 2020, 19 (8) , 2977-2988.
    15. Julia Debik, Leslie R. Euceda, Steinar Lundgren, Hedda von der Lippe Gythfeldt, Øystein Garred, Elin Borgen, Olav Engebraaten, Tone F. Bathen, Guro F. Giskeødegård. Assessing Treatment Response and Prognosis by Serum and Tissue Metabolomics in Breast Cancer Patients. Journal of Proteome Research 2019, 18 (10) , 3649-3660.
    16. Bita Khalili, Mattia Tomasoni, Mirjam Mattei, Roger Mallol Parera, Reyhan Sonmez, Daniel Krefl, Rico Rueedi, Sven Bergmann. Automated Analysis of Large-Scale NMR Data Generates Metabolomic Signatures and Links Them to Candidate Metabolites. Journal of Proteome Research 2019, 18 (9) , 3360-3368.
    17. Kristina Elisa Haslauer, Daniel Hemmler, Philippe Schmitt-Kopplin, Silke Sophie Heinzmann. Guidelines for the Use of Deuterium Oxide (D2O) in 1H NMR Metabolomics. Analytical Chemistry 2019, 91 (17) , 11063-11069.
    18. Liladhar Paudel, G. A. Nagana Gowda, Daniel Raftery. Extractive Ratio Analysis NMR Spectroscopy for Metabolite Identification in Complex Biological Mixtures. Analytical Chemistry 2019, 91 (11) , 7373-7378.
    19. Hannah J. Lees, Jonathan R. Swann, Simon Poucher, Elaine Holmes, Ian D. Wilson, Jeremy K. Nicholson. Obesity and Cage Environment Modulate Metabolism in the Zucker Rat: A Multiple Biological Matrix Approach to Characterizing Metabolic Phenomena. Journal of Proteome Research 2019, 18 (5) , 2160-2174.
    20. Andrés Charris-Molina, Gabriel Riquelme, Paula Burdisso, Pablo A. Hoijemberg. Tackling the Peak Overlap Issue in NMR Metabolomics Studies: 1D Projected Correlation Traces from Statistical Correlation Analysis on Nontilted 2D 1H NMR J-Resolved Spectra. Journal of Proteome Research 2019, 18 (5) , 2241-2253.
    21. Luis Manuel Aguilera-Sáez, Ana Cristina Abreu, Javier Camacho-Rodríguez, Cynthia Victoria González-López, María del Carmen Cerón-García, Ignacio Fernández. NMR Metabolomics as an Effective Tool To Unravel the Effect of Light Intensity and Temperature on the Composition of the Marine Microalgae Isochrysis galbana. Journal of Agricultural and Food Chemistry 2019, 67 (14) , 3879-3889.
    22. Guilherme Dal Poggetto, Laura Castañar, Ralph W. Adams, Gareth A. Morris, Mathias Nilsson. Dissect and Divide: Putting NMR Spectra of Mixtures under the Knife. Journal of the American Chemical Society 2019, 141 (14) , 5766-5771.
    23. Kingshuk Mukhuti, Venkata N. K. B. Adusumalli, Venkataramanan Mahalingam, Bhavtosh Bansal. Classification of Transitions in Upconversion Luminescence of Lanthanides by Two-Dimensional Correlation Analysis. The Journal of Physical Chemistry A 2019, 123 (12) , 2457-2461.
    24. Inês Laíns, Daniela Duarte, António S. Barros, Ana Sofia Martins, Tatiana J. Carneiro, João Q. Gil, John B. Miller, Marco Marques, Tânia S. Mesquita, Patrícia Barreto, Ivana K. Kim, Maria da Luz Cachulo, Demetrios G. Vavvas, Isabel M. Carreira, Joaquim Neto Murta, Rufino Silva, Joan W. Miller, Deeba Husain, Ana M. Gil. Urine Nuclear Magnetic Resonance (NMR) Metabolomics in Age-Related Macular Degeneration. Journal of Proteome Research 2019, 18 (3) , 1278-1288.
    25. Zhigang Liu, Bing Xia, Jasmina Saric, Jürg Utzinger, Elaine Holmes, Jennifer Keiser, Jia V. Li. Effects of Vancomycin and Ciprofloxacin on the NMRI Mouse Metabolism. Journal of Proteome Research 2018, 17 (10) , 3565-3573.
