| Mass Spectrometry for Metabolite Identification | |
| Introduction | p. 1 |
| Mass Spectrometry | p. 1 |
| Principles | p. 1 |
| Ionisation | p. 2 |
| Mass Analysers | p. 14 |
| Gas Chromatography/Mass Spectrometry (GC-MS) | p. 22 |
| Tandem Mass Spectrometry (MS/MS) | p. 26 |
| Liquid Chromatography-Mass Spectrometry (LC-MS) | p. 27 |
| Future Perspectives | p. 29 |
| Acknowledgements | p. 31 |
| References | p. 31 |
| 1D and 2D NMR Spectroscopy: From Metabolic Fingerprinting to Profiling | |
| Introduction | p. 44 |
| NMR Methods in Metabolomics | p. 46 |
| Sample Preparation | p. 46 |
| 1D NMR Methods | p. 47 |
| 2D NMR Methods | p. 51 |
| NMR Data Analysis | p. 56 |
| NMR Fingerprinting | p. 56 |
| Multi-dimensional Analysis of 2D NMR Spectra | p. 63 |
| NMR Profiling | p. 63 |
| Reporting Requirements for NMR Metabolomics | p. 65 |
| Conclusions and Future Developments | p. 66 |
| Acknowledgements | p. 67 |
| References | p. 67 |
| Steroids, Sterols and the Nervous System | |
| Introduction | p. 71 |
| Steroids, Neurosteroids, Oxysterols and Neurosterols | p. 78 |
| Steroids | p. 78 |
| Neurosteroids | p. 78 |
| Oxysterols | p. 78 |
| Neurosterols | p. 85 |
| Biological Activity of Oxysterols | p. 86 |
| Analysis by Mass Spectrometry | p. 87 |
| GC-MS Analysis | p. 88 |
| LC-MS Analysis | p. 90 |
| Metabolite Profiling in Brain: Neurosteroids and Neurosterols | p. 96 |
| Linking Proteomics with Lipidomics | p. 101 |
| Future Prospective | p. 106 |
| Acknowledgement | p. 106 |
| Appendix | p. 106 |
| References | p. 108 |
| Phospholipid Profiling | |
| General Overview of Lipidomic Characterisation of Membrane Function | p. 116 |
| Phospholipid Structures | p. 117 |
| Electrospray Ionisation Mass Spectrometry of Phospholipids | p. 118 |
| Phospholipid Metabolism | p. 121 |
| Phospholipids of Lung Surfactant | p. 122 |
| Lung Structure and Surfactant Function | p. 123 |
| ESI/MS Analysis of Lung Surfactant Phospholipid | p. 125 |
| Conclusions | p. 131 |
| References | p. 131 |
| New Developments in Multi-dimensional Mass Spectrometry Based Shotgun Lipidomics | |
| Introduction | p. 134 |
| The Principles of Multi-dimensional Mass Spectrometry Based Shotgun Lipidomics | p. 137 |
| Multiplexed Extractions | p. 137 |
| Intrasource Separation | p. 138 |
| Identification of Lipid Molecular Species by Multi-dimensional Mass Spectrometry and Array Analysis | p. 139 |
| Quantitation of Lipid Molecular Species Using a Two-step Procedure | p. 141 |
| Analysis in the Low Concentration Regime by Shotgun Lipidomics | p. 141 |
| The Chemical Mechanisms Underlying Intrasource Separation | p. 142 |
| An Enhanced Shotgun Lipidomics for Cardiolipin Analysis | p. 145 |
| Derivatization as an Additional Dimension of Multi-dimension Mass Spectrometry in Shotgun Lipidomics | p. 150 |
| Derivatization of Phosphoethanolamine-containing Lipid Molecular Species for Shotgun Lipidomics | p. 152 |
| Derivatization of Cholesterol with Methoxyacetic Acid for Quantitation by Shotgun Lipidomics | p. 156 |
| Summary | p. 158 |
| Acknowledgements | p. 158 |
| References | p. 158 |
| Neutral Lipidomics and Mass Spectrometry | |
| Introduction | p. 161 |
| Neutral Lipid Analysis and Lipidomics | p. 161 |
| Glyceryl Lipids | p. 162 |
| Overview | p. 162 |
| Electron Ionization (EI) | p. 164 |
| Negative-ion Chemical Ionization (NCI) | p. 165 |
| Electrospray Ionization/Tandem Mass Spectrometry | p. 166 |
| Atmospheric Pressure Chemical Ionization | p. 173 |
| Cholesterol Esters | p. 177 |
| Electron Ionization | p. 179 |
| Chemical Ionization | p. 180 |
| Electrospray Ionization | p. 180 |
