NMR spectroscopy in food analysis

Title:

Personal Author:

Spyros, Apostolos, author

Series:

RSC food analysis monographs ; 10

Publication Information:

Cambridge : Royal Society of Chemistry, c2013

Physical Description:

xi, 329 p. : ill. ; 24 cm.

ISBN:

9781849731751

Abstract:

"Current developments in the field covered in this book are the availability of solid state NMR experiments such as CP/MAS and more importantly HR-MAS NMR for the analysis of semisolid foods, and the increasing use of chemometrics to analyze NMR data in food metabonomics. Moreover, this book contains an up to date discussion of MRI in food analysis including topics such as food processing and natural changes in food such as ripening."--Publisher.

Subject Term:

Food -- Analysis

Nuclear magnetic resonance

Magnetic resonance microscopy

Added Author:

Dais, Photis,

Added Corporate Author:

Royal Society of Chemistry (Great Britain)

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Summary

During the last two decades, the use of NMR spectroscopy for the characterization and analysis of food materials has flourished, and this trend continues to increase today. Currently, there exists no book that fulfils specifically the needs of food scientists that are interested in adding or expanding the use of NMR spectroscopy in their arsenal of food analysis techniques. Current books and monographs are rather addressed to experienced researchers in food analysis providing new information in the field. This book, written by acknowledged experts in the field, fills the gap by offering a day to day NMR guide for the food scientist, affording not only the basic theoretical aspects of NMR spectroscopy, but also practical information on sample preparation, experimental conditions and data analysis. Current developments in the field covered in this book are the availability of solid state NMR experiments such as CP/MAS and more importantly HR-MAS NMR for the analysis of semisolid foods, and the increasing use of chemometrics to analyze NMR data in food metabonomics. Moreover, this book contains an up to date discussion of MRI in food analysis including topics such as food processing and natural changes in food such as ripening. The book is a compact and complete source of information for food scientists who wish to apply methodologies based on NMR spectroscopy in food analysis. It contains information so far scattered in the primary literature, in NMR treatises and food analysis books, in a concise format that makes it appealing to food scientists who have no or minimal experience in magnetic resonance techniques. The inclusion of practical information about NMR instrumentation, experiment setup, acquisition and spectral analysis for the study of different food categories make this book a hands-on manual for food scientists wishing to implement novel NMR spectroscopy-based analytical techniques in their field.

Author Notes

Apostolos Spyros is an Assistant Professor of Analytical Chemistry at the University of Crete. He has more than 20 years of hands-on experience in modern magnetic resonance techniques, including high resolution 1D, 2D and heteronuclear NMR, solid state NMR and MRI, and teaches analytical chemistry, spectroscopy and food analysis. During the last 10 years his research has focused on the development of novel analytical NMR methodologies for the characterization of organics, biomolecules, and lipids in complex matrices. He has published original papers and reviews dealing with analytical NMR applications in foods, natural products, biopolymers and organic materials in cultural heritage. Photis Dais is a Professor of Physical Chemistry and director of the NMR laboratory at the University of Crete with over 30 years of experience in NMR spectroscopy with a wide range of applications. During the last decade, he has published 21 research and 7 review articles and book chapters on food analysis and characterization by employing NMR spectroscopy. During the same time period, he has supervised 20 undergraduate diploma theses, 10 MSc theses, and 5 PhD theses, all on food science. He is the reviewer of 22 international journals and member of the editorial board of three journals.

Chapter 1 Introduction	p. 1
Chapter 2 Theoretical Aspects	p. 5
2.1 Nuclear Spins and Energy States	p. 5
2.2 A Collection of Spinsùthe Vector Model	p. 10
2.3 NMR Parameters	p. 12
2.3.1 Chemical Shift	p. 12
2.3.2 Spin-Multiplicity and Coupling Constant	p. 13
2.3.3 Signal Intensity	p. 16
2.4 Nuclear Relaxation	p. 17
2.5 NOE	p. 18
2.6 Pulsed Fourier Transform NMR	p. 20
2.6.1 Rotational Frame of Reference (RFR)	p. 20
2.6.2 The Single-Pulse Experiment	p. 22
2.7 Pulses	p. 25
2.7.1 Non-Selective Pulses	p. 26
2.7.2 Selective Pulses	p. 26
2.7.3 Composite Pulses	p. 27
2.7.4 Shaped Pulses	p. 29
2.7.5 Field Gradient Pulses (PFG)	p. 30
2.8 Useful Pulse Sequences	p. 31
2.8.1 Spin-echo	p. 31
2.8.2 Spin-Lock	p. 31
2.8.3 Polarisation Transfer	p. 32
2.8.4 Spectral Editing	p. 33
2.9 Two-Dimensional (2D) NMR Spectroscopy	p. 35
2.9.1 The Principle	p. 35
2.9.2 The Appearance of 2D NMR Spectra	p. 38
2.9.3 Description of a Simple 2D NMR Experiment	p. 39
2.9.4 Types of 2D NMR Experiments	p. 41
2.10 Solid-State NMR	p. 45
2.10.1 Line-Broadening Factors	p. 45
2.10.2 Removal of Dipolar Coupling and CSA	p. 47
2.11 MRI	p. 50
2.11.1 Spatial Encoding and Decoding	p. 50
2.11.2 Basic Imaging Techniques	p. 55
2.11.3 Basic MRI Scans	p. 57
2.12 Time Domain (TD) NMR	p. 57
2.12.1 TD NMR Methods	p. 58
Further Reading	p. 64
Liquid-State NMR	p. 64
Solid-State NMR	p. 65
Magnetic Resonance Imaging	p. 65
References	p. 65
Chapter 3 Instrumentation	p. 67
3.1 The NMR Spectrometer	p. 67
3.1.1 The Magnet	p. 67
3.1.2 The Probe	p. 70
3.1.3 The Console	p. 73
3.2 Sensitivity of the NMR Experiment	p. 75
3.2.1 Technological Advances to Improve NMR Sensitivity	p. 76
3.3 High-Throughput NMR	p. 77
3.3.1 Technological Advances	p. 77
3.3.2 Hyphenated NMR (LC-NMR)	p. 78
3.4 TD NMR	p. 81
References	p. 82
Chapter 4 Sample Preparation	p. 84
4.1 Sampling	p. 84
4.2 Foodstuff Pre-treatment	p. 85
4.2.1 Conservation	p. 85
4.2.2 Removal of Extraneous Matter	p. 85
4.2.3 Reduction	p. 86
4.2.4 Drying	p. 86
4.2.5 Sample Extraction	p. 86
4.3 Extraction	p. 86
4.3.1 LLE	p. 87
4.3.2 Microwave Assisted Extraction (MAE)	p. 88
4.3.3 SPE	p. 89
4.3.4 LLE versus SPE	p. 91
4.4 NMR Samples Preparation	p. 91
4.4.1 Liquid-State NMR	p. 92
4.4.2 NMR Solvent Selection	p. 93
4.4.3 Solid-State NMR	p. 93
4.4.4 MRI	p. 94
References	p. 94
Chapter 5 Experimental Conditions and Processing	p. 96
5.1 Qualitative Liquid NMR	p. 96
5.1.1 Setting Up the High-Resolution 1D NMR Experiment	p. 97
5.1.2 Setting Up the 2D NMR Experiment	p. 106
5.1.3 Data Processing	p. 108
5.2 Quantitative NMR	p. 116
5.2.1 1D NMR	p. 116
5.2.2 2D NMR	p. 122
References	p. 124
Chapter 6 Chemometrics in Food Analysis	p. 126
6.1 Why Chemometrics?	p. 126
6.2 Before the Application of Chemometrics	p. 127
6.2.1 Sample Selection	p. 127
6.2.2 Sample Preparation	p. 128
6.2.3 Data Pre-Processing	p. 128
6.3 Targeted or Metabolic Profiling	p. 130
6.4 The Chemometric Approach or Metabolic Fingerprinting	p. 131
6.5 Chemometric Techniques	p. 132
6.5.1 Unsupervised Pattern Recognition Methods	p. 133
6.5.2 Supervised Pattern Recognition Methods	p. 135
6.6 Validation of Chemometric Methods	p. 144
6.7 Which Statistical Method to Choose for Food Analysis?	p. 146
References	p. 147
Chapter 7 Fats and Oils	p. 149
7.1 Vegetable Fats and Oils	p. 149
7.1.1 Triacylglycerols	p. 149
7.1.2 Minor Compounds	p. 156
7.1.3 Quality Assessment	p. 164
7.1.4 Authentication	p. 171
7.1.5 Geographical Origin and Cultivar	p. 173
7.2 Animal Oils and Fats	p. 175
7.2.1 Milk Fat	p. 175
7.2.2 Margarines and Hydrogenated Fats	p. 181
7.2.3 Fish Oils 184 References	p. 195
Chapter 8 Wine and Beverages	p. 202
8.1 Alcoholic Beverages	p. 202
8.1.1 Wine	p. 202
8.1.2 Vinegar	p. 210
8.1.3 Beer	p. 213
8.1.4 Spirits	p. 217
8.2 Non-Alcoholic Beverages	p. 219
8.2.1 Coffee	p. 219
8.2.2 Cocoa	p. 223
8.2.3 Tea	p. 225
8.2.4 Juices 228 References	p. 233
Chapter 9 Fruits and Vegetables	p. 241
9.1 Fruits	p. 241
9.1.1 Composition and Metabolite Profiling	p. 241
9.1.2 Growth and Ripening	p. 244
9.1.3 Quality Evaluation	p. 249
9.1.4 Processing	p. 254
9.2 Vegetables	p. 260
9.2.1 Compositional Analysis and Metabolite Profiling	p. 260
9.2.2 Quality Evaluation	p. 264
9.2.3 Processing	p. 267
References	p. 271
Chapter 10 Milk and Dairy Products	p. 280
10.1 Milk	p. 280
10.1.1 Composition and Metabolite Profiling	p. 280
10.1.2 Quality and Processing	p. 283
10.2 Cheese	p. 285
10.2.1 Composition and Metabolite Profiling	p. 285
10.2.2 Quality and Processing	p. 287
10.3 Yogurt	p. 290
10.4 Ice Cream	p. 290
References	p. 291
Chapter 11 Meat	p. 295
11.1 Composition and Metabolite Profiling	p. 295
11.2 Quality	p. 298
11.2.1 Post Mortem Metabolism	p. 298
11.2.2 Water Holding Capacity	p. 301
11.3 Processing	p. 302
11.3.1 Freezing	p. 302
11.3.2 Cooking	p. 303
11.3.3 Curing	p. 304
References	p. 306
Subject Index	p. 310

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Table of Contents