    26. Enrique Almanza-Aguilera, Carl Brunius, M. Rosa Bernal-Lopez, Mar Garcia-Aloy, Francisco Madrid-Gambin, Francisco J. Tinahones, Ricardo Gómez-Huelgas, Rikard Landberg, Cristina Andres-Lacueva. Impact in Plasma Metabolome as Effect of Lifestyle Intervention for Weight-Loss Reveals Metabolic Benefits in Metabolically Healthy Obese Women. Journal of Proteome Research 2018, 17 (8) , 2600-2610.
    27. Francisco Madrid-Gambin, Carl Brunius, Mar Garcia-Aloy, Sheila Estruel-Amades, Rikard Landberg, Cristina Andres-Lacueva. Untargeted 1H NMR-Based Metabolomics Analysis of Urine and Serum Profiles after Consumption of Lentils, Chickpeas, and Beans: An Extended Meal Study To Discover Dietary Biomarkers of Pulses. Journal of Agricultural and Food Chemistry 2018, 66 (27) , 6997-7005.
    28. Ramin Nikzad-Langerodi, Werner Zellinger, Edwin Lughofer, Susanne Saminger-Platz. Domain-Invariant Partial-Least-Squares Regression. Analytical Chemistry 2018, 90 (11) , 6693-6701.
    29. Yasuhiro Date and Jun Kikuchi . Application of a Deep Neural Network to Metabolomics Studies and Its Performance in Determining Important Variables. Analytical Chemistry 2018, 90 (3) , 1805-1810.
    30. Pablo A. Hoijemberg and István Pelczer . Fast Metabolite Identification in Nuclear Magnetic Resonance Metabolomic Studies: Statistical Peak Sorting and Peak Overlap Detection for More Reliable Database Queries. Journal of Proteome Research 2018, 17 (1) , 392-401.
    31. Andrea Rodriguez-Martinez, Joram M. Posma, Rafael Ayala, Nikita Harvey, Beatriz Jimenez, Ana L. Neves, John C. Lindon, Kazuhiro Sonomura, Taka-Aki Sato, Fumihiko Matsuda, Pierre Zalloua, Dominique Gauguier, Jeremy K. Nicholson, and Marc-Emmanuel Dumas . J-Resolved 1H NMR 1D-Projections for Large-Scale Metabolic Phenotyping Studies: Application to Blood Plasma Analysis. Analytical Chemistry 2017, 89 (21) , 11405-11412.
    32. Rhiannon Bray, Stefano Cacciatore, Beatriz Jiménez, Rufus Cartwright, Alex Digesu, Ruwan Fernando, Elaine Holmes, Jeremy K. Nicholson, Phillip R. Bennett, David A. MacIntyre, and Vik Khullar . Urinary Metabolic Phenotyping of Women with Lower Urinary Tract Symptoms. Journal of Proteome Research 2017, 16 (11) , 4208-4216.
    33. Raphaële Castagné, Claire Laurence Boulangé, Ibrahim Karaman, Gianluca Campanella, Diana L. Santos Ferreira, Manuja R. Kaluarachchi, Benjamin Lehne, Alireza Moayyeri, Matthew R. Lewis, Konstantina Spagou, Anthony C. Dona, Vangelis Evangelos, Russell Tracy, Philip Greenland, John C. Lindon, David Herrington, Timothy M. D. Ebbels, Paul Elliott, Ioanna Tzoulaki, and Marc Chadeau-Hyam . Improving Visualization and Interpretation of Metabolome-Wide Association Studies: An Application in a Population-Based Cohort Using Untargeted 1H NMR Metabolic Profiling. Journal of Proteome Research 2017, 16 (10) , 3623-3633.
    34. Cheng Wang, Lidong He, Da-Wei Li, Lei Bruschweiler-Li, Alan G. Marshall, and Rafael Brüschweiler . Accurate Identification of Unknown and Known Metabolic Mixture Components by Combining 3D NMR with Fourier Transform Ion Cyclotron Resonance Tandem Mass Spectrometry. Journal of Proteome Research 2017, 16 (10) , 3774-3786.
    35. Yuhui Yang, Hui Zhang, Biao Yan, Tianyu Zhang, Ying Gao, Yonghui Shi, and Guowei Le . Health Effects of Dietary Oxidized Tyrosine and Dityrosine Administration in Mice with Nutrimetabolomic Strategies. Journal of Agricultural and Food Chemistry 2017, 65 (32) , 6957-6971.
