Lab technician

Publication Policy

We request that any publications, posters, or oral presentations resulting from work performed by The Metabolomics Innovation Centre acknowledge TMIC. This allows the Centre to report information to our funding agencies, such as impact on Canadian researchers. Clients should also keep us apprised of any publications, posters, or oral presentations arising from work performed at TMIC.

Publication List


  1. Blydt-Hansen, T.D., Sharma, A., Wishart, D.S., Mandal, R., Ho, J., Nickerson, P., Rush, D. Urinary metabolomics for noninvasive detection of antibody-mediated rejection in children after kidney transplantation. Transplantation. doi: 10.1097/TP.0000000000001662 (2017).
  2. 28121909
  3. Chen, D., Su, X., Li, Y., Yin, H., Li, L., Li, L. Chemical Isotope Labeling LC-MS for Monitoring Disease Progression and Treatment in Animal Models: Plasma Metabolomics Study of Osteoarthritis Rat Model. Sci Rep 7:40543. doi: 10.1038/srep40543 (2017).
  4. 28091618
  5. Dervishi, E., Zhang, G., Mandal, R., Wishart, D.S., Ametaj, B.N. GC-MS Metabolomics Identifies Metabolite Alterations That Precede Subclinical Mastitis in the Blood of Transition Dairy Cows. J Proteome Res 16(2):433-446. doi: 10.1021/acs.jproteome.6b00538 (2017).
  6. 28152597
  7. Gruber, M.Y., Xia, J., Steppuhn, H., Wall, K., Messer, D., Sharpe, A.G., Acharya, S.N., Wishart, D.S., Johnson, D., Miller, D.R., Taheri, A. Transcript analysis in two alfalfa salt tolerance selected breeding populations relative to a non-tolerant population. Genome 60(2):104-127. doi: 10.1139/gen-2016-0111 (2017).
  8. 28045337
  9. Lopatka, M., Sampat, A.A., Jonkers, S., Adutwum, L.A., Mol, H.G., van der Weg, G., Harynuk, J.J., Schoenmakers, P.J., van Asten, A., Sjerps, M.J., Vivó-Truyols, G. Local Ion Signatures (LIS) for the examination of comprehensive two-dimensional gas chromatography applied to fire debris analysis. Forensic Chemistry 3. (2017).
  10. Neveu, V., Moussy, A., Rouaix, H., Wedekind, R., Pon, A., Knox, C., Wishart, D.S., Scalbert, A. Exposome-Explorer: a manually-curated database on biomarkers of exposure to dietary and environmental factors. Nucleic Acids Res. D1(D979-84) DOI: 10.1093/nar/gkw980 (2017).
  11. 27924041
  12. Ramirez-Gaona, M., Marcu, A., Grant, J., Wu, A., Wishart, D.S. A Web Tool for Generating High Quality Machine-readable Biological Pathways. J Vis Exp (120). doi: 10.3791/54869 (2017).
  13. 28287524
  14. Ramirez-Gaona, M., Marcu, A., Guo, A.C., Sajed, T., Wishart, N.A., Karu, N., Djoumbou-Feunang, Y., Arndt, D., Wishart, D.S. YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res 45(D1):D440-D445. doi: 10.1093/nar/gkw1058 (2017).
  15. 27899612
  16. Reynolds, L.A., Redpath, S.A., Yurist-Doutsch S, Gill N, Brown EM, van der Heijden, J., Brosschot, T.P., Han, J., Marshall, N.C., Woodward, S.E., Valdez, Y., Borchers, C.H., Perona-Wright, G., Finlay, B.B. Enteric helminths promote Salmonella co-infection by altering the intestinal metabolome J. Infect. Dis. 215(8):1245-1254. doi: 10.1093/infdis/jix141 (2017).
  17. 28368463
  18. Ryan, P.M., London, L.E., Bjorndahl, T.C., Mandal, R., Murphy, K., Fitzgerald, G.F., Shanahan, F., Ross, R.P., Wishart, D.S., Caplice, N.M., Stanton, C. Microbiome and metabolome modifying effects of several cardiovascular disease interventions in apo-E(-/-) mice. Microbiome 5(1):30. doi: 10.1186/s40168-017-0246-x (2017).
  19. 28285599
  20. Singh, R., Bezuidenhout, L.W., Jemere, A., Brett, M.J., Harrison, J. Engineering matrix-free laser desorption ionization mass spectrometry using glancing angle deposition films Rapid Communications In Mass Spectrometry. doi: 10.1002/rcm.7826 (2017).
  21. Sung, M.M., Kim, T.T., Soltys, C.M., Hamza, S.M., Byrne, N.J., Masson, G., Park, H., Wishart, D.S., Madsen, K.L., Schertzer, J.D., Dyck, J.R. Improved Glucose Homeostasis in Obese Mice Treated With Resveratrol Is Associated With Alterations in the Gut Microbiome. Diabetes 66(2):418-425. doi: 10.2337/db16-0680 (2017).
  22. 27903747
  23. Zhou, Ya., Peng, C., Harris, K.D., Harrison, J. Salt Segregation and Sample Cleanup on Perfluoro-Coated Nanostructured Surfaces for Laser Desorption Ionization Mass Spectrometry of Biofluid Samples Analytical Chemistry 89:3362-3369. doi: 10.1021/acs.analchem.6b03934 (2017).


  1. Achaintre, D., Buleté, A., Cren-Olivé, C., Li, L., Rinaldi, S., Scalbert, A. Differential Isotope Labeling of 38 Dietary Polyphenols and Their Quantification in Urine by Liquid Chromatography Electrospray Ionization Tandem Mass Spectrometry. Anal Chem. 88(5): 2637-44. doi: 10.1021/acs.analchem.5b03609 (2016).
  2. 26814424
  3. Allen, F., Greiner, R., Wishart, D.S. CFM-ID applied to CASMI 2014 Current Metabolomics, June 2016 (2016).
  4. Allen, F., Pon, A., Greiner, R., Wishart, D.S. Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 88(15):7689-97. (2016).
  5. 27381172
  6. Ametaj, B.N., G. Zhang, E. Dervishi, S. M. Dunn, R. Mandal and D. S. Wishart Targeted Metabolomics Reveals multiple metabolite alterations in the urine of transition dairy cows preceding the incidence of lameness Journal of Animal Science 94(5):72-73. doi: 10.2527/jam2016-0150 (2016).
  7. Arndt, D., Grant, J.R., Marcu, A., Sajed, T., Pon, A., Liang, Y., Wishart, D.S. PHASTER: a better, faster version of the PHAST phage search tool. Nucleic Acids Res. 44 (W1): W16-21 (2016).
  8. 27141966
  9. Babicki, S., Arndt, D., Marcu, A., Liang, Y., Grant, J.R., Maciejewski, A., Wishart, D.S. Heatmapper: web-enabled heat mapping for all. Nucleic Acids Res. 44(W1): W147-53. doi: 10.1093/nar/gkw 419 (2016).
  10. 27190236
  11. Bahado-Singh, R.O., Graham, S.F., Han, B., Turkoglu, O., Ziadeh, J., Mandal, R., Er, A., Wishart, D.S., Stahel, P.L. Serum metabolomic markers for traumatic brain injury: a mouse model. Metabolomics. 12(6):1-2 (2016).
  12. Bahado-Singh, R.O., Graham, S.F., Turkoglu, O., Beauchamp, K., Bjorndahl, T.C., Han, B., Mandal, R., Pantane, J., Kowalenko, T., Wishart, D.S., Stahel, P.F. Identification of candidate biomarkers of brain damage in a mouse model of closed head injury: a metabolomic pilot study. Metabolomics 12:42. doi: 10.1007/s11306-016-0957-1 (2016).
  13. Bahado-Singh, R.O., Syngelaki, A., Mandal, R., Bjorndahl, T.C., Li, L., Maulik, D., Han, B., Dong, E., Turkoglu, O., Zeb, Z., Redman, M., Wishart, D.S., Nicolaides, K.H. First-trimester metabolomics prediction of subsequent stillbirth. Am J Obstet Gynecol. 214(1):S89 - S90 (2016).
  14. Bahado-Singh, R.O., Syngelaki, A., Mandal, R., Graham, S.F., Akolekar, R., Han, B., Bjondahl, T.C., Dong, E., Bauer, S., Alpay-Savasan, Z., Turkoglu, O., Ogunyemi, D., Poon, L.C., Wishart, D.S., Nicolaides, K.H. Metabolomic determination of pathogenesis of late-onset preeclampsia. J Matern Fetal Neonatal Med. 28:1-7. (2016).
  15. 27569705
  16. Baker, T.C., Han, J., Borchers, C.H. Recent advancements in matrix-assisted laser desorption/ionization mass spectrometry imaging. Curr. Opin. Biotechnol. 43:62-69. doi: 10.1016/j.copbio.2016.09.003 (2016).
  17. 27690313
  18. Beger, R.D., Dunn, W., Schmidt, M.A., Gross, S.S., Kirwan, J.A., Cascante, M., Brennan, L., Wishart, D.S., Oresic, M., Hankemeier, T., Broadhurst, D.I., Lane, A.N., Suhre, K., Kastenmüller, G., Sumner, S.J., Thiele, I., Fiehn, O., Kaddurah-Daouk, R. Metabolomics enables precision medicine: A White Paper, Community Perspective. Metabolomics. 12(10):149 (2016).
  19. 27642271
  20. Berger, R.D., Dunn, W., Schmidt, M.A., Gross, S.S., Kirwan, J.A., Cascante, M., Brennan, L., Wishart, D.S., Oresic, M., Hankemeier, T., Broadhurst, D.I., Lane, A.N., Suhre, K., Kastenmaller, G., Sumner, S.J., Thiele, I., Fiehn, O., Kaddurah-Daouk, R. Precision Medicine and Pharmacometabolomics Task Group - Metabolomics Society Initiative. Metabolomics enables precision medicine: """"A White Paper, Community Perspective"""" Metabolomics 12(10):149. doi: (2016).