| Wax Esters | p. 181 |
| Electron Ionization | p. 183 |
| Electrospray and Desorption Ionization | p. 188 |
| Conclusions | p. 189 |
| Acknowledgement | p. 189 |
| References | p. 189 |
| Bioinformatics of Lipids | |
| Introduction | p. 195 |
| Lipid Classification, Nomenclature, and Structure Representation | p. 196 |
| Classification | p. 196 |
| Nomenclature | p. 199 |
| Structure Representation | p. 200 |
| Lipid Molecular Databases | p. 200 |
| Lipid-associated Protein/Gene Databases | p. 202 |
| Lipid-associated Pathways and Networks | p. 203 |
| Lipidomic Data | p. 204 |
| Bioinformatics Tools for Lipidomics Research | p. 204 |
| Data Collection | p. 204 |
| Standards Libraries | p. 205 |
| MS Prediction Tools | p. 206 |
| Automated Structure Drawing | p. 207 |
| Conclusion | p. 208 |
| Acknowledgements | p. 208 |
| References | p. 208 |
| Mass Spectrometry in Glycobiology | |
| Introduction | p. 210 |
| Glycolytic Intermediates and Sugar Phosphates | p. 212 |
| Sampling and Extraction | p. 212 |
| Sample Handling and Derivatisation | p. 213 |
| Analytical Methods | p. 213 |
| Data Analysis | p. 217 |
| Metabolic Disorders of Carbohydrate Metabolism | p. 218 |
| Sampling and Extraction | p. 219 |
| Sample Handling and Derivatisation | p. 220 |
| Analytical Methods | p. 221 |
| Data Analysis | p. 224 |
| Glucuronidated Metabolites as Biomarkers for Drug and Alcohol Abuse | p. 224 |
| Sampling and Extraction | p. 225 |
| Sample Handling and Derivatisation | p. 226 |
| Analytical Methods | p. 226 |
| Conclusions | p. 230 |
| References | p. 231 |
| Matrix Assisted Laser Desorption Ionisation Mass Spectrometric Imaging - Principles and Applications | |
| Introduction | p. 234 |
| Practical Aspects of MALDI Mass Spectrometric Imaging (MALDI-MSI) | p. 235 |
| Instrumentation for MALDI-MSI | p. 235 |
| Sample Preparation Procedures | p. 238 |
| Applications of MALDI-MSI | p. 240 |
| MALDI-MSI in the Study of Proteins in Diseased and Healthy Tissue | p. 240 |
| MALDI-MSI in the Study of Drug/Xenobiotic Distribution | p. 240 |
| MALDI-MSI and Phospholipids | p. 244 |
| MALDI-MSI and Metabonomics | p. 246 |
| Data Handling and Data Interpretation Issues | p. 249 |
| Conclusions | p. 251 |
| Acknowledgements | p. 251 |
| References | p. 251 |
| Plant Metabolomics | |
| Introduction | p. 254 |
| Analytical Technology | p. 255 |
| General Considerations | p. 255 |
| Sample Preparation | p. 256 |
| GC/MS | p. 257 |
| LC/MS | p. 259 |
| Applications of Plant Metabolomics | p. 261 |
| Phenotyping Plants Using Metabolomics | p. 261 |
| Genetic Metabolomics: Identification of Metabolic QTLs | p. 264 |
| Plant Metabolomics and Gene Identification | p. 265 |
| Other Applications of Plant Metabolomics | p. 268 |
| Conclusions and Future Directions | p. 268 |
| References | p. 269 |
| Data Mining for Metabolomics | |
| Introduction | p. 273 |
| Data Extraction - Generating Variables | p. 274 |
| Data Pre-treatment | p. 278 |
| Data Mining | p. 279 |
| Multivariate Data Mining | p. 280 |
| Exploratory Data Mining | p. 283 |
| Databases | p. 284 |
| Conclusions | p. 288 |
| Acknowledgement | p. 288 |
| References | p. 288 |
| Metabonomics and Global Systems Biology | |
| Introduction | p. 295 |
| Biological Fluids as a Window on the Global "System" | p. 297 |
| Examples of the Use of Metabonomics in Normal and Disease Models | p. 298 |
| The Microbiome - an Integral Part of the Global System | p. 303 |
| Pharmaco-metabonomics | p. 306 |
| Combining Omics | p. 307 |
| Conclusions | p. 314 |
| References | p. 314 |
| Subject Index | p. 317 |
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