    36. Di Chen, Fang Liu, Jian-Bo Wan, Chao-Qiang Lai, and Li-rong Shen . Effect of Major Royal Jelly Proteins on Spatial Memory in Aged Rats: Metabolomics Analysis in Urine. Journal of Agricultural and Food Chemistry 2017, 65 (15) , 3151-3159.
    37. Elena Chekmeneva, Gonçalo dos Santos Correia, Queenie Chan, Anisha Wijeyesekera, Adrienne Tin, Jeffery Hunter Young, Paul Elliott, Jeremy K. Nicholson, and Elaine Holmes . Optimization and Application of Direct Infusion Nanoelectrospray HRMS Method for Large-Scale Urinary Metabolic Phenotyping in Molecular Epidemiology. Journal of Proteome Research 2017, 16 (4) , 1646-1658.
    38. Inês Lamego, M. Paula M. Marques, Iola F. Duarte, Ana S. Martins, Helena Oliveira, and Ana M. Gil . Impact of the Pd2Spermine Chelate on Osteosarcoma Metabolism: An NMR Metabolomics Study. Journal of Proteome Research 2017, 16 (4) , 1773-1783.
    39. Joram M. Posma, Isabel Garcia-Perez, James C. Heaton, Paula Burdisso, John C. Mathers, John Draper, Matt Lewis, John C. Lindon, Gary Frost, Elaine Holmes, and Jeremy K. Nicholson . Integrated Analytical and Statistical Two-Dimensional Spectroscopy Strategy for Metabolite Identification: Application to Dietary Biomarkers. Analytical Chemistry 2017, 89 (6) , 3300-3309.
    40. Muhammad Saeed Ahmad, Munirah Alsaleh, Torben Kimhofer, Sultan Ahmad, Wisam Jamal, Siraj Omar Wali, Jeremy Kirk Nicholson, Zoheir Abdullah Damanhouri, and Elaine Holmes . Metabolic Phenotype of Obesity in a Saudi Population. Journal of Proteome Research 2017, 16 (2) , 635-644.
    41. Michel Frédérich, Bernard Pirotte, Marianne Fillet, and Pascal de Tullio . Metabolomics as a Challenging Approach for Medicinal Chemistry and Personalized Medicine. Journal of Medicinal Chemistry 2016, 59 (19) , 8649-8666.
    42. José I. Serrano-Contreras, Isabel García-Pérez, María E. Meléndez-Camargo, and L. Gerardo Zepeda . NMR-Based Metabonomic Analysis of Physiological Responses to Starvation and Refeeding in the Rat. Journal of Proteome Research 2016, 15 (9) , 3241-3254.
    43. Francesco Del Carratore, Milena Lussu, Marta Anna Kowalik, Andrea Perra, Julian Leether Griffin, Luigi Atzori, and Massimiliano Grosso . Statistical Health Monitoring Applied to a Metabolomic Study of Experimental Hepatocarcinogenesis: An Alternative Approach to Supervised Methods for the Identification of False Positives. Analytical Chemistry 2016, 88 (16) , 7921-7929.
    44. Dae-Yong Yun, Young-Gyu Kang, Bohyun Yun, Eun-Hee Kim, Myoyeon Kim, Jun Seong Park, John Hwan Lee, and Young-Shick Hong . Distinctive Metabolism of Flavonoid between Cultivated and Semiwild Soybean Unveiled through Metabolomics Approach. Journal of Agricultural and Food Chemistry 2016, 64 (29) , 5773-5783.
    45. Xin Zou, Elaine Holmes, Jeremy K Nicholson, and Ruey Leng Loo . Automatic Spectroscopic Data Categorization by Clustering Analysis (ASCLAN): A Data-Driven Approach for Distinguishing Discriminatory Metabolites for Phenotypic Subclasses. Analytical Chemistry 2016, 88 (11) , 5670-5679.
    46. Benjamin J. Blaise, Gonçalo Correia, Adrienne Tin, J. Hunter Young, Anne-Claire Vergnaud, Matthew Lewis, Jake T. M. Pearce, Paul Elliott, Jeremy K. Nicholson, Elaine Holmes, and Timothy M. D. Ebbels . Power Analysis and Sample Size Determination in Metabolic Phenotyping. Analytical Chemistry 2016, 88 (10) , 5179-5188.
    47. Eun-Hye Song, Hyun-Ju Kim, Jaesik Jeong, Hyun-Jung Chung, Han-Yong Kim, Eunjung Bang, and Young-Shick Hong . A 1H HR-MAS NMR-Based Metabolomic Study for Metabolic Characterization of Rice Grain from Various Oryza sativa L. Cultivars. Journal of Agricultural and Food Chemistry 2016, 64 (15) , 3009-3016.