  21. 27642271
  22. Bolduc, F.V., Lau, A., Rosenfelt, C.S., Langer, S., Wang, N., Smithson, L., Lefebvre, D., Alexander, R.T., Dickson, C.T., Li, L., Becker, A.B., Subbarao, P., Turvey, S.E., Pei, J., Sears, M.R., Mandhane, P.J. Cognitive Enhancement in Infants Associated with Increased Maternal Fruit Intake During Pregnancy: Results from a Birth Cohort Study with Validation in an Animal Model. EBioMedicine. 8:331-40. doi: 10.1016/j.ebiom.2016.04.025. (2016).
  23. 27428442
  24. Bridgman, S., Koleva, P., Mandal, R., Azad, M., Field, C., Haqq, A., Becker, A., Turvey, S., Mandhane, P., Subbarao, P., Sears, M. Gut Microbiota Metabolites in Infancy: Associations with Breastfeeding and Childhood Overweight. The FASEB Journal. 30:146-3. (2016).
  25. Bround, M.J., Wambolt, R., Cen, H., Asghari, P., Albu, R.F., Han, J., McAfee, D., Pourrier, M., Scott, N.E., Bohunek, L., Kulpa, J.E., Chen, S.R., Fedida, D., Brownsey, R.W., Borchers, C.H., Foster, L.J., Mayor, T., Moore, E.D., Allard, M.F., Johnson, J.D. Cardiac Ryanodine Receptor (Ryr2)-mediated Calcium Signals Specifically Promote Glucose Oxidation via Pyruvate Dehydrogenase. J. Biol. Chem. 291(45):23490-23505. doi: (2016).
  26. 27621312
  27. de la Mata, A.P., McQueen, R.H., Harynuk, J.J. Comprehensive two-dimensional gas chromatographic profiling and chemometric interpretation of the volatile profiles of sweat in knit fabrics. Anal Bioanal Chem. doi: 10.1007/s00216-016-0137-1 (2016).
  28. 28028595
  29. Dias, D.A., Jones, O.A., Boughton, B.A., Benheim, D., Kouremenos, K.A., Wolfender, J.L., Wishart, D.S. Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems. Metabolites 6(4). doi: 10.3390/metabo6040046 (2016).
  30. 27983674
  31. Djoumbou, Y.F., Eisner, R., Chepelev, L., Hastings, J., Owen, G., Fahy, E., Steinbeck, C., Subramanian, S., Bolton, E., Greiner, R., Wishart, D.S. ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. J Cheminform 8:61. doi: 10.1186/s13321-016-0174-y (2016).
  32. 27867422
  33. Emwas, A.H., Roy, R., McKay, R.T., Ryan, D., Brennan, L., Tenori, L., Luchinat, C., Gao, X., Zeri, A.C., Gowda, G.A., Raftery, D., Steinbeck, C., Salek, R.M. & Wishart, D.S. Recommendations and Standardization of Biomarker Quantification Using NMR-Based Metabolomics with Particular Focus on Urinary Analysis. J. Proteome Res. 15(2), 360-373. doi: 10.1021/acs.jproteome.5b00885 (2016).
  34. 26745651
  35. Graham, S.F., Kumar, P.K., Bjorndahl, T., Han, B., Yilmaz, A., Sherman, E., Bahado-Singh, R.O., Wishart, D.S., Mann, D., Green, B.D. Metabolic signatures of Huntington's disease (HD): (1)H NMR analysis of the polar metabolome in post-mortem human brain. Biochim Biophys Acta. 2016 Sep; 1862(9): 1675-84. doi: 10.1016/j.bbadis.2016.06.007 (2016).
  36. 27288730
  37. Han, J., Lin, K., Sequria, C., Yang, J., Borchers, C.H. Quantitation of low molecular weight sugars by chemical derivatization-liquid chromatography/multiple reaction monitoring/mass spectrometry. Electrophoresis. 37(13): 1851-60. doi: 10.1002/elps.201600150 (2016).
  38. 27120558
  39. Han, J., Yi, Y., Lin, K., Birks, S.J., Gibson, J.J., Borchers, C.H. Molecular profiling of naphthenic acids in technical mixtures and oil sands process-affected water using polar reversed-phase liquid chromatography-mass spectrometry. Electrophoresis. 2016 Oct 1. doi: 10.1002/elps.201600250. (2016).
  40. 27667503
  41. Hermansen, P., MacKay, S., Wishart, D.S., Chen, J. Simulations and design of microfabricated interdigitated electrodes for use in a gold nanoparticle enhanced biosensor. Engineering in Medicine and Biology Society (EMBC), 2016 IEEE 38th Annual International Conference of the 2016 Oct 18 (pp. 299-302). IEEE. (2016).
  42. Ho, J., Sharma, A., Mandal, R., Wishart, D.S., Wiebe, C., Storsely, L., Karpinski, M., Gibson, I.W., Nickerson, P.W., Rush, D.N. Detecting Renal Allograft Inflammation Using Quantitative Urine Metabolomics and CXCL10. Transplant Direct 2 (6) doi: 10.1097/TXD.0000000000000589 (2016).
  43. 27500268
  44. Hooton, K., Han, W., Li, L. Comprehensive and Quantitative Profiling of the Human Sweat Submetabolome Using High-Performance Chemical Isotope Labeling LC-MS. Anal Chem. 88(14): 7378-86. doi: 10.1021/acs.analchem.6b01930 (2016).
  45. 27351466
  46. Hsin, M.K., Zamel, R., Cypel, M., Wishart, D.S., Han, B., Keshavjee, S., Liu, M.Y. Metabolic Profile of Ex Vivo Lung Perfusate Yields Biomarkers for Lung Transplant Outcomes. Annals of Surgery (2016).
  47. Huan, T., Troyer, D.A., Li, L. Metabolite Analysis and Histology on the Exact Same Tissue: Comprehensive Metabolomic Profiling and Metabolic Classification of Prostate Cancer. Sci Rep. 6:32272. doi: 10.1038/srep32272. (2016).
  48. 27578275
  49. Huan, T., Xian, J.W., Leung, W.N., Li, L., Chan, C.W. Cerebrospinal Fluid Metabolomics After Natural Product Treatment in an Experimental Model of Cerebral Ischemia. OMICS: A Journal of Integrative Biology. 2016 Oct 12. (2016).
  50. 27732148
  51. Janusson, E., McGarvey, G.B., Islam, F., Rowan, C., McIndoe, J.S. Selective mass spectrometric analysis of thiols using charge-tagged disulfides. Analyst. 141(19):5520-6. doi: 10.1039/c6an01210h. (2016).
  52. 27390787
  53. Labeeuw, L., Khey, J., Bramucci, A.R., Atwal, H., de la Mata, A.P., Harynuk, J.J., Case, R.J. Indole-3-Acetic Acid Is Produced by Emiliania huxleyi Coccolith-Bearing Cells and Triggers a Physiological Response in Bald Cells. Front Microbiol. 7:828. doi: 10.3389/fmicb.2016.00828 (2016).
  54. 27375567
  55. Lee, X.Q., Sandercock, P.M.L. & Harynuk, J.J. The influence of temperature on the pyrolysis of household materials. Anal. Appl. Pyrolysis. 118, 75-85 (2016).
  56. Li, X., Augustine, A., Sun, D., Li, L., Fliegel, L. Activation of the Na+/H+ exchanger in isolated cardiomyocytes through β-Raf dependent pathways. Role of Thr653 of the cytosolic tail. J Mol Cell Cardiol. 99:65-75. doi: 10.1016/j.yjmcc.2016.08.014. (2016).
  57. 27555478
  58. Luo, X., Zhao, S., Haun, T., Sun, D., Friis, R.M.N., Schultz, M.C., Li, L. High-Performance Chemical Isotope Labeling Liquid Chromatography−Mass Spectrometry for Profiling the Metabolomic Reprogramming Elicited by Ammonium Limitation in Yeast. J Proteome Res. 15(5): 1602-12, doi: 10.1021/acs.jproteome.6b00070 (2016).
  59. 26947805
  60. Manrai, A.K., Cui, Y., Bushel, P.R., Hall, M., Karakitsios, S., Mattingly, C., Ritchie, M., Schmitt, C., Sarigiannis, D.A., Thomas, D.C., Wishart, D.S. Informatics and Data Analytics to Support Exposome-Based Discovery for Public Health Annu Rev Public Health. 38(1). Doi: 10.1146/annurev-publhealth-082516-012737 (2016).
  61. 28068484
  62. Markley, J.L., Brüschweiler, R., Edison, A.S., Eghbalnia, H.R., Powers, R., Raftery, D., Wishart, D.S. The future of NMR-based metabolomics. Curr Opin Biotechnol. 43:34-40. doi: 10.1016/j.copbio.2016.08.001. (2016).
  63. 27580257
  64. Oliynyk, A.O., Adutwum, L.A., Harynuk, J.J., Mar, A. Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis. Chem. Mater. 28(18):6672-81. (2016).
  65. 19152631
  66. Pham, H.T., Arnhard, K., Asad, Y.J., Deng, L., Felder, T.K., John-Williams, L.S., Kaever, V., Leadley, M., Mitro, N., Muccio, S., Prehn, C. Inter-Laboratory Robustness of Next-Generation Bile Acid Study in Mice and Humans: International Ring Trial Involving 12 Laboratories. The Journal of Applied Laboratory Medicine: An AACC Publication. 2016 Aug 23:jalm-2016. (2016).
