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

Targeted Profiling:  Quantitative Analysis of 1H NMR Metabolomics Data

View Author Information
Chenomx Inc., Edmonton, Alberta, Canada, and Metabolomics Research Centre, University of Calgary, Calgary, Canada
Cite this: Anal. Chem. 2006, 78, 13, 4430–4442
Publication Date (Web):May 17, 2006
Copyright © 2006 American Chemical Society

    Article Views





    Other access options
    Supporting Info (1)»


    Extracting meaningful information from complex spectroscopic data of metabolite mixtures is an area of active research in the emerging field of “metabolomics”, which combines metabolism, spectroscopy, and multivariate statistical analysis (pattern recognition) methods. Chemometric analysis and comparison of 1H NMR1 spectra is commonly hampered by intersample peak position and line width variation due to matrix effects (pH, ionic strength, etc.). Here a novel method for mixture analysis is presented, defined as “targeted profiling”. Individual NMR resonances of interest are mathematically modeled from pure compound spectra. This database is then interrogated to identify and quantify metabolites in complex spectra of mixtures, such as biofluids. The technique is validated against a traditional “spectral binning” analysis on the basis of sensitivity to water suppression (presaturation, NOESY-presaturation, WET, and CPMG), relaxation effects, and NMR spectral acquisition times (3, 4, 5, and 6 s/scan) using PCA pattern recognition analysis. In addition, a quantitative validation is performed against various metabolites at physiological concentrations (9 μM−8 mM). “Targeted profiling” is highly stable in PCA-based pattern recognition, insensitive to water suppression, relaxation times (within the ranges examined), and scaling factors; hence, direct comparison of data acquired under varying conditions is made possible. In particular, analysis of metabolites at low concentration and overlapping regions are well suited to this analysis. We discuss how targeted profiling can be applied for mixture analysis and examine the effect of various acquisition parameters on the accuracy of quantification.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.


    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

     Chenomx Inc.

     University of Calgary.


     Corresponding author. Tel:  780-492-8919. Fax:  780-492-5329. E-mail:  [email protected].


     Current address:  Metabolomics Centre, Department of Medicine, University of Alberta, Edmonton, Alberta, Canada.

    Supporting Information

    Terms & Conditions

    Electronic Supporting Information files are available without a subscription to ACS Web Editions. The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information. Files available from the ACS website may be downloaded for personal use only. Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machine-readable form or any other form without permission from the American Chemical Society. For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. Information about how to use the RightsLink permission system can be found at

    Cited By

    This article is cited by 771 publications.

