Ron Wehrens (editor) - Metabolomics: Practical Guide to Design and Analysis (Chapman & Hall/CRC Computational Biology Series)

Metabolomics

Chapman & Hall/CRC Mathematical and Computational Biology

About the Series

This series aims to capture new developments and summarize what is known over the entire spectrum of mathematical and computational biology and medicine. It seeks to encourage the integration of mathematical, statistical, and computational methods into biology by publishing a broad range of textbooks, reference works, and handbooks. The titles included in the series are meant to appeal to students, researchers, and professionals in the mathematical, statistical, and computational sciences and fundamental biology and bioengineering, as well as interdisciplinary researchers involved in the field. The inclusion of concrete examples and applications and programming techniques and examples is highly encouraged.

Series Editors

Xihong Lin

Mona Singh

N. F. Britton

Anna Tramontano

Maria Victoria Schneider

Nicola Mulder

Computational Exome and Genome Analysis

Peter N. Robinson, Rosario Michael Piro, Marten Jager

Gene Expression Studies Using Affymetrix Microarrays

Hinrich Gohlmann, Willem Talloen

Big Data in Omics and Imaging

Association Analysis

Momiao Xiong

Introduction to Proteins

Structure, Function, and Motion, Second Edition

Amit Kessel, Nir Ben-Tal

Big Data in Omics and Imaging

Integrated Analysis and Causal Inference

Momiao Xiong

Computational Blood Cell Mechanics

Road Towards Models and Biomedical Applications

Ivan Cimrak, Iveta Jancigova

Stochastic Modelling for Systems Biology, Third Edition

Darren J. Wilkinson

Metabolomics

Practical Guide to Design and Analysis

Edited by Ron Wehrens and Reza Salek

For more information about this series please visit: https://www.crcpress.com/Chapman--HallCRC-Mathematical-and-Computational-Biology/book-series/CHMTHCOMBIO

Metabolomics

Practical Guide to Design and Analysis

Edited by

Ron Wehrens

Reza Salek

Where authors are identified as personnel of the International Agency for Research on Cancer / World Health Organization, the authors alone are responsible for the views expressed in this article and they do not necessarily represent the decisions, policy or views of the International Agency for Research on Cancer / World Health Organization.

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Library of Congress Cataloging-in-Publication Data

Names: Wehrens, Ron, editor. | Salek, Reza, editor.

Title: Metabolomics : practical guide to design and analysis / edited by Ron Wehrens, Reza Salek.

Description: Boca Raton, Florida : CRC Press, [2019] | Includes bibliographical references and index.

Identifiers: LCCN 2019006745 | ISBN 9781498725262 (hardback : alk. paper) |

ISBN 9781315370583 (e-book)

Subjects: LCSH: Metabolism. | Metabolism--Research.

Classification: LCC QP171 .M38245 2019 | DDC 572/.4--dc23

LC record available at https://lccn.loc.gov/2019006745

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Contents

Oscar Yanes, Reza Salek, Igor Marn de Mas and Marta Cascante

Pietro Franceschi, Oscar Yanes and Ron Wehrens

Oscar Yanes, Katherine Hollywood, Roland Mumm, Maria Vinaixa, Naomi Rankin, Ron Wehrens and Reza Salek

Steffen Neumann, Oscar Yanes, Roland Mumm and Pietro Franceschi

Maria Vinaixa, Naomi Rankin, Jeremy Everett and Reza Salek

Ron Wehrens and Pietro Franceschi

Johan A. Westerhuis, Frans van der Kloet and Age K. Smilde

Clment Frainay and Fabien Jourdan

Igor Marn de Mas and Marta Cascante

Reza Salek

All Authors

Reza Salek and Jules Griffin

Tilo Lbken, Michaela Kopischke, Kathrin Geissler, Lore Westphal, Dierk Scheel, Steffen Neumann and Sabine Rosahl

The Goal of the Book

This book aims to provide a concise and yet complete overview of data analysis in metabolomics, concentrating on nuclear magnetic resonance and mass spectrometry, the two dominant detection techniques in the area. Like all -omics sciences, metabolomics is a multidisciplinary field, encompassing biology, chemistry, computer science, statistics and data analysis. DNA and proteins, related to genomics and proteomics respectively, are, in a sense, much simpler to measure than metabolites: They consist of sequences of letters from alphabets with limited numbers of letters. Metabolites cannot be enumerated in this way, and show a much bigger diversity in chemical and physical properties. This implies that different analytical techniques are necessary to obtain a complete picture of the metabolome of a biological system. The choice of analytical technique determines to a large extent what is measured, and some knowledge of the underlying (analytical) chemistry is more important than in transcriptomics, for example. This large variability in chemical structure and analytics also leads to a data processing pipeline that is much more diverse than what we see in other omics sciences and has to be adapted to the analytical techniques and experimental protocol used for each experiment. In that sense, metabolomics is not only a science, but also somewhat of an art.