  67. Qiu, Y.L., Gong, J.Y., Wang, R.X., Han, J., Liu, T., Lu, Y., Li, L.T., Zhang, M.H., Sheps, J.A., Wang, N.L., Yan, Y.Y., Li, J.Q., Chen, L., Borchers, C.H., Sipos, B., Knisely, A.S., Ling, V., Xing, Q.H., Wang, J.S. Defects in MYO5B are associated with a spectrum of previously undiagnosed low γ-glutamyltransferase cholestasis. Hepatology. doi: 10.1002/hep.29020 (2016).
  68. 28027573
  69. Sajed, T., Marcu, A., Ramirez, M., Pon, A., Guo, A., Knox, C., Wilson, M., Grant, J., Djoumbou, Y. & Wishart, D.S. ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 44, D495-D501. (2016).
  70. 26481353
  71. Shen, W., Han, W., Li, Y., Meng, Z., Cai, L., Li, L. Development of Chemical Isotope Labeling Liquid Chromatography Mass Spectrometry for Silkworm Hemolymph Metabolomics. Anal. Chim. Acta. June. (2016).
  72. Sobsey, C.A., Han, J., Lin, K., Swardfager, W., Levitt, A., Borchers, C.H. Development and evaluation of a liquid chromatography-mass spectrometry method for rapid, accurate quantitation of malondialdehyde in human plasma. J Chromatogr B Analyt Technol Biomed Life Sci. 1029-1030:205-12. doi: 10.1016/j.jchromb.2016.07.013 (2016).
  73. 27437618
  74. Su, X., Wang, N., Chen, D., Li, Y., Lu, Y., Huan, T., Xu, W., Li, L., Li, L. Dansylation isotope labeling liquid chromatography mass spectrometry for parallel profiling of human urinary and fecal submetabolomes. Anal Chim Acta. 903:100-9. doi: 10.1016/j.aca.2015.11.027 (2016).
  75. 26709303
  76. Tarailo-Graovac, M., Shyr, C., Ross, C.J., Horvath, G.A., Salvarinova, R., Ye, X.C., Zhang, L.H., Bhavsar, A.P., Lee, J.J., Drögemöller, B.I., Abdelsayed, M., Alfadhel, M., Armstrong, L., Baumgartner, M.R., Burda, P., Connolly, M.B., Cameron, J., Demos, M., Dewan, T., Dionne, J., Evans, A.M., Friedman, J.M., Garber, I., Lewis, S., Ling, J., Mandal, R., Mattman, A., McKinnon, M., Michoulas, A., Metzger, D., Ogunbayo, O.A., Rakic, B., Rozmus, J., Ruben, P., Sayson, B., Santra, S., Schultz, K.R., Selby, K., Shekel, P., Sirrs, S., Skrypnyk, C., Superti-Furga, A., Turvey, S.E., Van Allen, M.I., Wishart, D.S., Wu, J., Wu, J., Zafeiriou, D., Kluijtmans, L., Wevers, R.A., Eydoux, P., Lehman, A.M., Vallance, H., Stockler-Ipsiroglu, S., Sinclair, G., Wasserman, W.W., van Karnebeek, C.D. Exome Sequencing and the Management of Neurometabolic Disorders. N Engl J Med. 374(23): 2246-55. doi: 10.1056/NEJMoa1515792. (2016).
  77. 27276562
  78. Vazquez-Fresno, R., Llorach, R., Perera, A., Mandal, R., Feliz, M., Tinahones, F.J., Wishart, D.S. & Andres-Lacueva, C. Clinical phenotype clustering in cardiovascular risk patients for the identification of responsive metabotypes after red wine polyphenol intake. J Nutr Biochem. 28, 114-120. (2016).
  79. 26878788
  80. Venkatasubramanian, A., Sauer, V.T., Roy, S.K., Xia, M., Wishart, D.S., Hiebert, W.K. Nano-optomechanical systems for gas chromatography. Nano Lett. 16(11): 6975-81. doi: 10.1021/acs.nanolett.6b03066 (2016).
  81. 27749074
  82. Wang, X., Han, J., Yang, J., Pan, J., Borchers, C.H. Metabolomic profiling of prostate cancer by matrix assisted laser desorption/ionization-Fourier transform ion cyclotron resonance mass spectrometry imaging using Matrix Coating Assisted by an Electric Field (MCAEF). Biochim Biophys Acta. doi: 10.1016/j.bbapap.2016.12.012 (2016).
  83. 28017863
  84. Weber, B.M., Walsh, P., Harynuk, J.J. Determination of Hydrocarbon Group-Type of Diesel Fuels by Gas Chromatography with Vacuum Ultraviolet Detection. Anal Chem. 88(11):5809-17. doi: 10.1021/acs.analchem.6b00383. (2016).
  85. 27125997
  86. Webster, R.L., Rawson, P.M., Evans, D.J., Marriott, P.J. Quantification of trace fatty acid methyl esters in diesel fuel by using multidimensional gas chromatography with electron and chemical ionization mass spectrometry. J Sep Sci. 39(13):2537-43. doi: 10.1002/jssc.201600307. (2016).
  87. 27159197
  88. Wishart, D.S. Emerging applications of metabolomics in drug discovery and precision medicine. Nat. Rev. Drug Discov. 2016 doi:10.1038/nrd.2016.32. (2016).
  89. 26965202
  90. Wishart, D.S. Introduction to Cheminformatics. Curr Protoc Bioinformatics. 53:14.1.1-14.1.21. doi: 10.1002/0471250953.bi1401s18 (2016).
  91. 27010335
  92. Wishart, D.S., Mandal, R., Stanislaus, A. & Ramirez-Gaona, M. Cancer Metabolomics and the Human Metabolome Database. Metabolites 6, 1; doi: 10.3390/metabo6010010 (2016).
  93. 26950159
  94. Wishart, D.S., Wu, A. Using DrugBank for In Silico Drug Exploration and Discovery. Curr Protoc Bioinformatics. 54:14.4.1-14.4.31. doi: 10.1002/cpbi.1. (2016).
  95. 27322405
  96. Wohlgemuth, G., Mehta, S.S., Neumann, S., Pedrosa, D., Pluskal, T., Schymanski, E.L., Willighagen, E.L., Wilson, M., Wishart, D.S., Arita, M., Dorrestein, P.C., Bandeira, N., Wang, M., Schulze, T., Salek, R.M., Steinbeck, C., Nainala, V.C., Mistrik, R., Nishioka, T., Fiehn, O. SPLASH, a hashed identifier for mass spectra. Nat Biotechnol 34(11):1099-1101. doi: 10.1038/nbt.3689 (2016).
  97. 27824832
  98. Wu, Y., Li, L. Sample normalization methods in quantitative metabolomics. J Chromatogr A. 1430: 80-95. doi: 10.1016/j.chroma.2015.12.007 (2016).
  99. 26763302
  100. Wu, Y., Li, L. Sample normalization methods in quatitative metabolomics Journal of Chromatography. A, A:80-95. doi: (2016).
  101. Wu, Y., Streijger, F., Lin G, Christie S, Mac-Thiong JM, Parent S, Bailey CS, Paquette S, Boyd MC, Ailon T, Street J, Fisher CG, Dvorak MF, Kwon BK, Li L Parallel Metabolomic Profiling of Cerebrospinal Fluid and Serum for Identifying Biomarkers of Injury Severity after Acute Human Spinal Cord Injury. Sci Rep 6:38718. doi: 10.1038/srep38718 (2016).
  102. 27966539
  103. Xia, J., Wishart, D.S. Using MetaboAnalyst 3.0 for Comprehensive Metabolomics Data Analysis. Curr Protoc Bioinformatics. 55:14.10.1-14.10.91. doi: 10.1002/cpbi.11. (2016).
  104. 27603023
  105. Yao, L., Shen, H., Wang, N., Tatlay, J., Li, L., Tan, T.W., Lee, Y.K. Elevated acetyl-CoA by amino acid recycling fuels microalgal neutral lipid accumulation in exponential growth phase for biofuel production. Plant Biotechnol J. Oct 1. doi: 10.1111/pbi.12648. (2016).
  106. 27734577
  107. Yu, X., Esanu, M., MacKay, S., Chen, J., Sawan, M., Wishart, D.S., Hiebert, W. An impedance detection circuit for applications in a portable biosensor system. In Circuits and Systems (ISCAS), 2016 IEEE International Symposium on 2016 May (pp. 1518-1521). IEEE. (2016).
  108. Zhao, S., Luo, X., Li, L. Chemical Isotope Labeling LC-MS for High Coverage and Quantitative Profiling of the Hydroxyl Submetabolome in Metabolomics. Anal Chem. 88(21):10617-10623. doi: 10.1021/acs.analchem.6b02967 (2016).
  109. 27690392


  1. Abou El-Magd, R.M., Vozza, N.F., Tuszynski, J.A. & Wishart, D.S. Isolation of soluble scFv antibody fragments specific for small biomarker molecule, L-Carnitine, using phage display. J. of Immunol. Methods. 428, 9-19. doi: 10.1016/j.jim.2015.11.006 (2015).
  2. 26608419
  3. Allen, F., Greiner, R., Wishart, D.S. Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification. Metabolomics 11, 98-110 (2015).
  4. Bahado-Singh, R.O., Syngelaki, A., Akolekar, R., Mandal, R., Bjondahl, T.C., Han, B., Dong, E., Bauer, S., Alpay-Savasan, Z., Graham, S., Turkoglu, O., Wishart, D.S., Nicolaides, K.H. Validation of metabolomic models for prediction of early-onset preeclampsia. Am J Obstet Gynecol. 213, 530.e1-530.e10 (2015).
  5. 26116099
  6. Brown, E.M., Wlodarska, M., Willing, B.P., Vonaesch, P., Han, J., Reynolds, L.A., Arrieta, M.C., Uhrig, M., Scholz, R., Partida, O., Borchers, C.H., Sansonetti, P.J., Finlay, B.B. Diet and specific microbial exposure trigger features of environmental enteropathy in a novel murine model. Nat. Commun. 6, 7806 (2015).