    1. Barbara Domżał, Ewa Klaudia Nawrocka, Dariusz Gołowicz, Michał Aleksander Ciach, Błażej Miasojedow, Krzysztof Kazimierczuk, Anna Gambin. Magnetstein: An Open-Source Tool for Quantitative NMR Mixture Analysis Robust to Low Resolution, Distorted Lineshapes, and Peak Shifts. Analytical Chemistry 2024, 96 (1) , 188-196.
    2. Naoki Saito. Fresh Dual Presaturation Method for Analyzing H2O-Rich Samples Using Quantitative 1H NMR. Analytical Chemistry 2023, 95 (20) , 7855-7862.
    3. Yongpei Wang, Xingxing Liu, Liheng Dong, Kian-Kai Cheng, Caigui Lin, Xiaomin Wang, Jiyang Dong, Lingli Deng, Daniel Raftery. iMSEA: A Novel Metabolite Set Enrichment Analysis Strategy to Decipher Drug Interactions. Analytical Chemistry 2023, 95 (15) , 6203-6211.
    4. Vani Mishra, Gurudayal Prajapati, Vikas Baranwal, Rohit Kumar Mishra. NMR-Based Metabolomic Imprinting Elucidates Macrophage Polarization of THP-1 Cell Lines Stimulated by Zinc Oxide Nanoparticles. ACS Applied Bio Materials 2022, 5 (10) , 4873-4885.
    5. Priyamvada Gupta, Ashish Verma, Nilesh Rai, Anurag Kumar Singh, Santosh Kumar Singh, Brijesh Kumar, Rajiv Kumar, Vibhav Gautam. Mass Spectrometry-Based Technology and Workflows for Studying the Chemistry of Fungal Endophyte Derived Bioactive Compounds. ACS Chemical Biology 2021, 16 (11) , 2068-2086.
    6. Hanna E. Röhnisch, Jan Eriksson, Lan V. Tran, Elisabeth Müllner, Corine Sandström, Ali A. Moazzami. Improved Automated Quantification Algorithm (AQuA) and Its Application to NMR-Based Metabolomics of EDTA-Containing Plasma. Analytical Chemistry 2021, 93 (25) , 8729-8738.
    7. Susan Cheng, Shuyang Ye, Chirag N. Apte, Andrei K. Yudin, Dwight S. Seferos. Improving the Kumada Catalyst Transfer Polymerization with Water-Scavenging Grignard Reagents. ACS Macro Letters 2021, 10 (6) , 697-701.
    8. Giuseppe Castaldo, Imma Pagano, Manuela Grimaldi, Carmen Marino, Paola Molettieri, Angelo Santoro, Ilaria Stillitano, Rocco Romano, Paola Montoro, Anna Maria D’Ursi, Luca Rastrelli. Effect of Very-Low-Calorie Ketogenic Diet on Psoriasis Patients: A Nuclear Magnetic Resonance-Based Metabolomic Study. Journal of Proteome Research 2021, 20 (3) , 1509-1521.
    9. Gaëlle Lefort, Laurence Liaubet, Nathalie Marty-Gasset, Cécile Canlet, Nathalie Vialaneix, Rémi Servien. Joint Automatic Metabolite Identification and Quantification of a Set of 1H NMR Spectra. Analytical Chemistry 2021, 93 (5) , 2861-2870.
    10. Ivica Kopriva, Ivanka Jerić, Marijana Popović Hadžija, Mirko Hadžija, Marijana Vučić Lovrenčić. Non-negative Least Squares Approach to Quantification of 1H Nuclear Magnetic Resonance Spectra of Human Urine. Analytical Chemistry 2021, 93 (2) , 745-751.
    11. Štěpán Horník, Jan Sýkora, Jaroslav Schwarz, Vladimír Ždímal. Nuclear Magnetic Resonance Aerosolomics: A Tool for Analysis of Polar Compounds in Atmospheric Aerosols. ACS Omega 2020, 5 (36) , 22750-22758.
    12. Caigui Lin, Jiyang Dong, Zhiliang Wei, Kian-Kai Cheng, Jie Li, Song You, Yueyue Liu, Xiaomin Wang, Zhong Chen. 1H NMR-Based Metabolic Profiles Delineate the Anticancer Effect of Vitamin C and Oxaliplatin on Hepatocellular Carcinoma Cells. Journal of Proteome Research 2020, 19 (2) , 781-793.
    13. Xiang Tian, Genwei Zhang, Zhu Zou, Zhibo Yang. Anticancer Drug Affects Metabolomic Profiles in Multicellular Spheroids: Studies Using Mass Spectrometry Imaging Combined with Machine Learning. Analytical Chemistry 2019, 91 (9) , 5802-5809.
    14. Sascha Münster-Müller, Ralf Zimmermann, Michael Pütz. A Novel Impurity-Profiling Workflow with the Combination of Flash-Chromatography, UHPLC-MS, and Multivariate Data Analysis for Highly Pure Drugs: A Study on the Synthetic Cannabinoid MDMB-CHMICA. Analytical Chemistry 2018, 90 (17) , 10559-10567.