    48. Isabel Garcia-Perez, Joram M. Posma, Edward S. Chambers, Jeremy K. Nicholson, John C. Mathers, Manfred Beckmann, John Draper, Elaine Holmes, and Gary Frost . An Analytical Pipeline for Quantitative Characterization of Dietary Intake: Application To Assess Grape Intake. Journal of Agricultural and Food Chemistry 2016, 64 (11) , 2423-2431.
    49. Jie Hao, Manuel Liebeke, Ulf Sommer, Mark R. Viant, Jacob G. Bundy, and Timothy M. D. Ebbels . Statistical Correlations between NMR Spectroscopy and Direct Infusion FT-ICR Mass Spectrometry Aid Annotation of Unknowns in Metabolomics. Analytical Chemistry 2016, 88 (5) , 2583-2589.
    50. Yuka Shiokawa, Takuma Misawa, Yasuhiro Date, and Jun Kikuchi . Application of Market Basket Analysis for the Visualization of Transaction Data Based on Human Lifestyle and Spectroscopic Measurements. Analytical Chemistry 2016, 88 (5) , 2714-2719.
    51. Abdul-Hamid Emwas, Raja Roy, Ryan T. McKay, Danielle Ryan, Lorraine Brennan, Leonardo Tenori, Claudio Luchinat, Xin Gao, Ana Carolina Zeri, G. A. Nagana Gowda, Daniel Raftery, Christoph Steinbeck, Reza M. Salek, and David S. Wishart . Recommendations and Standardization of Biomarker Quantification Using NMR-Based Metabolomics with Particular Focus on Urinary Analysis. Journal of Proteome Research 2016, 15 (2) , 360-373.
    52. Sílvia O. Diaz, Joana Pinto, António S. Barros, Elisabete Morais, Daniela Duarte, Fátima Negrão, Cristina Pita, Maria do Céu Almeida, Isabel M. Carreira, Manfred Spraul, and Ana M. Gil . Newborn Urinary Metabolic Signatures of Prematurity and Other Disorders: A Case Control Study. Journal of Proteome Research 2016, 15 (1) , 311-325.
    53. Yipeng Song, Ruifang Zhao, Yili Hu, Fuhua Hao, Ning Li, Guangjun Nie, Huiru Tang, and Yulan Wang . Assessment of the Biological Effects of a Multifunctional Nano-Drug-Carrier and Its Encapsulated Drugs. Journal of Proteome Research 2015, 14 (12) , 5193-5201.
    54. Alexandros Pechlivanis, Konstantinos G. Papaioannou, George Tsalis, Ploutarchos Saraslanidis, Vassilis Mougios, and Georgios A. Theodoridis . Monitoring the Response of the Human Urinary Metabolome to Brief Maximal Exercise by a Combination of RP-UPLC-MS and 1H NMR Spectroscopy. Journal of Proteome Research 2015, 14 (11) , 4610-4622.
    55. Silke S. Heinzmann, Elaine Holmes, Sunil Kochhar, Jeremy K. Nicholson, and Philippe Schmitt-Kopplin . 2-Furoylglycine as a Candidate Biomarker of Coffee Consumption. Journal of Agricultural and Food Chemistry 2015, 63 (38) , 8615-8621.
    56. Aurelien Amiot, Anthony C. Dona, Anisha Wijeyesekera, Christophe Tournigand, Isabelle Baumgaertner, Yann Lebaleur, Iradj Sobhani, and Elaine Holmes . 1H NMR Spectroscopy of Fecal Extracts Enables Detection of Advanced Colorectal Neoplasia. Journal of Proteome Research 2015, 14 (9) , 3871-3881.
    57. Joana Pinto, Lara M. Almeida, Ana S. Martins, Daniela Duarte, António S. Barros, Eulália Galhano, Cristina Pita, Maria do Céu Almeida, Isabel M. Carreira, and Ana M. Gil . Prediction of Gestational Diabetes through NMR Metabolomics of Maternal Blood. Journal of Proteome Research 2015, 14 (6) , 2696-2706.
    58. Chaevien S. Clendinen, Christian Pasquel, Ramadan Ajredini, and Arthur S. Edison . 13C NMR Metabolomics: INADEQUATE Network Analysis. Analytical Chemistry 2015, 87 (11) , 5698-5706.