  7. 26241678
  8. Dame, Z.T., Aziat, F., Mandal, R., Krishnamurthy, R., Bouatra, S., Borzouie, S., Guo, A.C., Sajed, T., Deng, L., Lin, H., Liu, P., Dong, E., Wishart, D.S. The Human Saliva Metabolome Metabolomics 11:1864-1883 (2015).
  9. Denihan, N.M., Walsh, B.H., Reinke, S.N., Sykes, B.D., Mandal, R., Wishart, D.S., Broadhurst, D.I., Boylan, G.B., Murray, D.M. The effect of haemolysis on the metabolomic profile of umbilical cord blood. Clin Biochem. 48(7-8):534-7. doi: 10.1016/j.clinbiochem.2015.02.004 (2015).
  10. 25697106
  11. Emwas, A.H., Luchinat, C., Turano, P., Tenori, L., Roy, R., Salek, R.M., Ryan, D., Merzaban, J.S., Kaddurah-Daouk, R., Zeri, A.C., Nagana Gowda, G.A., Raftery, D., Wang, Y., Brennan, L., Wishart, D.S. Standardizing the experimental conditions for using urine in NMR-based metabolomic studies with a particular focus on diagnostic studies: a review. Metabolomics 11, 872-894. (2015).
  12. 26109927
  13. Fatima, T., Kesari, V., Watt, I., Wishart, D.S., Todd, J.F., Schroeder, W.R., Paliyath, G., Krishna, P. Metabolite profiling and expression analysis of flavonoid, vitamin C and tocopherol biosynthesis genes in the antioxidant-rich sea buckthorn (Hippophae rhamnoides L.) Phytochemistry. 118:181-91 (2015).
  14. 26318327
  15. Gutmanas, A., Adams, P.D., Bardiaux, B., Berman, H.M., Case, D.A., Fogh, R.H., Gantert, P.,Hendrickx, P.M., Herrmann, T., Kleywegt, G.J., Kobayashi, N., Lange, O.F., Markley, J.L., Montelione, G.T., Nilges, M., Ragan, T.J., Schwieters, C.D., Tejero, R., Ulrich, E.L., Velankar, S., Vranken, W.F., Wedell, J.R., Westbrook, J., Wishart, D.S., Vuister, G.W. NMR Exchange Format: a unified and open standard for representation of NMR restraint data Nat Struct Mol Biol 22(6). doi: 10.1038/nsmb.3041 (2015).
  16. 26036565
  17. Hagel, J.M., Mandal, R., Han, B., Han, J., Dinsmore, D.R., Borchers, C.H., Wishart, D.S. & Facchini, P.J. Metabolome analysis of 20 taxonomically related benzylisoquinoline alkaloid-producing plants. BMC Plant Biol. 15:220 (2015).
  18. 26369413
  19. Han, J., Lin, K., Sequeira, C. & Borchers, C.H. An isotope-labeled chemical derivatization method for the quantitation of short-chain fatty acids in human feces by liquid chromatography-tandem mass spectrometry. Anal Chim Acta. 854, 86-94 (2015).
  20. 25479871
  21. Han, J., Liu, Y., Wang, R., Yang, J., Ling, V. & Borchers, C.H. Metabolic Profiling of Bile Acids in Human and Mouse Blood by LC-MS/MS in Combination with Phospholipid-Depletion Solid-Phase Extraction. Anal Chem. 87, 1127-1136 (2015).
  22. 25496250
  23. Han, J., Parker, C., Borchers, C.H. Chemical derivatization to enhance metabolomic analysis by LC/ESI-MS. """"Advanced LC-MS Applications in Metabolomics"""", May 2015 Future Science. doi: org/10.4155/fseb2013.13.80 (2015).
  24. Han, W. & Li, L. Matrix effect on chemical isotope labeling and its implication in metabolomic sample preparation for quantitative metabolomics. Metabolomics 11(6), 1733-1742. doi: 10.1007/s11306-015-0826-3 (2015).
  25. Huan, T. & Li, L. Counting Missing Values in a Metabolite-Intensity Data Set for Measuring the Analytical Performance of a Metabolomics Platform. Anal. Chem. 87, 1306-1313 (2015).
  26. 25496403
  27. Huan, T. & Li, L. Quantitative Metabolome Analysis Based on Chromatographic Peak Reconstruction in Chemical Isotope Labeling Liquid Chromatography Mass Spectrometry. Anal. Chem. 87, 7011-7016 (2015).
  28. 26086729
  29. Huan, T., Tang, C., Li, R., Shi, Y., Lin, G., Li, L. MyCompoundID MS/MS Search: Metabolite Identification Using a Library of Predicted Fragment-Ion-Spectra of 383,830 Possible Human Metabolites. Anal Chem. 87(20): 10619-26. doi: 10.1021/acs.analchem.5b03126 (2015).
  30. 26415007
  31. Huan, T., Wu, Y., Tang, C., Lin, G. & Li, L. DnsID in MyCompoundID for Rapid Identification of Dansylated Amine- and Phenol-Containing Metabolites in LC-MS-Based Metabolomics. Anal. Chem. 87, 9838-9845. doi: 10.1021/acs.analchem.5b02282 (2015).
  32. 26327437
  33. Huang, W., Blinov, N., Wishart, D.S., Kovalenko, A. Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation. J. Chem. Inf. Model. 55(2):317-328 (2015).
  34. 25545470
  35. Li, Z., Tatlay, J., Li, L. Nanoflow LC-MS for High-Performance Chemical Isotope Labeling Quantitative Metabolomics. Anal Chem. 2015 87(22): 11468-74. doi: 10.1021/acs.analchem.5b03209 (2015).
  36. 26482335
  37. Liu, Y., Liang, Y. & Wishart, D.S. PolySearch2: a significantly improved text-mining system for discovering associations between human diseases, genes, drugs, metabolites, toxins and more. Nucleic Acids Res. 43, W535-W542 (2015).
  38. 25925572
  39. MacKay, S., Hermansen, P., Wishart, D.S., Chen, J. Simulations of Interdigitated Electrode Interactions with Gold Nanoparticles for Impedance-Based Biosensing Applications. Sensors (Basel). 15(9):22192-208 (2015).
  40. 26364638
  41. Pon, A., Jewison, T., Su, Y., Liang, Y., Knox, C., Maciejewski, A., Wilson, M. & Wishart, D.S. Pathways with PathWhiz. Nucleic Acids Res. 43, W552-W559 (2015).
  42. 25934797
  43. Ravanbakhsh, S., Liu, P., Bjordahl, T.C., Mandal, R., Grant, J.R., Wilson, M., Eisner, R., Sinelnikov, I., Hu, X., Luchinat, C., Greiner, R. & Wishart, D.S. Correction: Accurate, Fully-Automated NMR Spectral Profiling for Metabolomics. PloS One. 10, e0132873 (2015).
  44. 26222058
  45. Silva, A.C., Ebrahimi-Najafadabi, H., McGinitie, T.M., Casilli, A., Pereira, H.M., Aquino Neto, F.R. & Harynuk, J.J. Thermodynamic-based retention time predictions of endogenous steroids in comprehensive two-dimensional gas chromatography. Anal Bioanal Chem. 407, 4091-4099 (2015).
  46. 25845527
  47. Sirrs, S., Peng, X., Shyr, C., Tarailo-Graovac, M., Mandal, R., Testa, D., Dubin, D., Carbonetti, G., Glynn, S.E., Sayson, B., Robinson, W.P., Han, B., Wishart, D.S., Ross, C.J., Wasserman, W.W., Hurwitz, T.A., Sinclair, G., Kaczocha, M., van Karnebeek C.D. Defects in fatty acid amide hydrolase 2 associated with developmental and psychiatric disorders. Mol. Genet. Metabolism. 114:355-356. (2015).
  48. Sirrs, S., van Karnebeek C.D., Peng, X., Shyr, C., Tarailo-Graovac, M., Mandal, R., Testa, D., Dubin, D., Carbonetti, G., Glynn, S.E., Sayson, B., Robinson, W.P., Han, B., Wishart, D.S., Ross, C.J., Wasserman, W.W., Hurwitz, T.A., Sinclair, G., Kaczocha, M. Defects in fatty acid amide hydrolase 2 in a male with neurologic and psychiatric symptoms. Orphanet J. Rare Dis. 10:38. (2015).
  49. 25885783
  50. Stanley, J.L., Sulek, K., Andersson, I.J., Davidge, S.T., Kenny, L.C., Sibley, C.P., Mandal, R., Wishart, D.S., Broadhurst, D.I. & Baker, P.N. Sildenafil Therapy Normalizes the Aberrant Metabolomic Profile in the Comt(-/-) Mouse Model of Preeclampsia/Fetal Growth Restriction. Sci. Rep. 5, 18241. (2015).
  51. 26667607
  52. Szabat, M., Page, M.M., Panzhinskiy, E., Skovsø, S., Mojibian, M., Fernandez-Tajes, J., Bruin, J.E., Bround, M.J., Lee, J.T., Xu, E.E., Taghizadeh, F., O'Dwyer, S., van de Bunt, M., Moon, K.M., Sinha, S., Han, J., Fan, Y., Lynn, F.C., Trucco, M., Borchers, C.H., Foster, L.J., Nislow, C., Kieffer, T.J., Johnson, J.D. Reduced Insulin Production Relieves Endoplasmic Reticulum Stress and Induces β Cell Proliferation. Cell Metab. 23(1): 179-93. doi: 10.1016/j.cmet.2015.10.016 (2015).
  53. 26626461
  54. Wishart, D.S. Identifying putative drug targets and potential drug leads: starting points for virtual screening and docking. Methods Mol. Biol. 1215:425-444 (2015).
