Nmr-based Metabolomics (New Developments in Nmr) - Hardcover

Hardcover

ISBN 10: 184973643X ISBN 13: 9781849736435

Verlag: Royal Society of Chemistry, 2018

Inhaltsangabe

In the rapidly growing field of metabolomics, a comprehensive book describing the state of the art in the application of NMR spectroscopy will be a key title for practitioners. Providing a unique resource of background knowledge, resources, instrumental platforms and software, this book will introduce relevant theory to the researcher as well as serve as a practical guide detailing key experiments and data handling procedures. Information available on common sample types will be described together with reference to the latest web-based resources available. Application-specific considerations will be discussed for a wide range of research topics. Written by an expert team as a service to the metabolomics community, this book will appeal to NMR spectroscopists, analytical chemists and biochemists especially those with an interest in medical applications.

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In the rapidly growing field of metabolomics, a comprehensive book describing the state of the art in the application of NMR spectroscopy will be a key title for practitioners. Providing a unique resource of background knowledge, resources, instrumental platforms and software, this book will introduce relevant theory to the researcher as well as serve as a practical guide detailing key experiments and data handling procedures. Information available on common sample types will be described together with reference to the latest web-based resources available. Application-specific considerations will be discussed for a wide range of research topics. Written by a expert team as a service to the metabolomics community, this book will appeal to NMR spectroscopist, analytical chemist and biochemists especially those with an interest in medical applications.

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NMR-based Metabolomics

By Hector C. Keun

The Royal Society of Chemistry

Copyright © 2018 The Royal Society of Chemistry
All rights reserved.

ISBN: 978-1-84973-643-5

Contents

Chapter 1 Instrumental Platforms for NMR-based Metabolomics Anthony C. Dona, 1, 
Chapter 2 NMR Pulse Sequences for Metabolomics Bénédicte Elena-Herrmann, 22, 
Chapter 3 NMR Spectroscopy of Urine Barry Slaff, Arjun Sengupta and Aalim Weljie, 39, 
Chapter 4 NMR Spectroscopy of Serum and Plasma Hector C. Keun, 85, 
Chapter 5 High-resolution Magic-angle Spinning (HR-MAS) NMR Spectroscopy Alan Wong and Covadonga Lucas-Torres, 133, 
Chapter 6 Investigation of Tumor Metabolism by High-resolution Magic-angle Spinning (HR-MAS) Magnetic Resonance Spectroscopy (MRS) May-Britt Tessem, Siver A. Moestue and Tone F. Bathen, 151, 
Chapter 7 NMR in Environmental and Nutritional Research Toby J. Athersuch and Anisha Wijeyesekera, 168, 
Chapter 8 NMR Foodomics Francesco Savorani, Bekzod Khakimov, Nanna Viereck and Søren Balling Engelsen, 183, 
Chapter 9 NMR-based Metabolomics: Understanding Plant Chemistry and Identification of Biologically Active Compounds M. Jahangir, T. R. Nuringtyas, K. Ali, E. G. Wilson, Y. H. Choi and R. Verpoorte, 246, 
Chapter 10 1H NMR-based Metabolic Profiling in Infectious Disease Research Jasmina Saric, Sabrina D. Lamour and Jia V. Li, 264, 
Chapter 11 Imaging Metabolic Processes in Living Systems with Hyperpolarised 13C Magnetic Resonance Deborah K. Hill, Erika Mariotti and Thomas R. Eykyn, 280, 
Chapter 12 Advances in Computational Analysis of Metabolomic NMR Data Timothy M. D. Ebbels, Andrea Rodriguez-Martinez, Marc-Emmanuel Dumas and Hector C. Keun, 310, 
Chapter 13 NMR Spectroscopy of Cell Culture, Tissues, and Other Biofluids Toby J. Athersuch, Chung-Ho Lau, Volker Behrends and Hector C. Keun, 324, 
Subject Index, 360, 

CHAPTER 1

Instrumental Platforms for NMR-based Metabolomics

Anthony C. Dona

MRC-NIHR National Phenome Centre, Department of Surgery & Cancer, Imperial College of London, South Kensington Campus SW7 2AZ, United Kingdom

* E-mail: anthony.dona@sydney.edu.au

1.1 History of NMR Hardware Development

The basic function of an NMR spectrometer is to measure the frequency of the resonance of a given nucleus. After the first decade of discovery (1946–1955), the basic NMR relationship was established (eqn (1.1)), which suggests the resonance frequency of a nucleus (?) to the magnetogyric ratio (?, specific to nucleus type) and the external magnetic field (B).

