CONTENTS

PREFACE

List of Contributors

NMR as a Tool for Studying Rapid Equilibria: Tautomerism

Sergio L. Laurella, Diego D. Colasurdo, Danila L. Ruiz and Patricia E. Allegretti*

INTRODUCTION

SUBSTITUENT EFFECTS

Tautomerism in β-ketonitriles

Tautomerism in β-ketoamides

Tautomerism in Schiff Bases

Hammett Substituent Constants

TEMPERATURE EFFECTS

SOLVENT EFFECTS

CONCENTRATION EFFECTS

THORETICAL CALCULATIONS

CONCLUSION

CONFLICT OF INTEREST

ACKNOWLEDGEMENTS

REFERENCES

Identification & Characterization of Secondary Metabolites in the Biological Soup by NMR Spectroscopy

Saleem Yousf1, Nazia Hussain2, Shilpy Sharma2,* and Jeetender Chugh1,3,*

INTRODUCTION

Metabolome, Metabolites and Metabolomics

Primary Metabolites

Secondary Metabolites

THE METABOLOMICS WORKFLOW

Sample Preparation

Metabolite Identification & Characterization

Mass Spectrometry

NMR Spectroscopy

Hyphenation of NMR Spectroscopy with Analytical techniques

NMR AS A TOOL IN METABOLOMICS

1H NMR Spectroscopy

1H-1H Correlation Spectroscopy (COSY)

1H-1H Total Correlation Spectroscopy (TOCSY)

2D J-resolved NMR Spectroscopy (J-RES)

1H-1H Rotating-frame Overhauser Spectroscopy (ROESY)

1H-13C Heteronuclear Correlations

13C NMR Spectroscopy

RECENT ADVANCES IN NMR SPECTROSCOPY

Non-uniform Sampling

Ultrafast NMR (UF-NMR)

NMR DATA PROCESSING AND STATISTICAL ANALYSIS

Statistical Pre-processing

Statistical Analysis

WORKED EXAMPLE

LIMITATIONS OF NMR IN METABOLOMICS

CONCLUSION

ABBREVIATIONS

CONFLICT OF INTEREST

ACKNOWLEDGEMENTS

REFERENCES

NMR Spectroscopy in Medical Diagnosis – Recent Developments

Kannan Vaidyanathan*

INTRODUCTION

NMR METABOLOMICS

Sample Preparation

Types of NMR Studies

Limitations of NMR

NMR and Inborn Errors of Metabolism (IEM)

MR Spectroscopy in White Matter Disease

MRS and Other Neurological Conditions

MRI and MRS Studies of Cancer

MRS in Skeletal Muscle Disorders

Cardiac 31P MRS Studies

MRS and the Liver

MR Metabolomics and Bowel Disorders

Urinary Biomarkers

1H MRS in Neuropsychiatric Disorders

MRS in Clinical Microbiological Applications

MRS in Pediatric Disorders

MRS and Other Diseases

MRS Technology – Recent Developments

CONCLUSION

ABBREVIATIONS

CONFLICT OF INTEREST

ACKNOWLEDGEMENTS

REFERENCES

NMR Relaxometry Applied to Food Samples

Maria Inês Bruno Tavares*

INTRODUCTION

Nuclear Magnetic Resonance

Relaxometry Experimental Measurements

Proton Spin-lattice Relaxation Time

Proton Spin-spin Relaxation Time

Application of NMR Techniques to Food Samples

a) Bauhinia forficata-complex Herb Evaluated Through T1 and T2 Parameters

b) The Evaluation of Hypolytrum Pungens with NMR Relaxometry

c) Evaluation of Baru Starch Seed through Low-field NMR Relaxometry

d) Evaluation of Cassava Flour through Proton Spin-spin Relaxation Time

e) Evaluation of Fruit Seed from T1H

CONFLICT OF INTEREST

ACKNOWLEDGEMENTS

REFERENCES

Application of Nuclear Magnetic Resonance Spectroscopy in Molecular Structure Identification: A Microbial Biogeochemistry Perspective

Adrian Spence

INTRODUCTION

NMR SPECTROSCOPY IN BIOGEOCHEMICAL RESEARCH

Scalability

NMR-Active Nuclei

HIGH RESOLUTION NMR SPECTROSCOPY

Solid-State NMR Spectroscopy

Sample Preparation

Data Analysis/Integration

Solution-State NMR Spectroscopy

Sample Preparation

Solvents

HR-MAS NMR Spectroscopy

Solvents

Sample Preparation

HR-MAS NMR AND SOIL MICROBIAL BIOGEOCHEMISTRY

Degradation of Microbial Biomass in Soil

Carbon Turnover in Microbial Biomass

Diffusion Editing NMR

Carbon Turnover in Microbial Leachate

Nitrogen Turnover in Microbial Biomass

Organo-mineral Interactions

CONCLUSIONS

CONFLICT OF INTEREST

ACKNOWLEDGEMENTS

REFERENCES

SUBJECT INDEX