  55. 25330974
  56. Wishart, D.S. Is Cancer a Genetic Disease or a Metabolic Disease? EBioMedicine 2, 478-479 (2015).
  57. 26288805
  58. Wishart, D.S., Arndt, D., Pon, A., Sajed, T., Guo, A.C., Djoumbou, Y., Knox, C., Wilson, M., Liang, Y., Grant, J., Liu, Y., Goldansaz, S.A. & Rappaport, S.M. T3DB: the toxic exposome database. Nucleic Acids Res. 43, D928-D934 (2015).
  59. 25378312
  60. Xia, J., Sinelnikov, I.V., Han, B. & Wishart, D.S. MetaboAnalyst 3.0--making metabolomics more meaningful. Nucleic Acids Res. 43, W251-W257 (2015).
  61. 25897128
  62. Xu, W., Chen, D., Wang, N., Zhang, T., Zhou, R., Huan, T., Lu, Y., Su, X., Xie, Q., Li, L. & Li, L. Development of High-Performance Chemical Isotope Labeling LC-MS for Profiling the Human Fecal Metabolome. Anal. Chem. 87, 829-836 (2015).
  63. 25486321
  64. Yang, K., Hashemi, Z., Han, W., Jin, A., Yang, H., Ozga, J., Li, L. & Chan, C. Hydrolysis enhances bioavailability of proanthocyanidin-derived metabolites and improves β-cell function in glucose intolerant rats. J Nutr Biochem. 26, 850-859 (2015).
  65. 25987165
  66. Zhou, R. & Li, L. Effects of sample injection amount and time-of-flight mass spectrometric detection dynamic range on metabolome analysis by high-performance chemical isotope labeling LC-MS. J. Proteomics 118, 130-139 (2015).
  67. 25134441
  68. Zhou, R., Huan, T. & Li, L. Development of versatile isotopic labeling reagents for profiling the amine submetabolome by liquid chromatography mass spectrometry. Anal. Chim. Acta. 881, 107-116 (2015).
  69. 26041526
  70. Zordoky, B.N., Sung, M.M., Ezekowitz, J., Mandal, R., Han, B., Bjorndahl, T.C., Bouatra, S., Anderson, T., Oudit, G.Y., Wishart, D.S. & Dyck, J.R. Metabolomic Fingerprint of Heart Failure with Preserved Ejection Fraction. PLoS One. 10, e0124844. doi: 10.1371/journal.pone.0124844 (2015).
  71. 26010610


  1. Adutwum, L.A., Harynuk, J.J. Unique Ion Filter: A Data Reduction Tool for GC/MS Data Preprocessing Prior to Chemometric Analysis. Anal. Chem. 86, 7726-7733 (2014).
  2. 25002039
  3. Allen, F., Pon, A., Wilson, M., Greiner R., Wishart, D.S. CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra. Nucleic Acids Res. 42(Web Server issue):W94-9 (2014).
  4. 24895432
  5. Bahado-Singh, R.O., Ertl, R., Mandal, R., Bjorndahl, T.C., Syngelaki, A., Han, B., Dong, E., Liu, P.B., Alpay-Savasan, Z., Wishart, D.S., Nicolaides, K.H. Metabolomic Prediction of Fetal Congenital Heart Defect in the First Trimester. Am J Obstet Gynecol. 211, 240.e1-240.e14 (2014).
  6. 24704061
  7. Blydt-Hansen, T.D., Sharma, A., Gibson, I.W., Mandal, R., Wishart, D.S. Urinary Metabolomics for Noninvasive Detection of Borderline and Acute T Cell-Mediated Rejection in Children After Kidney Transplantation. Am J Transplant. 14, 2339-2349 (2014).
  8. 25138024
  9. Chen, J., Subramaniam, S., Wishart, D.S., Wong, S. Guest Editorial- special issue on ‘-omics’ based companion diagnostics for personalized medicine. IEEE Trans. Biomed. Circuits Syst. 8(1):1-3. (2014).
  10. 24809069
  11. Friis, R.M.N., Glaves, J.P., Huan, T., Li, L., Sykes, B.D., Schultz, M.C. Rewiring AMPK and mitochondrial retrograde signaling for metabolic control of aging and histone acetylation in respiratory-defective cells. Cell Rep. 7, 565-574 (2014).
  12. 24726357
  13. Hailemariam, D., Mandal, R., Saleem, F., Dunn, S.M., Wishart, D.S., Ametaj, B.N. Identification of predictive biomarkers of disease state in transition dairy cows. J Dairy Sci. 97, 2680-93 (2014).
  14. 24630653
  15. Ichu, T.A., Han, J., Borchers, C.H., Lesperance, M., Helbing, C.C. Metabolomic insights into system-wide coordination of vertebrate metamorphosis. BMC Dev Biol. 14, 5. (2014).
  16. 24495308
  17. Jewison, T., Su, Y., Disfany, F.M., Liang, Y., Knox, C., Maciejewski, A., Poelzer, J., Huynh, J., Zhou, Y., Arndt, D., Djoumbou, Y., Liu, Y., Deng, L., Guo, A.C., Han, B., Pon, A., Wilson, M., Rafatnia, S., Liu, P., Wishart, D.S. SMPDB 2.0: big improvements to the Small Molecule Pathway Database. Nucleic Acids Res. 42, D478-D484 (2014).
  18. 24203708
  19. Law, V., Knox, C., Djoumbou, Y., Jewison, T., Guo, A.C., Liu, Y., Maciejewski, A., Arndt, D., Wilson, M., Neveu, V., Tang, A., Gabriel, G., Ly, C., Adamjee, S., Dame, Z.T., Han, B., Zhou, Y., Wishart, D.S. DrugBank 4.0: shedding new light on drug metabolism. Nucleic Acids Res. 42, D1091-7 (2014).
  20. 24203711
  21. Li, Z and Li, L. Chemical-vapor-assisted Electrospray Ionization for Increasing Analyte Signals in ESI Mass Spectrometry. Anal. Chem. 86, 331-335 (2014).
  22. 24364716
  23. MacKay, S., Wishart, D.S., Xing, J.Z., Chen, J. Developing trends in aptamer-based biosensor devices and their applications. IEEE Trans Biomed Circuits Syst. 8(1):4-14 (2014).
  24. 24681915
  25. Mattos, K.A., Oliveira, V.C., Berrêdo-Pinho, M., Amaral, J.J., Antunes, L.C., Melo, R.C., Acosta, C.C., Moura, D.F., Olmo, R., Han, J., Rosa, P.S., Almeida, P.E., Finlay, B.B., Borchers, C.H., Sarno, E.N., Bozza, P.T., Atella, G.C., Pessolani, M.C. Mycobacterium leprae intracellular survival relies on cholesterol accumulation in infected macrophages: a potential target for new drugs for leprosy treatment. Cell Microbiol. 16, 797-815 (2014).
  26. 24552180
  27. McGinitie, T.M., Ebrahimi-Najafabadi, H., Harynuk, J.J. A standardized method for the calibration of thermodynamic data for use in the prediction of gas chromatographic retention times. J. Chromatogr. A. 1330 69-76 (2014).
  28. 24484693
  29. McGinitie, T.M., Ebrahimi-Najafabadi, H., Harynuk, J.J. Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography. J. Chromatogr. A. 1325 201-212. (2014).
  30. 24377740
  31. McQueen, R.H., Harynuk, J.J., Wismer, W.V., Keelan, M., Xu, Y., de la Mata, A.P. Axillary odour build-up in knit fabrics following multiple use cycles. Int J Cloth Sci Tech. 26, 274-290 (2014).
  32. Nayidu, N.K., Tan, Y., Taheri, A., Li, X., Bjorndahl, T.C., Nowak, J., Wishart, D.S., Hegedus, D., Gruber, M.Y. Brassica villosa, a system for studying non-glandular trichomes and genes in the Brassicas. Plant Mol Biol. 85(4-5):519-39 (2014).
  33. 24831512
  34. Peng, J., Chen, Y., Chen, C. & Li, L. Development of a Universal Metabolome-Standard Method for Long-Term LC-MS Metabolome Profiling and Its Application for Bladder Cancer Urine-Metabolite-Biomarker Discovery. Anal. Chem. 86, 6540-7 (2014).
  35. 24877652
  36. Peng, J., Guo, K., Xia, J., Zhou, J., Yang, J., Westaway, D., Wishart, D.S. & Li, L. Development of Isotope Labeling Liquid Chromatography Mass Spectrometry for Mouse Urine Metabolomics: Quantitative Metabolomic Study of Transgenic Mice Related to Alzheimer’s Disease. J. Proteome Res. 13, 4457-4469 (2014).
  37. 25164377
  38. Peng, J., St. Laurent, C.D., Befus, A.D., Zhou, R., Li, L. Metabolomic Profiling of Bronchoalveolar Lavage Fluids by Isotope Labeling Liquid Chromatography Mass Spectrometry: a Promising Approach to Studying Experimental Asthma. Metabolomics 10:1305- 1317 (2014).
  39. Rappaport, S.M., Barupal, D.K., Wishart, D.S., Vineis, P. & Scalbert, A. The Blood Exposome and Its Role in Discovering Causes of Disease. Environ Health Perspect. 122(8):769-74 (2014).
  40. 24659601
  41. Scalbert, A., Brennan, L., Manach, C., Andres-Lacueva, C., Dragsted, L.O., Draper, J., Rappaport, S.M., van der Hooft, J.J., Wishart, D.S. The food metabolome: a window over dietary exposure. Am J Clin Nutr. 99, 1286-1308 (2014).
  42. 24760973
  43. Sinkov, N.A., Sandercock, P.M.L., Harynuk, J.J. Chemometric classification of casework arson samples based on gasoline content. Forensic Sci Int. 235 24-31. (2014).