    15. Alice Martinic, Javad Barouei, Zach Bendiks, Darya Mishchuk, Dustin D. Heeney, Roy Martin, Maria L. Marco, Carolyn M. Slupsky. Supplementation of Lactobacillus plantarum Improves Markers of Metabolic Dysfunction Induced by a High Fat Diet. Journal of Proteome Research 2018, 17 (8) , 2790-2802.
    16. Meredith M. Dinges, Christian Lytle, Cynthia K. Larive. 1H NMR-Based Identification of Intestinally Absorbed Metabolites by Ussing Chamber Analysis of the Rat Cecum. Analytical Chemistry 2018, 90 (6) , 4196-4202.
    17. Rubén Barrilero, Miriam Gil, Núria Amigó, Cintia B. Dias, Lisa G. Wood, Manohar L. Garg, Josep Ribalta, Mercedes Heras, Maria Vinaixa, and Xavier Correig . LipSpin: A New Bioinformatics Tool for Quantitative 1H NMR Lipid Profiling. Analytical Chemistry 2018, 90 (3) , 2031-2040.
    18. Hanna E. Röhnisch, Jan Eriksson, Elisabeth Müllner, Peter Agback, Corine Sandström, and Ali A. Moazzami . AQuA: An Automated Quantification Algorithm for High-Throughput NMR-Based Metabolomics and Its Application in Human Plasma. Analytical Chemistry 2018, 90 (3) , 2095-2102.
    19. Yazhou Zhao, Jianmei Zhang, Yanping Chen, Zhiguo Li, Hongyi Nie, Wenjun Peng, and Songkun Su . Altered Serum Metabolite Profiling and Relevant Pathway Analysis in Rats Stimulated by Honeybee Venom: New Insight into Allergy to Honeybee Venom. Journal of Agricultural and Food Chemistry 2018, 66 (4) , 871-880.
    20. Jingwei Cai, Jingtao Zhang, Yuan Tian, Limin Zhang, Emmanuel Hatzakis, Kristopher W. Krausz, Philip B. Smith, Frank J. Gonzalez, and Andrew D. Patterson . Orthogonal Comparison of GC–MS and 1H NMR Spectroscopy for Short Chain Fatty Acid Quantitation. Analytical Chemistry 2017, 89 (15) , 7900-7906.
    21. Ruben Barrilero, Noelia Ramírez, Joan Carles Vallvé, Delia Taverner, Rocío Fuertes, Núria Amigó, and Xavier Correig . Unravelling and Quantifying the “NMR-Invisible” Metabolites Interacting with Human Serum Albumin by Binding Competition and T2 Relaxation-Based Decomposition Analysis. Journal of Proteome Research 2017, 16 (5) , 1847-1856.
    22. Jens Wallmeier, Claudia Samol, Lisa Ellmann, Helena U. Zacharias, Franziska C. Vogl, Muriel Garcia, Katja Dettmer, Peter J. Oefner, Wolfram Gronwald, and GCKD Study Investigators . Quantification of Metabolites by NMR Spectroscopy in the Presence of Protein. Journal of Proteome Research 2017, 16 (4) , 1784-1796.
    23. Rasika S. Phansalkar, Charlotte Simmler, Jonathan Bisson, Shao-Nong Chen, David C. Lankin, James B. McAlpine, Matthias Niemitz, and Guido F. Pauli . Evolution of Quantitative Measures in NMR: Quantum Mechanical qHNMR Advances Chemical Standardization of a Red Clover (Trifolium pratense) Extract. Journal of Natural Products 2017, 80 (3) , 634-647.
    24. Oluyemi S. Falegan, Hans J. Vogel, Dustin S. Hittel, Lauren G. Koch, Steven L. Britton, Russ. T. Hepple, and Jane Shearer . High Aerobic Capacity Mitigates Changes in the Plasma Metabolomic Profile Associated with Aging. Journal of Proteome Research 2017, 16 (2) , 798-805.
    25. Jessica E. Laine, Kathryn A. Bailey, Andrew F. Olshan, Lisa Smeester, Zuzana Drobná, Miroslav Stýblo, Christelle Douillet, Gonzalo García-Vargas, Marisela Rubio-Andrade, Wimal Pathmasiri, Susan McRitchie, Susan J. Sumner, and Rebecca C. Fry . Neonatal Metabolomic Profiles Related to Prenatal Arsenic Exposure. Environmental Science & Technology 2017, 51 (1) , 625-633.
    26. Valentina Di Gialleonardo, Sui Seng Tee, Hannah N. Aldeborgh, Vesselin Z. Miloushev, Lidia S. Cunha, George D. Sukenick, and Kayvan R. Keshari . High-Throughput Indirect Quantitation of 13C Enriched Metabolites Using 1H NMR. Analytical Chemistry 2016, 88 (22) , 11147-11153.
