ITLApplied  Computational Mathematics Division
ACMD Seminar Series
Attractive Image NIST

How We Handle Mass Spectra

Stephen Stein
Chemical Science and Technology Laboratory, Physical and Chemical Properties Division

Tuesday, October 26, 2004 15:00-16:00,
NIST North (820), Room 145
Tuesday, October 26, 2004 13:00-14:00,
Room 4550

Abstract: The NIST Mass Spectrometry Data Center is responsible for maintaining a comprehensive reference collection of mass spectral data. This data is simple in structure, with each spectrum represented as a bar graph that shows relative abundances of charged fragments formed by decomposition of a known charged precursor molecule. Structures of precursors are held in the form of "connection tables," which simply list the connections between the atoms. These mass spectra are often used as molecular "fingerprints." In this seminar I will discuss various methods for processing mass spectral and chemical structural data that we have developed for both quality control and applications. This will include examining variability of spectra, spectrum/structure relations, spectral uniqueness, and matching and extraction of spectra from chemical "noise."

Speaker Bio: Stephen Stein received his PhD in Physical Chemistry from the University of Washington in 1974 in the area of gas phase kinetics. After holding positions at both SRI International and West Virginia University, he joined NIST in 1980 where his work includes computer applications of chemical reference data and the development of algorithms and software for evaluating data and extracting chemical information from the NIST/EPA/NIH Mass Spectral Library. Stephen is a NIST Fellow, has received the Department of Commerce Gold Medal, has published over 75 research papers, and has received several awards from the American Chemical Society.

Presentation Slides: PDF

Contact: P. M. Ketcham

Note: Visitors from outside NIST must contact Robin Bickel; (301) 975-3668; at least 24 hours in advance.

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