    59. Joana Pinto, António S. Barros, Maria Rosário M. Domingues, Brian J. Goodfellow, Eulália Galhano, Cristina Pita, Maria do Céu Almeida, Isabel M. Carreira, and Ana M. Gil . Following Healthy Pregnancy by NMR Metabolomics of Plasma and Correlation to Urine. Journal of Proteome Research 2015, 14 (2) , 1263-1274.
    60. Cynthia K. Larive, Gregory A. Barding, Jr., and Meredith M. Dinges . NMR Spectroscopy for Metabolomics and Metabolic Profiling. Analytical Chemistry 2015, 87 (1) , 133-146.
    61. 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.
    62. 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.
    63. Santosh Lamichhane, Christian C. Yde, Sofia Forssten, Arthur C. Ouwehand, Markku Saarinen, Henrik Max Jensen, Glenn R. Gibson, Robert Rastall, Francesca Fava, and Hanne Christine Bertram . Impact of Dietary Polydextrose Fiber on the Human Gut Metabolome. Journal of Agricultural and Food Chemistry 2014, 62 (40) , 9944-9951.
    64. 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.
    65. Marta R. M. Lima, Sílvia O. Diaz, Inês Lamego, Michael A. Grusak, Marta W. Vasconcelos, and Ana M. Gil . Nuclear Magnetic Resonance Metabolomics of Iron Deficiency in Soybean Leaves. Journal of Proteome Research 2014, 13 (6) , 3075-3087.
    66. 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.
    67. Bradley Worley and Robert Powers . MVAPACK: A Complete Data Handling Package for NMR Metabolomics. ACS Chemical Biology 2014, 9 (5) , 1138-1144.
    68. Kerem Bingol and Rafael Brüschweiler . Multidimensional Approaches to NMR-Based Metabolomics. Analytical Chemistry 2014, 86 (1) , 47-57.
    69. Ichrak Toumi, Bruno Torrésani, and Stefano Caldarelli . Effective Processing of Pulse Field Gradient NMR of Mixtures by Blind Source Separation. Analytical Chemistry 2013, 85 (23) , 11344-11351.
    70. Haiwei Gu, G. A. Nagana Gowda, Fausto Carnevale Neto, Mark R. Opp, and Daniel Raftery . RAMSY: Ratio Analysis of Mass Spectrometry to Improve Compound Identification. Analytical Chemistry 2013, 85 (22) , 10771-10779.
    71. 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.
    72. Timothy R. Rudd, Eleonora Macchi, Laura Muzi, Monica Ferro, Davide Gaudesi, Giangiacomo Torri, Benito Casu, Marco Guerrini, and Edwin A. Yates . Unravelling Structural Information from Complex Mixtures Utilizing Correlation Spectroscopy Applied to HSQC Spectra. Analytical Chemistry 2013, 85 (15) , 7487-7493.
    73. Hongde Li, Hong Wei, Yong Wang, Huiru Tang, and Yulan Wang . Enhanced Green Fluorescent Protein Transgenic Expression In Vivo Is Not Biologically Inert. Journal of Proteome Research 2013, 12 (8) , 3801-3808.
    74. Selena E. Richards, Yulan Wang, Sandrine P. Claus, Dennis Lawler, Sunil Kochhar, Elaine Holmes, and Jeremy K. Nicholson . Metabolic Phenotype Modulation by Caloric Restriction in a Lifelong Dog Study. Journal of Proteome Research 2013, 12 (7) , 3117-3127.
    75. 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.
    76. Marie-Cécile Alexandre-Gouabau, Frédérique Courant, Thomas Moyon, Alice Küster, Gwénaëlle Le Gall, Illa Tea, Jean-Philippe Antignac, and Dominique Darmaun . Maternal and Cord Blood LC-HRMS Metabolomics Reveal Alterations in Energy and Polyamine Metabolism, and Oxidative Stress in Very-low Birth Weight Infants. Journal of Proteome Research 2013, 12 (6) , 2764-2778.
    77. 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.
    78. 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.
    79. 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.
    80. 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.
    81. 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.
    82. 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.
    83. 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.
    84. 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.
    85. 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.
    86. 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.
    87. 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.
    88. 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.
    89. 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.
    90. 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.
    91. 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.
    92. 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.
    93. 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.
    94. 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.
    95. 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.
    96. 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.
    97. 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.
    98. 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.
    99. 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.
    100. 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.
    Load more citations

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Your Mendeley pairing has expired. Please reconnect