    27. Wei Guo, Chunying Jiang, Liu Yang, Tianqi Li, Xia Liu, Mengxia Jin, Kai Qu, Huili Chen, Xiangju Jin, Hongyue Liu, Haibo Zhu, and Yinghong Wang . Quantitative Metabolomic Profiling of Plasma, Urine, and Liver Extracts by 1H NMR Spectroscopy Characterizes Different Stages of Atherosclerosis in Hamsters. Journal of Proteome Research 2016, 15 (10) , 3500-3510.
    28. Beata Mickiewicz, Sung Y. Shin, Ambra Pozzi, Hans J. Vogel, and Andrea L. Clark . Serum Metabolite Profiles Are Altered by Erlotinib Treatment and the Integrin α1-Null Genotype but Not by Post-Traumatic Osteoarthritis. Journal of Proteome Research 2016, 15 (3) , 815-825.
    29. Marcelo Maraschin, Amélia Somensi-Zeggio, Simone K. Oliveira, Shirley Kuhnen, Maíra M. Tomazzoli, Josiane C. Raguzzoni, Ana C. M. Zeri, Rafael Carreira, Sara Correia, Christopher Costa, and Miguel Rocha . Metabolic Profiling and Classification of Propolis Samples from Southern Brazil: An NMR-Based Platform Coupled with Machine Learning. Journal of Natural Products 2016, 79 (1) , 13-23.
    30. Chaevien S. Clendinen, Christian Pasquel, Ramadan Ajredini, and Arthur S. Edison . 13C NMR Metabolomics: INADEQUATE Network Analysis. Analytical Chemistry 2015, 87 (11) , 5698-5706.
    31. Sandi Yen, Julie A. K. McDonald, Kathleen Schroeter, Kaitlyn Oliphant, Stanislav Sokolenko, Eric J. M. Blondeel, Emma Allen-Vercoe, and Marc G. Aucoin . Metabolomic Analysis of Human Fecal Microbiota: A Comparison of Feces-Derived Communities and Defined Mixed Communities. Journal of Proteome Research 2015, 14 (3) , 1472-1482.
    32. G. A. Nagana Gowda, Yashas N. Gowda, and Daniel Raftery . Expanding the Limits of Human Blood Metabolite Quantitation Using NMR Spectroscopy. Analytical Chemistry 2015, 87 (1) , 706-715.
    33. Andrea Motta, Debora Paris, Maria D’Amato, Dominique Melck, Cecilia Calabrese, Carolina Vitale, Anna A. Stanziola, Gaetano Corso, Matteo Sofia, and Mauro Maniscalco . NMR Metabolomic Analysis of Exhaled Breath Condensate of Asthmatic Patients at Two Different Temperatures. Journal of Proteome Research 2014, 13 (12) , 6107-6120.
    34. Alesia Walker, Marianna Lucio, Barbara Pfitzner, Markus F. Scheerer, Susanne Neschen, Martin Hrabě de Angelis, Anton Hartmann, and Philippe Schmitt-Kopplin . Importance of Sulfur-Containing Metabolites in Discriminating Fecal Extracts between Normal and Type-2 Diabetic Mice. Journal of Proteome Research 2014, 13 (10) , 4220-4231.
    35. Elizabeth L. Chin, Darya O. Mishchuk, Andrew P. Breksa, and Carolyn M. Slupsky . Metabolite Signature of Candidatus Liberibacter asiaticus Infection in Two Citrus Varieties. Journal of Agricultural and Food Chemistry 2014, 62 (28) , 6585-6591.
    36. Adrien Le Guennec, Patrick Giraudeau, and Stefano Caldarelli . Evaluation of Fast 2D NMR for Metabolomics. Analytical Chemistry 2014, 86 (12) , 5946-5954.
    37. Mary Cloud B. Ammons, Brian P. Tripet, Ross P. Carlson, Kelly R. Kirker, Michael A. Gross, Jessica J. Stanisich, and Valérie Copié . Quantitative NMR Metabolite Profiling of Methicillin-Resistant and Methicillin-Susceptible Staphylococcus aureus Discriminates between Biofilm and Planktonic Phenotypes. Journal of Proteome Research 2014, 13 (6) , 2973-2985.
    38. Stanislav Sokolenko, Eric J. M. Blondeel, Nada Azlah, Ben George, Steffen Schulze, David Chang, and Marc G. Aucoin . Profiling Convoluted Single-Dimension Proton NMR Spectra: A Plackett–Burman Approach for Assessing Quantification Error of Metabolites in Complex Mixtures with Application to Cell Culture. Analytical Chemistry 2014, 86 (7) , 3330-3337.
    39. Arnald Alonso, Miguel A. Rodríguez, Maria Vinaixa, Raül Tortosa, Xavier Correig, Antonio Julià, and Sara Marsal . Focus: A Robust Workflow for One-Dimensional NMR Spectral Analysis. Analytical Chemistry 2014, 86 (2) , 1160-1169.
