Take a sneak peek at the new NIST.gov and let us know what you think!
(Please note: some content may not be complete on the beta site.).

View the beta site
NIST logo

Bookmark and Share

Fragmentation Pathways in Peptide Mass Spectrometry

Karl K. Irikura       Research Opportunity Number 50.63.21.B6251

Tandem mass spectrometry is a crucial technology in proteomics. Despite rapid technological advances, the underlying chemical reaction mechanisms remain poorly understood. The practical consequence is that about half the ion signal typically cannot be interpreted and is discarded. We are using quantum chemistry to explain known trends in peptide fragmentation patterns and to predict reaction mechanisms. The goal is to understand the chemistry of peptide ions well enough to provide new rules that will be technologically useful. Our work benefits from the availability of major computing hardware, specialized reactivity-searching software, and the experimental and data resources of the NIST Mass Spectrometry Data Center.