Anal Bioanal Chem (2013) 405:5003–5004 DOI 10.1007/s00216-013-6939-5

EDITORIAL

Metabolomics and metabolite profiling

Rainer Schuhmacher & Rudolf Krska & Wolfram Weckwerth & Royston Goodacre

Published online: 17 April 2013 # Springer-Verlag Berlin Heidelberg 2013

During the last 15 years, has emerged as the activities in metabolomics and metabolite profiling. The latest of the so-called “omics” research fields. It deals with the articles presented elegantly illustrate that the general analytical characterization of the , i.e. the low concept of metabolomics and metabolite profiling has molecular weight metabolite complement of the biological matured significantly during the last decade and that this system under investigation. A wide range of biological sys- recent “-omics” toolbox is widely applied in many scientific tems have benefited from metabolomics studies, from rela- disciplines, such as diagnostics of human diseases, bio- tively simple microbes to plants and complex multiorganism marker discovery, nutrition, food safety, plant science systems such as mammals. The general goal of most and microbiology. metabolomics studies is to generate a snapshot of the meta- Most state-of-the-art metabolomics studies use liquid chro- bolic state of a biological sample and to characterize the matography (LC) or gas chromatography (GC) coupled with changes in the abundances of the measured metabolites aris- mass spectrometry (MS) for metabolite profiling, whereas ing from natural fluctuations or external, experimental biotic direct infusion MS, NMR spectroscopy and IR spectroscopy or abiotic perturbations. are applied for metabolite fingerprinting without prior separa- The topical collection in this issue of Analytical and tion of the sample constituents. Other techniques such as LC Bioanalytical Chemistry provides a glimpse of the current with UV detection can be used to complement these tech- niques, as successfully illustrated by the contribution on ca- rotenoid profiling of this issue. Moreover, the huge chemical Published in the topical collection Metabolomics and Metabolite diversity of substances contained in biological samples affords Profiling with guest editors Rainer Schuhmacher, Rudolf Krska, multiple analytical platforms in order to cover a wide range of Roy Goodacre, and Wolfram Weckwerth. : metabolites. When more than one analytical method is ap- R. Schuhmacher (*) R. Krska plied, the data, which are derived from the metabolomics Department for Agrobiotechnology (IFA-Tulln), platforms, have to be integrated. In the present collection this Center for Analytical Chemistry, University of Natural Resources and Life Sciences, Vienna (BOKU), Konrad-Lorenz-Strasse 20, topic has been addressed in the area of food safety with an 3430 Tulln, Austria untargeted GC–MS-based study using two different methods e-mail: [email protected] for the profiling of both volatiles and polar small metabolites for the detection of meat spoilage. W. Weckwerth Department Molecular Systems Biology, Faculty of Life Sciences, Independent of the analytical technique employed, two University of Vienna, Althanstrasse 14, complementary approaches are widely used in current 1090 Vienna, Austria metabolomics: targeted and untargeted analyses. In the targeted approach a set of predefined known substances is R. Goodacre School of Chemistry, Manchester Institute of Biotechnology, monitored, which usually allows absolute quantification and , Manchester M1 7DN, UK definite identification when limited to metabolites available 5004 R. Schuhmacher et al. as authentic reference standards. In contrast, untargeted Rudolf Krska profiling methods try to find analytical features of all is Professor of (Bio-)analytics and Organic Trace Analysis and is detectable compounds and therefore show the potential head of the Department for of probing the entire metabolic space, including sub- Agrobiotechnology (IFA-Tulln) stances which are currently unknown (or at least unidentified) at the University of Natural Re- at the time of measurement. Thus, untargeted approaches are sources and Life Sciences, Vienna (BOKU). In 2009–2010 he suitable for detecting changes in unexpected parts of the worked for 1 year as A/Chief of metabolome and frequently lead to new scientific hypotheses. Health Canada’s Food Research Especially in untargeted approaches, effective automated Division in Ottawa. He is an ex- data processing, accurate quantification and reliable pert in food analysis by chromato- graphic and mass spectrometric annotation/identification of metabolites still pose major techniques. In the last few years challenges in metabolomics. In this context, stable-isotope- his research focus has been on assisted profiling approaches offer great potential to tackle metabolomics and metabolite pro- – these challenges in the future. These highly interesting topics filing to study plant fungi interactions, an area which has been funded by the Austrian Science Fund within a Special Research Programme. in the area of metabolomics have been addressed by several He has received six scientific awards and is the author or coauthor of articles in this issue. more than 180 publications. Moreover, the development and application of appropriate quality control measures, including quality control data processing algorithms, method validation and estimation of measurement uncertainty, are more and more being Wolfram Weckwerth recognized as being crucial prerequisites for obtaining is Professor and Chair of the De- comparable results over longer time periods, across different partment of Molecular Systems sample batches and biological experiments or between Biology at the University of Vienna (Austria). Prior to this, different laboratories. he was at the Max Planck Institute Thanks to the contributors, to whom we wish to express of Molecular Plant Physiology in our great gratitude, this collection of articles is a timely Potsdam (Germany), where he reflection of significant current research in the area of established metabolomic methods and integrated proteomic and metabolomics, including metabolite profiling and metabo- metabolic modelling approaches lite fingerprinting. We are also very thankful to the re- into a systems biology framework. viewers for their thorough and on-time reviews of the He became the head of a research papers and to the editorial team of Analytical and laboratory in the German FORSYS systems biology initiative before Bioanalytical Chemistry for their highly professional and founding the Department of great cooperation. We hope you enjoy this special issue on Molecular Systems Biology at the University of Vienna in 2008. metabolomics and metabolite profiling.

Rainer Schuhmacher Royston Goodacre is Associate Professor in the Depart- is currently Professor of Biologi- ment for Agrobiotechnology (IFA- cal Chemistry at the University of Tulln) of the University of Natural Re- Manchester (UK). His group’s sources and Life Sciences, Vienna main areas of research (http:// (BOKU). He currently heads the www.biospec.net/) are broadly Metabolomics and Bioactive Com- within analytical biotechnology, pounds working group at BOKU, metabolomics and systems biolo- IFA-Tulln,andinthelastfew gy. His expertise involves MS, years he has shifted his research Fourier transform IR spectrosco- focus towards LC–MS- and GC– py and Raman spectroscopy, as MS-based metabolomics of mi- well as advanced , crobes and plants. In 2012 he re- machine learning and evolution- ceived the Fritz Feigl Award of ary computational methods. He is the Austrian Society of Analytical Editor-in-Chief of the journal Chemistry and he is the author or Metabolomics, a founding director of the Metabolomics Society and coauthor of more than 80 publications. one of the directors of the Metabolic Profiling Forum.