    40. 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.
    41. Aifric O’Sullivan, Xuan He, Elizabeth M. S. McNiven, Neill W. Haggarty, Bo Lönnerdal, and Carolyn M. Slupsky . Early Diet Impacts Infant Rhesus Gut Microbiome, Immunity, and Metabolism. Journal of Proteome Research 2013, 12 (6) , 2833-2845.
    42. Manuel Liebeke, Jie Hao, Timothy M. D. Ebbels, and Jacob G. Bundy . Combining Spectral Ordering with Peak Fitting for One-Dimensional NMR Quantitative Metabolomics. Analytical Chemistry 2013, 85 (9) , 4605-4612.
    43. San-Yuan Wang, Ching-Hua Kuo, and Yufeng J. Tseng . Batch Normalizer: A Fast Total Abundance Regression Calibration Method to Simultaneously Adjust Batch and Injection Order Effects in Liquid Chromatography/Time-of-Flight Mass Spectrometry-Based Metabolomics Data and Comparison with Current Calibration Methods. Analytical Chemistry 2013, 85 (2) , 1037-1046.
    44. Kuo-Ching Wang, San-Yuan Wang, Ching-hua Kuo, and Yufeng J. Tseng . Distribution-Based Classification Method for Baseline Correction of Metabolomic 1D Proton Nuclear Magnetic Resonance Spectra. Analytical Chemistry 2013, 85 (2) , 1231-1239.
    45. Aifric O’Sullivan, Rodney E. Willoughby, Darya Mishchuk, Brisa Alcarraz, Cesar Cabezas-Sanchez, Rene Edgar Condori, Dan David, Rafael Encarnacion, Naaz Fatteh, Josefina Fernandez, Richard Franka, Sara Hedderwick, Conall McCaughey, Joanne Ondrush, Andres Paez-Martinez, Charles Rupprecht, Andres Velasco-Villa, and Carolyn M. Slupsky . Metabolomics of Cerebrospinal Fluid from Humans Treated for Rabies. Journal of Proteome Research 2013, 12 (1) , 481-490.
    46. Adrien Le Guennec, Illa Tea, Ingrid Antheaume, Estelle Martineau, Benoît Charrier, Meerakhan Pathan, Serge Akoka, and Patrick Giraudeau . Fast Determination of Absolute Metabolite Concentrations by Spatially Encoded 2D NMR: Application to Breast Cancer Cell Extracts. Analytical Chemistry 2012, 84 (24) , 10831-10837.
    47. 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.
    48. Anne M. Slisz, Andrew P. Breksa, III, Darya O. Mishchuk, Greg McCollum, and Carolyn M. Slupsky . Metabolomic Analysis of Citrus Infection by ‘Candidatus Liberibacter’ Reveals Insight into Pathogenicity. Journal of Proteome Research 2012, 11 (8) , 4223-4230.
    49. 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.
    50. Rudolf Schicho, Rustem Shaykhutdinov, Jennifer Ngo, Alsu Nazyrova, Christopher Schneider, Remo Panaccione, Gilaad G. Kaplan, Hans J. Vogel, and Martin Storr . Quantitative Metabolomic Profiling of Serum, Plasma, and Urine by 1H NMR Spectroscopy Discriminates between Patients with Inflammatory Bowel Disease and Healthy Individuals. Journal of Proteome Research 2012, 11 (6) , 3344-3357.
    51. Guido F. Pauli, Tanja Gödecke, Birgit U. Jaki, and David C. Lankin . Quantitative 1H NMR. Development and Potential of an Analytical Method: An Update. Journal of Natural Products 2012, 75 (4) , 834-851.
    52. Julia Jordan, Ava Zare, Leland J. Jackson, Hamid R. Habibi, and Aalim M. Weljie . Environmental Contaminant Mixtures at Ambient Concentrations Invoke a Metabolic Stress Response in Goldfish Not Predicted from Exposure to Individual Compounds Alone. Journal of Proteome Research 2012, 11 (2) , 1133-1143.
    53. Tao Ye, Cheng Zheng, Shucha Zhang, G. A. Nagana Gowda, Olga Vitek, and Daniel Raftery . “Add to Subtract”: A Simple Method to Remove Complex Background Signals from the 1H Nuclear Magnetic Resonance Spectra of Mixtures. Analytical Chemistry 2012, 84 (2) , 994-1002.
    54. 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.