  44. 24447448
  45. Su, L.J., Fiehn, O., Maruvada, P., Moore, S.C., O Keefe, S.J., Wishart, D.S. & Zanetti, K.A. The Use of Metabolomics in Population-Based Research. Adv Nutr. 5, 785-788 (2014).
  46. 25398741
  47. Sulek, K., Han, T.L., Villas-Boas, S.G., Wishart, D.S., Soh, S.E., Kwek, K., Gluckman, P.D., Chong, Y.S., Kenny, L.C. Baker, P.N. Hair Metabolomics: Identification of Fetal Compromise Provides Proof of Concept for Biomarker Discovery. Theranostics 4, 953-959 (2014).
  48. 25057319
  49. Tang, Y., Li, R., Lin, G., Li, L. PEP Search in MyCompoundID: Detection and Identification of Dipeptides and Tripeptides Using Dimethyl Labeling and Hydrophilic Interaction Liquid Chromatography Tandem Mass Spectrometry. Anal. Chem. 86, 3568-3574 (2014).
  50. 24635831
  51. Tseng, C., and Li, L. High-Performance Isotope-Labeling Liquid Chromatography Mass Spectrometry for Investigating the Effect of Drinking Goji Tea on Urine Metabolome Profiling. Science China Chemistry 57, 678-685 (2014).
  52. Wang, X., Han, J., Pan, J., Borchers, C.H. Comprehensive imaging of porcine adrenal gland lipids by MALDI-FTMS using quercetin as a matrix. Anal Chem. 86, 638-46 (2014).
  53. 24341451
  54. Wu, Y. & Li, L. Dansylation Metabolite Assay: A Simple and Rapid Method for Sample Amount Normalization in Metabolomics. Anal. Chem. 86, 9428-9433 (2014).
  55. 25215550
  56. Zhou, R and Li, L. Quantitative Metabolome Profiling Using Dansylation Isotope Labeling and LC-MS Methods Mol Biol. 1198:127-36 (2014).
  57. 25270927
  58. Zhou, R., Tseng, C., Huan, T., Li, L. IsoMS: Automated Processing of LC-MS Data Generated by a Chemical Isotope Labeling Metabolomics Platform. Anal. Chem. 86, 4675-4679 (2014).
  59. 24766305


  1. Amaral, J.J., Antunes, L.C., de Macedo, C.S., Mattos, K.A., Han, J., Pan, J., Candéa, A.L., Henriques, Md., Ribeiro-Alves, M., Borchers, C.H., Sarno, E.N., Bozza, P.T., Finlay, B.B., Pessolani, M.C. Metabonomics reveals drastic changes in anti-inflammatory/pro-resolving polyunsaturated fatty acids-derived lipid mediators in leprosy disease. PLoS Negl Trop Dis. 7(8):e2381. (2013).
  2. 23967366
  3. Antunes, L.C., Han, J., Pan, J., Moreira, C.J., Azambuja, P., Borchers, C.H., Carels, N. Metabolic signatures of triatomine vectors of Trypanosoma cruzi unveiled by metabolomics. PLoS One. 8(10):e77283. (2013).
  4. 24204787
  5. Bahado-Singh, R.O., Akolekar, R., Chelliah, A., Mandal, R., Dong, E., Kruger, M., Wishart, D.S., Nicolaides, K. Metabolomic analysis for first-trimester trisomy 18 detection. Am J Obstet Gynecol. 209(1):65.e1-9 (2013).
  6. 23535240
  7. Bahado-Singh, R.O., Akolekar, R., Mandal, R., Dong, E., Xia, J., Kruger, M., Wishart, D.S. & Nicolaides, K. First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol 208, 58.e1-7 (2013).
  8. 23159745
  9. Bahado-Singh, R.O., Akolekar, R., Mandal, R., Dong, E., Xia, J., Kruger, M., Wishart, D.S. & Nicolaides, K. Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 208(5):371.e1-8 (2013).
  10. 23313728
  11. Bouatra, S., Aziat, F., Mandal, R., Guo, A.C., Wilson, M.R., Knox, C., Bjorndahl, T.C., Krishnamurthy, R., Saleem, F., Liu, P., Dame, Z.T., Poelzer, J., Huynh, J., Yallou, F.S., Psychogios, N., Dong, E., Bogumil, R., Roehring, C., Wishart, D.S. The human urine metabolome. PLoS One. 8(9):e73076 (2013).
  12. 24023812
  13. Canam, T., Li, X., Holowachuk, J., Yu, M., Xia, J., Mandal, R., Krishnamurthy, R., Bouatra, S., Sinelnikov, I., Yu, B., Grenkow, L., Wishart, D. S., Steppuhn, H., Falk, K.C., Dumonceaux, T.J. & Gruber, M.Y. Differential metabolite profiles and salinity tolerance between two genetically related brown-seeded and yellow-seeded Brassica carinata lines. Plant Sci 198, 17-26 (2013).
  14. 23199683
  15. Eckle, T., Brodsky, K., Bonney, M., Packard, T., Han, J., Borchers, C.H., Mariani, T.J., Kominsky, D.J., Mittelbronn, M., Eltzschig, H.K. HIF1A reduces acute lung injury by optimizing carbohydrate metabolism in the alveolar epithelium. PLoS Biol. (9):e1001665 (2013).
  16. 24086109
  17. Ghobakhlou, A., Laberge, S., Antoun, H., Wishart, D.S., Xia, J., Krishnamurthy, R., Mandal, R. Metabolomic analysis of cold acclimation of Arctic Mesorhizobium sp. strain N33. PLoS One. 8, e84801 (2013).
  18. 24386418
  19. Guo, A.C., Jewison, T., Wilson, M., Liu, Y., Knox, C., Djoumbou, Y., Lo, P., Mandal, R., Krishnamurthy, R. & Wishart, D.S. ECMDB: the E. coli Metabolome Database. Nucleic Acids Res 41, D625-D630 (2013).
  20. 23109553
  21. Han, J., Gagnon, S., Eckle, T., Borchers, C.H. Metabolomic analysis of key central carbon metabolism carboxylic acids as their 3-nitrophenylhydrazones by UPLC/ESI-MS. Electrophoresis. 34(19):2891-900. (2013).
  22. 23580203
  23. Han, J., Tschernutter, V., Yang, J., Eckle, T., Borchers, C.H. Analysis of selected sugars and sugar phosphates in mouse heart tissue by reductive amination and liquid chromatography-electrospray ionization mass spectrometry. Anal Chem. 85(12), 5965-73 (2013).
  24. 23682691
  25. Headley, J.V., Peru, K.M., Mohamed, M.H., Frank, R.A., Martin, J.W., Hazewinkel, R.R., Humphries, D., Gurprasad, N.P., Hewitt, L.M., Muir, D.C., Lindeman, D., Strub, R., Young, R.F., Grewer, D.M., Whittal, R.M., Fedorak, P.M., Birkholz, D.A., Hindle, R., Reisdorph, R., Wang, X., Kasperski, K.L., Hamilton, C., Woudneh, M., Wang, G., Loescher, B., Farwell, A., Dixon, D.G., Ross, M., Pereira Ados, S., King, E., Barrow, M.P., Fahlman, B., Bailey, J., McMartin, D.W., Borchers, C.H., Ryan, C.H., Toor, N.S., Gillis, H.M., Zuin, L., Bickerton, G., McMaster, M., Sverko, E., Shang, D., Wilson, L.D., Wrona, F.J. Chemical fingerprinting of naphthenic acids and oil sands process waters-A review of analytical methods for environmental samples. J Environ Sci Health A Tox Hazard Subst Environ Eng. 48(10), 1145-63. (2013).
  26. 23647107
  27. Jordheim, L.P., Barakat, K.H., Heinrich-Balard, L., Matera, E.L., Cros-Perrial, E., Bouledrak, K., El Sabeh, R., Perez-Pineiro, R., Wishart, D.S., Cohen, R., Tuszynski, J., Dumontet, C. Small Molecule Inhibitors of ERCC1-XPF Protein-Protein Interaction Synergize Alkylating Agents in Cancer Cells. Mol Pharmacol. 84(1), 12-24 (2013).
  28. 23580445
  29. Le, C.H., Han, J., Borchers, C.H. Dithranol as a matrix for matrix assisted laser desorption/ionization imaging on a fourier transform ion cyclotron resonance mass spectrometer. J Vis Exp. 81, e50733. (2013).
  30. 24300588
  31. Li, L. MALDI Mass Spectrometry for Polymer Characterization """"A Practical Guide to MALDI MS, 2nd Edition"""", F. Hillenkam, Ed., Wiley-VCH, Germany (2013).
  32. Li, L., Li, R., Zhou, J., Zuniga, A., Stanislaus, A.E., Wu, Y., Huan, T., Zheng, J., Shi, Y., Wishart, D.S. & Lin, G. MyCompoundID: Using an Evidence-based Metabolome Library for Metabolite Identification. Anal Chem. 85(6):3401-8 (2013).
  33. 23373753
  34. Mane, J.Y., Semenchenko, V., Perez-Pineiro, R., Winter, P., Wishart, D.S., Tuszynski, J.A. Experimental and Computational Study of the Interaction of Novel Colchicinoids with a Recombinant Human αI/βI-Tubulin Heterodimer. Chem. Biol. Drug Des. 82(1):60-70 (2013).
  35. 23480279
  36. Murray, K.K., Boyd, R.K., Eberlin, M.N., Langley, G.H., Li, L., and Naito, Y. Definitions of Terms Relating to Mass Spectrometry (IUPAC Recommendations 2013). Pure Appl. Chem. 85 (2013).
