Contributors ................................................. viii
SECTION 1. BASIC METHODOLOGICAL STRATEGIES IN METABOLOMIC
RESEARCH
1 Exploring the Human Metabolome by Nuclear Magnetic
Resonance Spectroscopy and Mass Spectrometry ................. 3
David S. Wishart
2 Methodological Requirements for Lipidomics Research ......... 30
Kui Yang, Michael A. Kiebish, and Richard W. Gross
3 Biological Methods for Metabolic Research ................... 54
Arancha Cebrián, Laura Menchén, Elsa Sánchez-López, Juan
Casado-Vela, Santiago Díaz-Moralli, Marta Cascante, Teresa
Gómez del Pulgar, and Juan Carlos Lacal
SECTION 2. METABOLOMIC MASS SPECTROMETRY: EXPERIMENTAL
TECHNIQUES AND BIOINFORMATICS
4 Considerations in Sample Preparation, Collection, and
Extraction Approaches Applied in Microbial, Plant, and
Mammalian Metabolic Profiling ............................... 79
J. William Allwood, Catherine L. Winder, Warwick B. Dunn,
and Royston Goodacre
5 Mass Spectrometry-Based Methodologies for Single-Cell
Metabolite Detection and Identification .................... 119
Ann M. Knolhoff, Peter Nemes, Stanislav S. Rubakhin, and
Jonathan V. Sweedler
6 Direct Metabolomics from Tissues and Cells: Laser
Ablation Electrospray Ionization for Small Molecule and
Lipid Characterization ..................................... 140
Akos Vertes, Bindesh Shrestha, and Peter Nemes
7 Bioinformatic Approaches to Processing and Annotation
of High-Resolution Mass Spectrometry Data .................. 159
Ralf J.M. Weber and Mark R. Viant
8 Approaches for Natural Product Detection and Structural
Elucidation Using Mass Spectrometry with High Mass
Accuracy ................................................... 174
Ioanna Ntai and Neil L. Kelleher
9 Metabolomics Using Ion Mobility Mass Spectrometry .......... 185
Kimberly A. Kaplan and Herbert H. Hill, Jr.
10 Metabolomics via Biomedical Mass Spectrometry: From
Sampling to Clinical Applications .......................... 205
Bong Chul Chung and Man Ho Choi
SECTION 3. METABOLOMICS OF BIOFLUIDS: NUCLEAR MAGNETIC
RESONANCE SPECTROSCOPY AND CHEMOMETRICS
11 Analytical Techniques in Metabolomics Integrating
Nuclear Magnetic Resonance Spectroscopy and
Chromatography with Mass Spectrometry ...................... 227
Ulrich Braumann and Markus Godejohann
12 Chemometric Methods in Nuclear Magnetic Resonance-Based
Body Fluid Analysis ........................................ 244
Ron Wehrens and Udo Engelke
13 Nuclear Magnetic Resonance of Cerebrospinal Fluid: The
Neurometabolome ............................................ 257
Fanny Mochel
14 Nuclear Magnetic Resonance-Based Saliva Metabolomics ....... 271
Hanne Christine Bertram and Morten Rahr Clausen
15 Nuclear Magnetic Resonance Methods for Metabolomic
Investigation of Amniotic Fluid ............................ 281
Ana M. Gil and Gonçalo Graça
16 Nuclear Magnetic Resonance Analysis and Genetic Metabolic
Disease .................................................... 299
Udo Engelke, Angelina Goudswaard, Éva Morava, and Ron
A. Wevers
17 Lipid Profiling in Health and Disease ...................... 317
Christina E. Kostara and Eleni T. Bairaktari
SECTION 4. METABOLOMIC NUCLEAR MAGNETIC RESONANCE
SPECTROSCOPY TECHNIQUES FOR BODY TISSUE ANALYSIS
18 Magnetic Resonance Spectroscopy in Investigating the
Cancer Metabolome in Preclinical Model Systems ............. 335
Marie-France Penet, Zaver M. Bhujwalla, and Kristine
Glunde
19 Phospholipidomics by Phosphorus Nuclear Magnetic
Resonance Spectroscopy of Tissue Extracts .................. 377
Norbert W. Lutz and Patrick J. Cozzone
20 Carbon-13 Nuclear Magnetic Resonance for Analysis of
Metabolic Pathways ......................................... 415
Craig R. Malloy, Elizabeth Maher, Isaac Marin-Valencia,
Bruce Mickey, Ralph J. DeBerardinis, and A. Dean Sherry
21 Hyperpolarized Nuclear Magnetic Resonance Spectroscopy:
A New Method for Metabolomic Research ...................... 446
Ralph E. Hurd, Yi-Fen Yen, and Albert Chen
22 Metabolomic Magnetic Resonance Spectroscopy of Human
Tissues: Comparison of In Vivo and High-Resolution Magic
Angle Spinning Ex Vivo Techniques .......................... 472
Geoffrey S. Payne, Yuen-Li Chung, and Martin O. Leach
23 Reproducible Sample Preparation and Spectrum Acquisition
Techniques for Metabolic Profiling of Human Tissues by
Proton High-Resolution Magic Angle Spinning Nuclear
Magnetic Resonance ......................................... 496
Martial Piotto, Francois-Marie Moussallieh, Alessio
Imperiale, Malika A. Benahmed, Julien Detour,
Jean-Pierre Bellocq, Izzie J. Namer, and Karim Elbayed
24 Assignment Strategies for Nuclear Magnetic Resonances
in Metabolomic Research .................................... 525
Teresa W.-M. Fan and Andrew N. Lane
Index ......................................................... 585
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