    55. Gregory D. Tredwell, Volker Behrends, Florian M. Geier, Manuel Liebeke, and Jacob G. Bundy . Between-Person Comparison of Metabolite Fitting for NMR-Based Quantitative Metabolomics. Analytical Chemistry 2011, 83 (22) , 8683-8687.
    56. 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.
    57. Agnieszka Smolinska, Amos Attali, Lionel Blanchet, Kirsten Ampt, Tinka Tuinstra, Hans van Aken, Ernst Suidgeest, Alain J. van Gool, Theo Luider, Sybren S. Wijmenga, and Lutgarde M.C. Buydens . NMR and Pattern Recognition Can Distinguish Neuroinflammation and Peripheral Inflammation. Journal of Proteome Research 2011, 10 (10) , 4428-4438.
    58. Jose Manuel Garcia-Manteiga, Silvia Mari, Markus Godejohann, Manfred Spraul, Claudia Napoli, Simone Cenci, Giovanna Musco, and Roberto Sitia . Metabolomics of B to Plasma Cell Differentiation. Journal of Proteome Research 2011, 10 (9) , 4165-4176.
    59. Sean C. Booth, Matthew L. Workentine, Jing Wen, Rustem Shaykhutdinov, Hans J. Vogel, Howard Ceri, Raymond J. Turner, and Aalim M. Weljie . Differences in Metabolism between the Biofilm and Planktonic Response to Metal Stress. Journal of Proteome Research 2011, 10 (7) , 3190-3199.
    60. Roger A. Chylla, Kaifeng Hu, James J. Ellinger, and John L. Markley . Deconvolution of Two-Dimensional NMR Spectra by Fast Maximum Likelihood Reconstruction: Application to Quantitative Metabolomics. Analytical Chemistry 2011, 83 (12) , 4871-4880.
    61. Florian M. Geier, Elizabeth J. Want, Armand M. Leroi, and Jacob G. Bundy . Cross-Platform Comparison of Caenorhabditis elegans Tissue Extraction Strategies for Comprehensive Metabolome Coverage. Analytical Chemistry 2011, 83 (10) , 3730-3736.
    62. Xiaotian Zhang, Andrew P. Breksa, III, Darya O. Mishchuk, and Carolyn M. Slupsky . Elevation, Rootstock, and Soil Depth Affect the Nutritional Quality of Mandarin Oranges. Journal of Agricultural and Food Chemistry 2011, 59 (6) , 2672-2679.
    63. Robin A. de Graaf, Golam M. I. Chowdhury, and Kevin L. Behar . Quantification of High-Resolution 1H NMR Spectra from Rat Brain Extracts. Analytical Chemistry 2011, 83 (1) , 216-224.
    64. 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.
    65. Samuel S. W. Szeto, Stacey N. Reinke, Brian D. Sykes, and Bernard D. Lemire. Mutations in the Saccharomyces cerevisiae Succinate Dehydrogenase Result in Distinct Metabolic Phenotypes Revealed Through 1H NMR-Based Metabolic Footprinting. Journal of Proteome Research 2010, 9 (12) , 6729-6739.
    66. G. A. Nagana Gowda, Fariba Tayyari, Tao Ye, Yuliana Suryani, Siwei Wei, Narasimhamurthy Shanaiah, and Daniel Raftery . Quantitative Analysis of Blood Plasma Metabolites Using Isotope Enhanced NMR Methods. Analytical Chemistry 2010, 82 (21) , 8983-8990.
    67. Youngae Jung, Jueun Lee, Joseph Kwon, Kwang-Sik Lee, Do Hyun Ryu, and Geum-Sook Hwang . Discrimination of the Geographical Origin of Beef by 1H NMR-Based Metabolomics. Journal of Agricultural and Food Chemistry 2010, 58 (19) , 10458-10466.
    68. Denis V. Rubtsov, Claire Waterman, Richard A. Currie, Catherine Waterfield, José Domingo Salazar, Jayne Wright and Julian L. Griffin . Application of a Bayesian Deconvolution Approach for High-Resolution 1H NMR Spectra to Assessing the Metabolic Effects of Acute Phenobarbital Exposure in Liver Tissue. Analytical Chemistry 2010, 82 (11) , 4479-4485.
    69. 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.
    70. P. Matthew Joyner, Ronni M. Matheke, Lindsey M. Smith and Robert H. Cichewicz . Probing the Metabolic Aberrations Underlying Mutant Huntingtin Toxicity in Yeast and Assessing Their Degree of Preservation in Humans and Mice. Journal of Proteome Research 2010, 9 (1) , 404-412.