  37. Nyakas, A., Han, J., Peru, K.M., Headley, J.V., Borchers, C.H. Comprehensive analysis of oil sands processed water by direct-infusion Fourier-transform ion cyclotron resonance mass spectrometry with and without offline UHPLC sample prefractionation. Environ Sci Technol. 47(9):4471-9. (2013).
  38. 23566025
  39. Pagadala, N.S., Bjorndahl, T.C., Blinov, N., Kovalenko, A., Wishart, D.S. Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins. J. Mol. Model. 19(12):5225-5235 (2013).
  40. 24126825
  41. Rothwell, J.A., Perez-Jimenez, J., Neveu, V., Medina-Remón, A., M hiri, N., García-Lobato, P., Manach, C., Knox, C., Eisner, R., Wishart, D.S., Scalbert, A. Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database (Oxford) 2013, bat070-bat070 (2013).
  42. 24103452
  43. Saleem, F., Bouatra, S., Guo, A.C., Psychogios, N, Mandal, R., Dunn, S.M., Ametaj, B.N. and Wishart, D.S. The Bovine Ruminal Fluid Metabolome. Metabolomics 9, 360-378 (2013).
  44. Sinkov, N.A., Harynuk, J.J. Three-dimensional cluster resolution for guiding automatic chemometric model optimization. Talanta. 103:252-9 (2013).
  45. 23200385
  46. Wang, X., Han, J., Chou, A., Yang, J., Pan, J., Borchers, C.H. Hydroxyflavones as a new family of matrices for MALDI tissue imaging. Anal Chem. 85(15):7566-73. (2013).
  47. 23895229
  48. Weber, B.M., Harynuk, J.J. Gas chromatographic retention of alkyl phosphates on ionic liquid stationary phases. J Chromatogr A. 1271(1), 170-5 (2013).
  49. 23237714
  50. Wishart, D.S. Exploring the Human Metabolome by NMR Spectroscopy & Mass Spectroscopy. Methodologies for Metabolomics: Experimental Strategies and Techniques; Cambridge University; ISBN: 9780521765909 (2013).
  51. Wishart, D.S., Jewison, T., Guo, A.C., Wilson, M., Knox, C., Liu, Y., Djoumbou, Y., Mandal, R., Aziat, F., Dong, E., Bouatra, S., Sinelnikov, I., Arndt, D., Xia, J., Liu, P., Yallou, F., Bjorndahl, T., Perez-Pineiro, R., Eisner, R., Allen, F., Neveu, V., Greiner, R. & Scalbert, A. HMDB 3.0--The Human Metabolome Database in 2013. Nucleic Acids Res 41, D801-D807 (2013).
  52. 23161693
  53. Wu, G., Zhang, L., Li, T., Zuniga, A., Lopaschuk, G.D., Li, L., Jacobs, R.L. & Vance, D.E. Choline supplementation promotes hepatic insulin resistance in phosphatidylethanolamine N-methyltransferase-deficient mice via increased glucagon action. J Biol Chem 288, 837-847 (2013).
  54. 23179947
  55. Wu, Y., and Li, L. Development of Isotope Labeling LC-MS for Metabolic Profiling of Bacterial Cells and Its Application for Bacterial Differentiation. Anal. Chem. 85, 5755-5763 (2013).
  56. 23495969
  57. Xia, J., Broadhurst, D.I., Wilson, M., Wishart, D.S. Translational biomarker discovery in clinical metabolomics: an introductory tutorial. Metabolomics. 9(2), 280-299 (2013).
  58. 23543913
  59. Xia, J., Fjell, C.D., Mayer, M.L., Pena, O.M., Wishart, D.S., Hancock, R.E. INMEX--a web-based tool for integrative meta-analysis of expression data. Nucleic Acids Res. 41(W1), W63-W70 (2013).
  60. 23766290


  1. Antunes, L.C., Wang, M., Andersen, S.K., Ferreira, R.B., Kappelhoff, R., Han, J., Borchers, C.H. & Finlay, B.B. Repression of Salmonella enterica phoP expression by small molecules from physiological bile. J Bacteriol 194, 2286-2296 (2012).
  2. 22366421
  3. Arndt, D., Xia, J., Liu, Y., Zhou, Y., Guo, A.C., Cruz, J.A., Sinelnikov, I., Budwill, K., Nesbø, C.L. and Wishart, D.S. METAGENassist: a comprehensive web server for comparative metagenomics. Nucleic Acids Res. 40:W88-W95 (2012).
  4. 22645318
  5. Bahado-Singh, R. O., Akolekar, R., Mandal, R., Dong, E., Xia, J., Kruger, M., Wishart, D. S. & Nicolaides, K. Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med 25, 1840-1847 (2012).
  6. 22494326
  7. Barakat, K.H., Jordheim, L.P., Perez-Pineiro, R., Wishart, D.S., Dumontet, C. and Tuszynski, J.A. Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction. PLoS One. 7(12):e51329 (2012).
  8. 23272099
  9. Chen, Y.T., Wang, F.S., Li, Z., Li, L. & Ling, Y.C. Development of a matrix-assisted laser desorption ionization mass spectrometric method for rapid process-monitoring of phthalocyanine compounds. Anal Chim Acta 736, 69-77 (2012).
  10. 22769007
  11. Eckle, T., Hartmann, K., Bonney, S., Reithel, S., Mittelbronn, M., Walker, L.A., Lowes, B.D., Han, J., Borchers, C.H., Buttrick, P.M., Kominsky, D.J., Colgan, S.P. & Eltzschig, H.K. Adora2b-elicited Per2 stabilization promotes a HIF-dependent metabolic switch crucial for myocardial adaptation to ischemia. Nat Med 18, 774-782 (2012).
  12. 22504483
  13. Fatima, T., Snyder, C.L., Schroeder, W.R., Cram, D., Datla, R., Wishart, D.S., Weselake, R.J. & Krishna, P. Fatty acid composition of developing sea buckthorn (Hippophae rhamnoides L.) berry and the transcriptome of the mature seed. PLoS One 7, e34099 (2012).
  14. 22558083
  15. Friesen, D.E., Barakat, K.H., Semenchenko, V., Perez-Pineiro, R., Fenske, B.W., Mane, J., Wishart, D.S. and Tuszynski, J.A. Discovery of Small Molecule Inhibitors that Interact with γ-Tubulin. Chem. Biol. Drug Des. 79:639-652 (2012).
  16. 22268380
  17. Hall, L.M., Hall, L.H., Kertesz, T.M., Hill, D.W., Sharp, T.R., Oblak, E.Z., Dong, Y.W., Wishart, D.S., Chen, M.H. & Grant, D.F. Development of Ecom(5)(0) and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry. J Chem Inf Model 52, 1222-1237 (2012).
  18. 22489687
  19. Han, J., Kalyan, S., Prior, JC., Borchers, C. H. Quantitation of Urinary 6 β-Hydroxycortisol and Free Cortisol by Ultra-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry. Clinical and Experimental Pharmacology 01 (2012).
  20. Jewison, T., Knox, C., Neveu, V., Djoumbou, Y., Guo, A.C., Lee, J., Liu, P., Mandal, R., Krishnamurthy, R., Sinelnikov, I., Wilson, M. & Wishart, D.S. YMDB: the Yeast Metabolome Database. Nucleic Acids Res 40, D815-D820 (2012).
  21. 22064855
  22. Le, C.H., Han, J. & Borchers, C.H. Dithranol as a MALDI matrix for tissue imaging of lipids by Fourier transform ion cyclotron resonance mass spectrometry. Anal Chem 84, 8391-8398 (2012).
  23. 22931516
  24. Mandal, R., Guo, A.C., Chaudhary, K.K., Liu, P., Yallou, F.S., Dong, E., Aziat, F. & Wishart, D.S. Multi-platform characterization of the human cerebrospinal fluid metabolome: a comprehensive and quantitative update. Genome Med 4, 38 (2012).
  25. 22546835
  26. Mandal, R., Kathiria, P., Psychogios, N., Bouatra, S. Krishnamurthy, R. Wishart, D.S. and Kovalchuk, I. Progeny of tobacco mosaic virus-infected Nicotiana tabacum plants exhibit trans-generational changes in metabolic profiles. Biocatalysis and Agricultural Biotechnology 1, 115-123 (2012).
  27. Nikolic, D., Blinov, N., Wishart, D.S., Kovalenko, A. 3D-RISM-Dock: A New Fragment-Based Drug Design Protocol. J. Chem. Theory and Comput. 8: 3356-3372 (2012).
  28. 26605742
  29. Orchard, S., Al-Lazikani, B., Bryant, S., Clark, D., Calder, E., Dix, I., Engkvist, O., Forster, M., Gaulton, A., Gilson, M., Glen, R., Grigorov, M., Hammond-Kosack, K., Harland, L., Hopkins, A., Larminie, C., Lynch, N., Mann, R.K., Murray-Rust, P., Piparo, E.L., Southan, C., Steinbeck, C., Wishart, D.S., Hermjakob, H., Overington, J. and Thornton, J. Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity'? Response from the MIABE group. Nat. Rev. Drug Discov. 11(9):730 (2012).
  30. 22935805
  31. Rothwell, J.A., Urpi-Sarda, M., Boto-Ordonez, M., Knox, C., Llorach, R., Eisner, R., Cruz, J., Neveu, V., Wishart, D.S., Manach, C., Andres-Lacueva, C. & Scalbert, A. Phenol-Explorer 2.0: a major update of the Phenol-Explorer database integrating data on polyphenol metabolism and pharmacokinetics in humans and experimental animals. Database (Oxford) 2012, bas031 (2012).
  32. 22879444
  33. Rush, D., Mandal, R., Wishart, D., Wiebe, C., Ho, J., Storsely, L., Karpinski, M, Gibson, I., Nickerson, P. Non‐Invasive Diagnosis of Renal Allograft Inflammation Using Quantitative Urine Metabolomics. Transplantation 94, 1186 (2012).
