Speaker: Xiaoyu Yang, National Institute of Standards and Technology

Topic: Searching a Comprehensive High Resolution Tandem Mass Spectral Library for Accurate Metabolite Identification

Date: Monday, November 18th, 2019

Time: 6:15 pm Dinner, 7:15 pm Presentation

Location: Shimadzu Scientific Instruments, Inc. Training Center 7100 Riverwood Drive, Columbia, MD 21046 (Directions)

Dinner: Please RSVP to Meghan Burke (meghan.burke@nist.gov) by Friday, November 15th if you will be attending the dinner.

Abstract: Identifying metabolites from millions of electrospray-generated tandem mass spectra is highly challenging, especially in view of the complex chemistry occurring in the electrospray process. We are working to assist in the identification process through the development of a comprehensive reference tandem mass spectral library. We will describe our two part approach. First, we are rapidly building a fully annotated library of all major ions generated in the electrospray process for compounds of analytical interest. Second, we are extending search algorithms to identify compounds not present in the library, but which have similar fragmentation mechanisms. We will describe our latest developments in these areas, with a focus on human metabolite identification.