    71. Eun-Jeong Lee, Rustem Shaykhutdinov, Aalim M. Weljie, Hans J. Vogel and Peter J. Facchini, Sang-Un Park and Yong-Kyoung Kim, Tae-Jin Yang. Quality Assessment of Ginseng by 1H NMR Metabolite Fingerprinting and Profiling Analysis. Journal of Agricultural and Food Chemistry 2009, 57 (16) , 7513-7522.
    72. 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.
    73. 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.
    74. So Young Um, Myeon Woo Chung, Kyu-Bong Kim, Seon Hwa Kim, Ji Seon Oh, Hye Young Oh, Hwa Jeong Lee and Ki Hwan Choi . Pattern Recognition Analysis for the Prediction of Adverse Effects by Nonsteroidal Anti-Inflammatory Drugs Using 1H NMR-Based Metabolomics in Rats. Analytical Chemistry 2009, 81 (12) , 4734-4741.
    75. Carolyn M. Slupsky, Andriy Cheypesh, Danny V. Chao, Hao Fu, Kathryn N. Rankin, Thomas J. Marrie and Paige Lacy . Streptococcus pneumoniae and Staphylococcus aureus Pneumonia Induce Distinct Metabolic Responses. Journal of Proteome Research 2009, 8 (6) , 3029-3036.
    76. 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.
    77. Andrew D. Southam, John M. Easton, Grant D. Stentiford, Christian Ludwig, Theodoros N. Arvanitis and Mark R. Viant . Metabolic Changes in Flatfish Hepatic Tumours Revealed by NMR-Based Metabolomics and Metabolic Correlation Networks. Journal of Proteome Research 2008, 7 (12) , 5277-5285.
    78. 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.
    79. Wolfram Gronwald, Matthias S. Klein, Hannelore Kaspar, Stephan R. Fagerer, Nadine Nürnberger, Katja Dettmer, Thomas Bertsch and Peter J. Oefner. Urinary Metabolite Quantification Employing 2D NMR Spectroscopy. Analytical Chemistry 2008, 80 (23) , 9288-9297.
    80. Jake T. M. Pearce, Toby J. Athersuch, Timothy M. D. Ebbels, John C. Lindon, Jeremy K. Nicholson and Hector C. Keun. Robust Algorithms for Automated Chemical Shift Calibration of 1D 1H NMR Spectra of Blood Serum. Analytical Chemistry 2008, 80 (18) , 7158-7162.
    81. Hong-Seok Son, Ki Myong Kim, Frans van den Berg, Geum-Sook Hwang, Won-Mok Park, Cherl-Ho Lee and Young-Shick Hong. 1H Nuclear Magnetic Resonance-Based Metabolomic Characterization of Wines by Grape Varieties and Production Areas. Journal of Agricultural and Food Chemistry 2008, 56 (17) , 8007-8016.
    82. Ethan Yixun Xu, Ally Perlina, Heather Vu, Sean P. Troth, Richard J. Brennan, Amy G. Aslamkhan and Qiuwei Xu . Integrated Pathway Analysis of Rat Urine Metabolic Profiles and Kidney Transcriptomic Profiles To Elucidate the Systems Toxicology of Model Nephrotoxicants. Chemical Research in Toxicology 2008, 21 (8) , 1548-1561.
    83. Travis B. Murdoch, Hao Fu, Sarah MacFarlane, Beate C. Sydora, Richard N. Fedorak and Carolyn M. Slupsky . Urinary Metabolic Profiles of Inflammatory Bowel Disease in Interleukin-10 Gene-Deficient Mice. Analytical Chemistry 2008, 80 (14) , 5524-5531.
    84. Tim De Meyer, Davy Sinnaeve, Bjorn Van Gasse, Elena Tsiporkova, Ernst R. Rietzschel, Marc L. De Buyzere, Thierry C. Gillebert, Sofie Bekaert, José C. Martins and Wim Van Criekinge. NMR-Based Characterization of Metabolic Alterations in Hypertension Using an Adaptive, Intelligent Binning Algorithm. Analytical Chemistry 2008, 80 (10) , 3783-3790.
    85. 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.
    86. Ian A. Lewis,, Seth C. Schommer,, Brendan Hodis,, Kate A. Robb,, Marco Tonelli,, William M. Westler,, Michael R. Sussman, and, John L. Markley. Method for Determining Molar Concentrations of Metabolites in Complex Solutions from Two-Dimensional 1H−13C NMR Spectra. Analytical Chemistry 2007, 79 (24) , 9385-9390.
    87. Carolyn M. Slupsky,, Kathryn N. Rankin,, James Wagner,, Hao Fu,, David Chang,, Aalim M. Weljie,, Erik J. Saude,, Bruce Lix,, Darryl J. Adamko,, Sirish Shah,, Russ Greiner,, Brian D. Sykes, and, Thomas J. Marrie. Investigations of the Effects of Gender, Diurnal Variation, and Age in Human Urinary Metabolomic Profiles. Analytical Chemistry 2007, 79 (18) , 6995-7004.
