February 2008 Meeting

Identifying unknown compounds for metabonomics studies using chemical databases.

The February 2008 CSSC meeting will be held at the 95 Gathering Place in Wallingford, CT.  The meeting will feature a technical presentation by Dr.David F. Grant of University of Connecticut, as well as dinner.  The cost of the meeting is $30 ($15 Students and Emeritus) and is to be paid at the event.

The registration deadline is February 6th.

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Abstract:  

Despite recent advances in analytical chemistry the structural identification of organic compounds in complex biofluids remains a significant analytical challenge.  This problem severely limits the envisioned use of metabonomics.  Here we test the hypothesis that unknown chemical structures can be determined by matching their experimental collision induced dissociation (CID) fragmentation spectra with computational fragmentation spectra of compounds retrieved from chemical databases. The monoisotopic molecular weights of 102 surrogate test compounds were used to download 102 bins from the PubChem database. On average, each bin contained the corresponding test compound plus 272 other candidate compounds. Commercially available software was used to generate fragmentation spectra for all compounds in each of the 102 bins. Experimental CID fragmentation spectra for each of the 102 test compounds were then compared to computational fragmentation spectra in order to rank candidate compounds based on the number of fragment matches. This method returned the test compound within the top 20 candidate compounds for 87 bins of the 102 bins. In addition, the correct elemental formula was ranked first for 98 of the 102 bins. Thus, matching experimental with computational fragmentation spectra provides a novel approach for querying chemical databases for structural information.

Biography:
  Dr. David F. Grant is an Associate Professor of Toxicology, Co-Head, Mass Spectrometry Facility, University of Connecticut

David F. Grant received his PhD from Michigan State University in 1987. He then did a post-doctoral fellowship in molecular toxicology at the University of California, Davis with Dr. Bruce Hammock. He was an Assistant Professor at the University of Arkansas for Medical Sciences in the School of Medicine from 1995 until 2001. He then moved to the University of Connecticut, where he is currently an Associate Professor of Toxicology in the Department of Pharmaceutical Sciences. He is also Co-Head of the Mass spectrometry facility at the University of Connecticut. He currently directs research in two major areas.  The first is funded by the National Institutes of Health and involves research on human soluble epoxide hydrolase. The goal of this research is to determine the role of soluble epoxide hydrolase in human health. His second major area of research and the focus of his talk is on developing analytical and computational tools for metabonomics research. This work makes use of statistics, bioinformatics and analytical mass spectrometry to quantify and identify endogenous human metabolites.

95 Gathering Place
865 North Colony Road
Wallingford, CT 06492
(203) 265-1552

Last Updated:  01/15/2008 08:51 PM