  34. Saleem, F., Ametaj, B.N., Bouatra, S., Mandal, R., Zebeli, Q., Dunn, S.M. & Wishart, D.S. A metabolomics approach to uncover the effects of grain diets on rumen health in dairy cows. J Dairy Sci 95, 6606-6623 (2012).
  35. 22959937
  36. Stanislaus, A., Guo, K. & Li, L. Development of an isotope labeling ultra-high performance liquid chromatography mass spectrometric method for quantification of acylglycines in human urine. Anal Chim Acta 750, 161-172 (2012).
  37. 23062437
  38. Stretch, C., Eastman, T., Mandal, R., Eisner, R., Wishart, D.S., Mourtzakis, M., Prado, C.M., Damaraju, S., Ball, R.O., Greiner, R. & Baracos, V.E. Prediction of skeletal muscle and fat mass in patients with advanced cancer using a metabolomic approach. J Nutr 142, 14-21 (2012).
  39. 22157537
  40. Walsh, B.H., Broadhurst, D.I., Mandal, R., Wishart, D.S., Boylan, G.B., Kenny, L.C. & Murray, D.M. The metabolomic profile of umbilical cord blood in neonatal hypoxic ischaemic encephalopathy. PLoS One 7, e50520 (2012).
  41. 23227182
  42. Wishart, D.S. Small molecules and disease. PLoS Comput Biol. 8(12):e1002805 (2012).
  43. 23300405
  44. Wishart, D.S. Systems Biology Resource Arising from the Human Metabolome Project. Genetics Meets Metabolomics (ed. K. Suhre). Springer New York, NY. 157-175 (2012).
  45. Wishart, D.S. “DrugBank” in Principles of Pharmacogenetics and Pharmacogenomics. (eds. R.B. Altman, D. Flockhart, D.B. Goldstein), Cambridge University Press, Cambridge UK, pp. 55-66 (2012).
  46. Wu, Y. & Li, L. Determination of total concentration of chemically labeled metabolites as a means of metabolome sample normalization and sample loading optimization in mass spectrometry-based metabolomics. Anal Chem 84, 10723-10731 (2012).
  47. 23190334
  48. Xia, J., Mandal, R., Sinelnikov, I.V., Broadhurst, D. & Wishart, D.S. MetaboAnalyst 2.0--a comprehensive server for metabolomic data analysis. Nucleic Acids Res 40, W127-W133 (2012).
  49. 22553367
  50. Zheng, J., Dixon, R.A. & Li, L. Development of isotope labeling LC-MS for human salivary metabolomics and application to profiling metabolome changes associated with mild cognitive impairment. Anal Chem 84, 10802-10811 (2012).
  51. 23150892
  52. Zheng, J.M. & Li, L. Fragmentation of Protonated Dansyl-labeled Amines for Structural Analysis of Amine-containing Metabolites. Int J Mass Spectrom. 316–318, 292–299 (2012).


  1. Antunes, L.C., Andersen, S.K., Menendez, A., Arena, E.T., Han, J., Ferreira, R.B., Borchers, C.H. & Finlay, B.B. Metabolomics reveals phospholipids as important nutrient sources during Salmonella growth in bile in vitro and in vivo. J Bacteriol 193, 4719-4725 (2011).
  2. 21764918
  3. Antunes, L.C., Arena, E.T., Menendez, A., Han, J., Ferreira, R.B., Buckner, M.M., Lolic, P., Madilao, L.L., Bohlmann, J., Borchers, C.H. & Finlay, B.B. Impact of Salmonella infection on host hormone metabolism revealed by metabolomics. Infect Immun 79, 1759-1769 (2011).
  4. 21321075
  5. Arena, E.T., Auweter, S.D., Antunes, L.C., Vogl, A.W., Han, J., Guttman, J.A., Croxen, M.A., Menendez, A., Covey, S.D., Borchers, C.H. & Finlay, B.B. The deubiquitinase activity of the Salmonella pathogenicity island 2 effector, SseL, prevents accumulation of cellular lipid droplets. Infect Immun 79, 4392-4400 (2011).
  6. 21875964
  7. Bhomkar, P., Materi, W. and Wishart, D.S. The bacterial nanorecorder: engineering E. coli to function as a chemical recording device. PLoS One. 6(11):e27559 (2011).
  8. 22132112
  9. Blydt-Hansen, T.D., Mandal, R. & Wishart, D.S. Urine Metabolite Profiles Distinguish Acute Rejection from Acute Allograft Injury and Normal Functioning Allografts in Pediatric Renal Tranpslant Recipients. Pediatric Transplantation 15, SI98-99 (2011).
  10. Clements, M. & Li, L. Strategy of using microsome-based metabolite production to facilitate the identification of endogenous metabolites by liquid chromatography mass spectrometry. Anal Chim Acta 685, 36-44 (2011).
  11. 21168549
  12. Eisner, R., Stretch, C., Eastman, T., Xia, J. Hau, D., Damaraju, S., Greiner, R., Wishart, D., Baracos, V. Learning to predict cancer-associated skeletal muscle wasting from 1H-NMR profiles of urinary metabolites. Metabolomics 7, 25–34 (2011).
  13. Guo, K., Bamforth, F. & Li, L. Qualitative metabolome analysis of human cerebrospinal fluid by 13C-/12C-isotope dansylation labeling combined with liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry. J Am Soc Mass Spectrom 22, 339-347 (2011).
  14. 21472593
  15. Guo, K., Peng, J., Zhou, R. & Li, L. Ion-pairing reversed-phase liquid chromatography fractionation in combination with isotope labeling reversed-phase liquid chromatography-mass spectrometry for comprehensive metabolome profiling. J Chromatogr A 1218, 3689-3694 (2011).
  16. 21543078
  17. Hall, R.D., Wishart, D.S. and Roessner, U. Metabolomics and the move towards biology. Metabolomics 7, 454-456 (2011).
  18. Knox, C., Law, V., Jewison, T., Liu, P., Ly, S., Frolkis, A., Pon, A., Banco, K., Mak, C., Neveu, V., Djoumbou, Y., Eisner, R., Guo, A.C. & Wishart, D.S. DrugBank 3.0: a comprehensive resource for """"omics"""" research on drugs. Nucleic Acids Res 39, D1035-D1041 (2011).
  19. 21059682
  20. Lin, D., Hollander, Z., Meredith, A., Stadnick, E., Sasaki, M., Cohen Freue, G., Qasimi, P., Mui, A., Ng, R.T., Balshaw, R., Wilson-McManus, J.E., Wishart, D., Hau, D., Keown, P.A., McMaster, R. & McManus, B.M. Molecular signatures of end-stage heart failure. J Card Fail. 17, 867-874 (2011).
  21. 21962426
  22. Mercier, P., Lewis, M.J., Chang, D., Baker, D. & Wishart, D.S. Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra. J Biomol NMR 49, 307-323 (2011).
  23. 21360156
  24. Orchard, S., Al-Lazikani, B., Bryant, S., Clark, D., Calder, E., Dix, I., Engkvist, O., Forster, M., Gaulton, A., Gilson, M., Glen, R., Grigorov, M., Hammond-Kosack, K., Harland, L., Hopkins, A., Larminie, C., Lynch, N., Mann, R. K., Murray-Rust, P., Lo Piparo, E., Southan, C., Steinbeck, C., Wishart, D., Hermjakob, H., Overington, J. & Thornton, J. Minimum information about a bioactive entity (MIABE). Nat Rev Drug Discov 10, 661-669 (2011).
  25. 21878981
  26. Perez-Pineiro, R., Bjorndahl, T.C., Berjanskii, M.V., Hau, D., Li, L., Huang, A., Lee, R., Gibbs, E., Ladner, C., Dong, Y.W., Abera, A., Cashman, N.R. & Wishart, D.S. The prion protein binds thiamine. FEBS J. 278, 4002-4014 (2011).
  27. 21848803
  28. Psychogios, N., Hau, D.D., Peng, J., Guo, A.C., Mandal, R., Bouatra, S., Sinelnikov, I., Krishnamurthy, R., Eisner, R., Gautam, B., Young, N., Xia, J., Knox, C., Dong, E., Huang, P., Hollander, Z., Pedersen, T.L., Smith, S.R., Bamforth, F., Greiner, R., McManus, B., Newman, J.W., Goodfriend, T. & Wishart, D.S. The human serum metabolome. PLoS One 6, e16957 (2011).
  29. 21359215
  30. Scalbert, A., Andres-Lacueva, C., Arita, M., Kroon, P., Manach, C., Urpi-Sarda, M. & Wishart, D. Databases on food phytochemicals and their health-promoting effects. J Agric Food Chem 59, 4331-4348 (2011).
  31. 21438636
  32. Wishart, D.S. Advances in metabolite identification. Bioanalysis 3, 1769-1782 (2011).
  33. 21827274
  34. Xia, J. & Wishart, D.S. Metabolomic data processing, analysis, and interpretation using MetaboAnalyst. Curr Protoc Bioinformatics Chapter 14, Unit 14.10 (2011).
  35. 21633943
  36. Xia, J. & Wishart, D.S. Web-based inference of biological patterns, functions and pathways from metabolomic data using MetaboAnalyst. Nat Protoc 6, 743-760 (2011).
  37. 21637195
  38. Xia, J., Sinelnikov, I.V. & Wishart, D.S. MetATT: a web-based metabolomics tool for analyzing time-series and two-factor datasets. Bioinformatics 27, 2455-2456 (2011).
  39. 21712247
  40. Zuniga, A. & Li, L. Ultra-high performance liquid chromatography tandem mass spectrometry for comprehensive analysis of urinary acylcarnitines. Anal Chim Acta 689, 77-84 (2011).
  41. 21338760