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501 Chemistry Seminar: “Data Processing and Compound Identification in Untargeted Metabolomics and Exposome Research”

Thursday, 19 October, 2017

UT Host:   Dr. Shawn Campagna, Associate Head & Chemistry Professor

Speaker:  Dr. Oliver Fiehn, University of California, Davis

Director of the National Institute of Health West Coast Metabolomics Center, Molecular & Cellular Biology & Genome Center

Title: “Data Processing and Compound Identification in Untargeted Metabolomics and Exposome Research”

Abstract: Our center has developed software for untargeted metabolomics, most importantly by developing and releasing MS-DIAL for untargeted data processing of LC-MS/MS and GC-MS data, and finally MS-FINDER for computationally identifying novel compounds. Next, we have continued to develop resources for compound identification from libraries, starting with the Fiehnlib GC-MS libraries, contributing to Agilent’s Metlin libraries and releasing over 200,000 predicted mass spectra of complex lipids in LipidBlast, with FAHFA and glucuronyl-lipid extensions. These libraries have now been combined in the MassBank of North America as free resource with mass spectra for more than 75,000 authentic compounds. By April 2017 we will have released BinVestigate, an online tool to query our in-house repository of metabolomics results from more than 90,000 samples of 1,900 studies that we conducted in the past 10 years, as well as an updated version of the MS-DIAL 2.0 software that will not only use LC-MS but also low- and high resolution GC-MS data.

Next, we focused on identification of unknown compounds, the ‘holy grail’ in untargeted metabolomics.  By April 2017 we will have released MS-FINDER 2.0, and we will showcase examples on compound identifications, as well as testing this software in a standardized manner against CFM-ID, Magma+ and the updated MetFrag software using 520 MS/MS spectra given by the {CASMI} contest on in-silico methods.

Biography: Professor Oliver Fiehn has pioneered developments and applications in metabolomics with over 220 publications to date, starting in 1998 as postdoctoral scholar and from 2000 onwards as group leader at the Max-Planck Institute for Molecular Plant Physiology in Potsdam, Germany. Since 2004 he is Professor at the UC Davis Genome Center, overseeing his research laboratory and the satellite core service laboratory in metabolomics research. Since 2012, he is Director of the NIH West Coast Metabolomics Center, supervising 35 staff operating 15 mass spectrometers and coordinating activities with four UC Davis satellite labs, including efforts for combined interpretation of genomics and metabolomics data.


The West Coast Metabolomics Center provides the most extensive and most in-depth analysis of metabolites available today, using a range of validated protocols for fee-for-service projects and scientific collaborations. Professor Fiehn specifically aims at integrating new approaches or technologies, including pathway-based mapping and statistical and data processing tasks. The Center engages with users and collaborators in study designs and scientific interpretation. Professor Fiehn specifically focuses on lipids and primary metabolism in cancer, cardiovascular diseases, diabetes and nutrition. He has chaired efforts in standardizing metabolomic reports and establishing metabolomic databases and libraries, for example the MassBank of North America that hosts over 200,000 public metabolite mass spectra. He served on the Board of Directors of the Metabolomics Society from 2005-2010 and 2012-2015, organizing a range of workshops and conferences, including the 2015 Metabolomics Society international conference in San Francisco that reached a record of over 1,000 participants




Visit for the 2017 Fall Chemistry Schedule.


Web Cast: The seminars are not web cast.




Buehler Hall
Room 555
1420 Circle Drive
Knoxville, TN 37996

Event Contact

Pam Roach

Phone: 974-3260

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