? = ?B (1.1)

At this stage it was thought that the frequency of a nucleus depended entirely on the strength of the magnetic field in which it was placed. In 1949–1950, however, observations from 19F and 31P showed variations in frequency between the two types of nucleus beyond the still rather large experimental error. Furthermore, after developments in the stability and homogeneity of the magnetic field, two separate resonances where observed from the hydrogen atoms in ethanol and separately for nitrogen atoms in different chemical environments. This phenomenon soon became known as 'chemical shift' as the frequency of a resonating nucleus is largely dependent on the local chemical environment surrounding the nucleus itself. Further improvements in the resolution allowed separate resonance lines to be observed from a single chemical resonance, allowing the discovery of the concepts of indirect spin–spin coupling or scalar coupling. In the late 1950s and the into the 1960s the strength of the field increased to 100 MHz and commercial instruments were developed by Varian that maintained a constant relationship between the magnetic field and the radiofrequency (RF) applied so spectra could be recorded at a known scan rate. In this time the first 13C spectrum was recorded, made difficult at the time by the low natural abundance of 13C atoms (1.1%). Carbon spectroscopy really became popular with the advent of double resonance, where two RF fields are applied to a sample simultaneously in order to measure one spin system while the other is perturbed. From double resonance, applications such as spin decoupling experiments and nuclear Overhauser effect (nOe) were introduced to aid studies of molecular conformation.

In 1966, Ernst and Anderson published work showing that Fourier Induction Decay (FID) following a short RF pulse was all that was necessary to produce a spectrum measuring a range of frequencies. Additionally, minicomputers were being developed to interface directly with the spectrometer, allowing Fourier Transform NMR (FT-NMR). These hardware advances revolutionised NMR spectroscopy, supporting the enhancement of sensitivity (which was NMR's main disadvantage compared with other spectroscopy techniques) and enabling exploitation of time-dependent NMR phenomenon, namely relaxation.

Since these major advances in NMR hardware, many pulse sequences and applications have developed over the last 40 years, making NMR spectroscopy an incredibly versatile tool in chemical and biochemical research areas. Magnetic Resonance Imaging (MRI) was also made possible by imposing magnetic field gradients across a sample in vivo. Two-dimensional and eventually three-dimensional NMR imaging was made possible with wide bore magnets (wide enough to fit animals or humans through) and the measure of a frequency across a spatial gradient. Techniques are also currently being produced to integrate spectroscopy with imaging to obtain localised spectra in living creatures.

These days, the hardware available for modern-day NMR measurements allows for routine acquisitions with relative ease, in small (metabolite, organically synthesised) and large (protein) molecules, in either purified solutions (for molecular structure elucidation) or complex mixtures (for solution composition elucidation).

1.2 Components of NMR Hardware

1.2.1 Magnet

The NMR magnet itself is generally considered the most important part of the NMR spectrometer and is commonly the most expensive piece of equipment for a standard NMR laboratory. Before the advent of superconducting magnets, iron-core electromagnets had enabled field strengths of 2.35 T to be reached. At this stage iron saturates, so a great effort was required to develop a magnet that could be housed in a liquid helium Dewar to obtain the temperatures required to cool a superconducting solenoid. Today, commercial NMR magnets are generally superconducting and range in field strength from 6 to 23.5 T. Other physical chemistry laboratories are developing larger magnets, not intended for commercial distribution, with magnetic field strengths of up to 45 T. With increasing strength, not only does the size of the magnet need to increase but technologies need to be developed to break ground in new magnet generation. As magnets increase in size (and so magnetic field strength) their resolution and sensitivity of frequencies improves, but their cost also increases substantially, meaning larger magnets are much less accessible.

Superconducting wires are generally made from Nb3Sn or (NbTaTi)3Sn, which are wrapped hundreds of times into a coil making up a length of wire up to 100 km long. Few higher temperature superconducting materials are suitable for manufacturing in the quality and quantity required for NMR magnets, so very low temperature superconductors (~10 K) are usually constructed. The wire has a rectangular cross section allowing maximum current density and therefore...

Details zur Ausgabe

• Verlag: Royal Society of Chemistry
• Erscheinungsdatum: 2018
• Sprache: Englisch
• ISBN 10: 184973643X
• ISBN 13: 9781849736435
• Einband: Gebundene Ausgabe
• Anzahl der Seiten: 352
• Herausgeber: Keun Hector C.
• Kontakt zum Hersteller: Nicht verfügbar
• Verantwortliche Person: Nicht verfügbar