    88. Aalim M. Weljie,, Reza Dowlatabadi,, B. Joan Miller,, Hans J. Vogel, and, Frank R. Jirik. An Inflammatory Arthritis-Associated Metabolite Biomarker Pattern Revealed by 1H NMR Spectroscopy. Journal of Proteome Research 2007, 6 (9) , 3456-3464.
    89. Sven G. Hyberts,, Gregory J. Heffron,, Nestor G. Tarragona,, Kirty Solanky,, Katherine A. Edmonds,, Harry Luithardt,, Jasna Fejzo,, Michael Chorev,, Huseyin Aktas,, Kimberly Colson,, Kenneth H. Falchuk,, Jose A. Halperin, and, Gerhard Wagner. Ultrahigh-Resolution 1H−13C HSQC Spectra of Metabolite Mixtures Using Nonlinear Sampling and Forward Maximum Entropy Reconstruction. Journal of the American Chemical Society 2007, 129 (16) , 5108-5116.
    90. Michael Lauridsen,, Steen H. Hansen,, Jerzy W. Jaroszewski, and, Claus Cornett. Human Urine as Test Material in 1H NMR-Based Metabonomics:  Recommendations for Sample Preparation and Storage. Analytical Chemistry 2007, 79 (3) , 1181-1186.
    91. Donald G. Robertson,, Michael D. Reily, and, J. David Baker. Metabonomics in Pharmaceutical Discovery and Development. Journal of Proteome Research 2007, 6 (2) , 526-539.
    92. Qiuwei Xu,, Jeffrey R. Sachs,, Ting-Chuan Wang, and, William H. Schaefer. Quantification and Identification of Components in Solution Mixtures from 1D Proton NMR Spectra Using Singular Value Decomposition. Analytical Chemistry 2006, 78 (20) , 7175-7185.
    93. Hadeer Bedair, Mahmoud Hamed, Galal Magdy, Fotouh Rashed Mansour. Spectroscopic techniques for elucidating the mechanism of action of antibacterial agents. Applied Spectroscopy Reviews 2024, 1548 , 1-35.
    94. Hannah E. Laue, Julia A. Bauer, Wimal Pathmasiri, Susan C. J. Sumner, Susan McRitchie, Thomas J. Palys, Anne G. Hoen, Juliette C. Madan, Margaret R. Karagas. Patterns of infant fecal metabolite concentrations and social behavioral development in toddlers. Pediatric Research 2024, 171
    95. Cristina Piras, Isabella Neri, Roberta Pintus, Antonio Noto, Elisabetta Petrella, Francesca Monari, Angelica Dessì, Vassilios Fanos, Luigi Atzori, Fabio Facchinetti. First trimester metabolomics 1H-NMR study of the urinary profile predicts gestational diabetes mellitus development in obese women. The Journal of Maternal-Fetal & Neonatal Medicine 2024, 35 (25) , 8275-8283.
    96. Elin Alexandersson, Corine Sandström, Johan Meijer, Gustav Nestor, Anders Broberg, Hanna E. Röhnisch. Extended automated quantification algorithm (AQuA) for targeted 1H NMR metabolomics of highly complex samples: application to plant root exudates. Metabolomics 2024, 20 (1)
    97. Inger Beate Standal, Rasa Slizyte, Revilija Mozuraityte, Even Moen Kirkholt, Elena Shumilina, Alexander Dikiy. Quality Changes of Cultivated Saccharina latissima as Influenced by Preservation Method During Short Term Storage. Journal of Aquatic Food Product Technology 2024, 33 (1) , 1-18.
    98. Hunny Waswani, Mrinalini Prasad, Rajiv Ranjan. Eco-Metabolomic Studies of Medicinal Plants and Herbal Medicine. 2024, 1-24.
    99. Hannah Kinmonth-Schultz, Stephen Michael Walker, Kerem Bingol, David W. Hoyt, Young-Mo Kim, Lye Meng Markillie, Hugh D. Mitchell, Carrie D. Nicora, Ronald Taylor, Joy K. Ward, . Oligosaccharide production and signaling correlate with delayed flowering in an Arabidopsis genotype grown and selected in high [CO2]. PLOS ONE 2023, 18 (12) , e0287943.
    100. Aidong Wang, Aly Diana, Sofa Rahmannia, Rosalind S Gibson, Lisa A Houghton, Carolyn M Slupsky. Impact of milk secretor status on the fecal metabolome and microbiota of breastfed infants. Gut Microbes 2023, 15 (2)
    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