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CENAPT Metabolomic Workshop at ICSB 2018

Practical Implementation of Metabolomics for the Study of Botanicals

Check the workshop material, notably Dr. Kellogg’s presentation, at the end of the page!

This webpage contains all the information, future presentations and other useful materials pertaining to the Metabolomics workshop organized at the International Conference on the Sciences of Botanicals ICSB 2018 in Oxford, Mississippi in collaboration with the ICSB organizing team, organized and moderated by Dr. Charlotte Simmler from the CENAPT team. Our invited speakers are specialists in metabolomics for the study of botanicals: Dr. Paula N. Brown from the British Columbia Institute of Technology, and Dr. Joshua J. Kellogg from Nadja Cech’s team at the University of North Carolina at Greensboro. This workshop will present the fundamental steps of metabolomic workflows related to botanical analysis: from the definition of the study objectives, to sample preparation, data acquisition and processing - what should be done and why. Hence, practical workflows emphasizing the different tools, techniques, and software utilized to achieve the desired goals will be presented. This workshop will also cover the multiple applications of metabolomics towards a more holistic global analysis of botanicals, their chemistry, and biological properties.

Workshop Part 1

Dr. Paula N Brown

Canada Research Chair, Phytoanalytics
Adjunct Professor, Department of Chemistry, University of British Columbia
Adjunct Professor, Gosling Research Institute for Plant Preservation, University of Guelph
Director of Applied Research, BC Institute of Technology (BCIT) Burnaby, British Columbia, Canada
Paula_Brown@bcit.ca Tel: 604.412.7484


Paula has supported the natural health & food product industry for close to two decades by conducting applied research at BCIT on product quality, safety and efficacy. Supported by grant funding and Industry contracts BCIT has engaged in projects focused on health policy, regulatory affairs, product formulation, botanical authentication, analytical method development and validation, chemometrics and therapeutic monitoring for preclinical and clinical studies. Dr. Brown was appointed Fellow of the AOAC in 2009 after serving 5 years as General Referee and 6 years on the Dietary Supplement Task Force. She has served on 14 AOAC Expert Review Panels, directed 4 collaborative studies on botanicals, published numerous validation studies, and taught method development and validation workshops for Health Canada, the American Society for Pharmacognosy, the United States Pharmacopoeia, and the NHP Research Society of Canada. In 2009, she was appointed to the American Botanical Council Advisory Committee, the inaugural Natural Health Products Program Advisory Committee for Health Canada, and became Chair of NSF’s Joint Committee for Dietary Supplements. In 2017, she joined the USP Expert Committee for Botanical Dietary Supplements and Traditional Medicines and the American Herbal Pharmacopeia Advisory Board. She is currently the President of the NHP Research Society of Canada, Dietary Supplement and Traditional Medicine Section Editor for Journal of the AOAC International, and holds the Canada Research Chair for Phytoanalytics.


Metabolomics Analysis as a Tool for Understanding Plant Secondary Metabolite Production and Improved Quality of Botanical-Based Products.** In response to their environment, plants produce a phytochemical arsenal in order to communicate and to withstand abiotic and biotic pressures. The average plant tissue contains upwards of 30,000 phytochemicals, consequently the vast majority of approaches used to study plant chemistry are reductionist, only targeting specific classes of compounds, often are selected for ease of detection or isolation. Metabolomics is the qualitative and quantitative analysis of all metabolites present in a biological sample. By providing researchers with a phytochemical snapshot of all existing metabolites present in a sample, metabolomics has allowed researchers to study plant primary and secondary metabolism in ways that were never done before. A standard metabolomics data set contains vast amounts of information and key factors in using the data effectively are experimental design, availability of reference materials, sample preparation and selection of statistical analyses performed. This presentation will discuss and demonstrate some of the recent tools developed for analysis and interpretation of plant metabolite data for authentication of botanicals, improving the safety and efficacy of products and discovery of new metabolites and pathways. Collectively, metabolomic tools represent an entirely new approach to both quality control and phytochemical discovery.☝︎

See also: Applied Research at BCIT and Phytoanalytics Laboratory

Workshop Part 2

Dr. Joshua J Kellogg

Postdoctoral Research Fellow
Dept. of Chemistry and Biochemistry University of North Carolina Greensboro https://www.uncg.edu/che/ jjkellog@uncg.edu


Joshua is passionate about the unique realm of natural products, medicinal plants, and botanical dietary supplements, especially its interdisciplinary essence, at the interface of botany, agriculture, chemistry, and medicine. Josh received his doctorate from North Carolina State University under the mentorship of Dr. Mary Ann Lila. His dissertation research focused on the phytochemistry of ethnobotanically-relevant Alaskan seaweed and wild berries, and their ability to mitigate hyperglycemia and inflammation. He is currently a postdoctoral research fellow at the University of North Carolina at Greensboro in Dr. Nadja Cech’s research group. Josh has worked in translating analytical metabolomic methods to the natural products and dietary supplements realm. He has developed biochemometric workflows to identify bioactive metabolites from complex mixtures, and has also worked in establishing and improving the analytical capacity of metabolomics analyses.

Presentation: Approaches to Evaluate Botanicals via Mass Spectrometry Metabolomics.

Kellogg, JJ1, Wallace, ED1, Kvalheim, OM2, Paine, MF3, Oberlies, NH1, Cech, NB1
1University of North Carolina at Greensboro, Department of Chemistry & Biochemistry, Greensboro NC, 2University of Bergen, Department of Chemistry, Bergen, Norway, 3Washington State University, College of Pharmacy, Department of Pharmaceutical Sciences, Spokane, WA

The number of Americans utilizing dietary supplements has risen to well over 50% of the population, with sales nearly tripling during the 20 years since passage of the Dietary Supplement Health and Education Act. In many cases, these dietary supplements are prepared from botanical sources in the form of extracts, teas, capsules, or tinctures. Investigators involved in studies of botanical dietary supplements face a unique set of challenges as they are typically complex mixtures, for which the identities and quantities of components present may not be fully known, and the composition of which can vary greatly depending on the method of preparation or source material used. Two common designs for studies of botanicals investigate comparisons amongst multiple samples or seek to identify bioactive principles from a complex matrix. Our work has focused on the development of mass spectrometry-based metabolomic approaches for analysis of complex mixtures. Herein, we present a series of methods for botanical natural product analysis: defining the scope of the study and ensuring beforehand that the hypotheses are clearly defined; obtaining study materials, whether via collection, purchase, or contract manufacture; authentication of the material by a relevant methodology; sample preparation prior to instrumental analysis; analytical methodologies available for metabolomics; data processing and integration, statistical analysis; and quantitation and biomarker identification. These analytical approaches are appropriate for both comparison studies as well as a biochemometric workflow to investigate potential bioactive principles. As part of this workshop, we will discuss the practical application of these methods, as well as potential pitfalls, challenges, and issues for consideration, and provide suggestions for addressing them.


The authors would like to acknowledge Dr. Daniel Todd, director of the Triad Mass Spectrometry Facility at UNCG, for his expertise in mass spectrometry analysis. Research reported in this work was supported in part by NCCIH/NIH awards U54 AT008909 (NaPDI, Center of Excellence for Natural Product Drug Interaction Research) and 1R01 AT006860.☝︎

See also Cech Research Group

Workshop Materials

Here is the really clear and helpful presentation from Dr. Joshua Kellogg

Also to help you with MZMine… Dr. Kellogg prepared a nice workflow, here below: