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Shuzhao Li - Computational Methods and Data Analysis for Metabolomics

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Shuzhao Li Computational Methods and Data Analysis for Metabolomics
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Volume 2104 Methods in Molecular Biology Series Editor John M Walker School - photo 1
Volume 2104
Methods in Molecular Biology
Series Editor
John M. Walker
School of Life and Medical Sciences, University of Hertfordshire, Hatfield, Hertfordshire, UK

For further volumes: http://www.springer.com/series/7651

For over 35 years, biological scientists have come to rely on the research protocols and methodologies in the critically acclaimedMethods in Molecular Biologyseries. The series was the first to introduce the step-by-step protocols approach that has become the standard in all biomedical protocol publishing. Each protocol is provided in readily-reproducible step-by-step fashion, opening with an introductory overview, a list of the materials and reagents needed to complete the experiment, and followed by a detailed procedure that is supported with a helpful notes section offering tips and tricks of the trade as well as troubleshooting advice. These hallmark features were introduced by series editor Dr. John Walker and constitute the key ingredient in each and every volume of theMethods in Molecular Biologyseries. Tested and trusted, comprehensive and reliable, all protocols from the series are indexed in PubMed.

Editor
Shuzhao Li
Computational Methods and Data Analysis for Metabolomics
Editor Shuzhao Li Department of Medicine Emory University School of Medicine - photo 2
Editor
Shuzhao Li
Department of Medicine, Emory University School of Medicine, Atlanta, GA, USA
ISSN 1064-3745 e-ISSN 1940-6029
Methods in Molecular Biology
ISBN 978-1-0716-0238-6 e-ISBN 978-1-0716-0239-3
https://doi.org/10.1007/978-1-0716-0239-3
Springer Science+Business Media, LLC, part of Springer Nature 2020
This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed.
The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use.
The publisher, the authors, and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. The publisher remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

This Humana imprint is published by the registered company Springer Science+Business Media, LLC part of Springer Nature.

The registered company address is: 233 Spring Street, New York, NY 10013, U.S.A.

Preface

Metabolomics is the new biochemistry. It reinvigorates the old discipline by new data at a large scale: simultaneous measurement of thousands of chemicals in biological samples. Many of these chemicals are beyond the known metabolic intermediates. This new information fills an important gap between the interactions of genome and environment, thus conferring enormous potential for improving human health. The metabolomics data also overlap significantly with the exposome, which aims to quantify all environmental exposures. The explosive growth of metabolomics creates a large gap in training on metabolomics data analysis. This book shall provide a comprehensive guide to scientists, engineers, and students that employ metabolomics in their work, with an emphasis on the understanding and interpretation of the data.

The book is organized as follows. Chapter).

While it is not possible to cover all the databases and software tools, we aim to have representations of each major topic and give readers a foundation to work in this field. It is critical to note that the scientific landscape keeps evolving and tools keep changing. Therefore, it is more important to understand the rationale and principles than to replicate the protocols. This book is supplemented by example data and code at GitHub ( https://metabolomics-data.github.io ), which can be continuously updated by the community.

I would like to express my gratitude to the metabolomics group at Emory University, especially Dean Jones, Tianwei Yu, Young-Mi Go, Youngja Park, Karan Uppal, Douglas Walker, and Gary Miller. Their intellectual input and friendship made my scientific journey truly rewarding.

Shuzhao Li
Atlanta, GA, USA
Contents
Stephen Barnes
Xavier Domingo-Almenara and Gary Siuzdak
Xiuxia Du , Aleksandr Smirnov , Tom Pluskal , Wei Jia and Susan Sumner
Marc Rurik , Oliver Alka , Fabian Aicheler and Oliver Kohlbacher
Wimal Pathmasiri , Kristine Kay , Susan McRitchie and Susan Sumner
Stephen F. Previs and Daniel P. Downes
Jennifer E. Kyle
Zhangtao Yi and Zheng-Jiang Zhu
J. Rafael Montenegro-Burke , Carlos Guijas and Gary Siuzdak
David S. Wishart
Marcus Ludwig , Markus Fleischauer , Kai Dhrkop , Martin A. Hoffmann and Sebastian Bcker
Thomas Naake , Emmanuel Gaquerel and Alisdair R. Fernie
Vanessa V. Phelan
W. Stephen Pittard , Cecilia Keeko Villaveces and Shuzhao Li
W. Stephen Pittard and Shuzhao Li
Tusharkanti Ghosh , Weiming Zhang , Debashis Ghosh and Katerina Kechris
Jasmine Chong and Jianguo Xia
Jake P. N. Hattwell , Janna Hastings , Olivia Casanueva , Horst Joachim Schirra and Michael Witting
Alla Karnovsky and Shuzhao Li
Casey M. Rebholz and Eugene P. Rhee
Anubhav Srivastava and Darren J. Creek
Yuping Cai , Ana K Rosen Vollmar and Caroline Helen Johnson
Guangyan Zhou , Shuzhao Li and Jianguo Xia
Contributors
Fabian Aicheler
Applied Bioinformatics Group, University of Tbingen, Tbingen, Germany
Oliver Alka
Applied Bioinformatics Group, University of Tbingen, Tbingen, Germany
Stephen Barnes
Department of Pharmacology & Toxicology and Targeted Metabolomics and Proteomics Laboratory, University of Alabama at Birmingham, Birmingham, AL, USA
Sebastian Bcker
Chair for Bioinformatics, Friedrich-Schiller University, Jena, Germany
Yuping Cai
Department of Environmental Health Sciences, Yale School of Public Health, New Haven, CT, USA
Olivia Casanueva
Department of Epigenetics, Babraham Institute, Cambridge, UK
Jasmine Chong
Institute of Parasitology, McGill University, Montreal, QC, Canada
Darren J. Creek
Drug Delivery, Disposition and Dynamics, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, Australia
Xavier Domingo-Almenara
Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA
Daniel P. Downes
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