Home > Science Seminar > Chemical Fingerprinting
The Science Seminar Series: August 30, 2007 4pm
A Fast Algorithm and Software for Chemical Fingerprinting
David R. Gibson and Hari Pulapaka
Department of Math and CS
Valdosta State UniversityPowell Hall
Time: 4:00 - 5:00pm
Abstract
A Fast Algorithm and Software for Chemical Fingerprinting
In this talk, we present and analyze a fast algorithm that determines the possible molecular formulae corresponding to the resolved peaks in the spectral data obtained from a mass analyzer like an FT-ICR-MS. In contrast, most known algorithms and software that attempt to solve this important problem are brute-force in nature and consequently, highly prone to combinatorial explosion when dealing with the volume of real data. We also present an implementation of our algorithm in a general-purpose, user-friendly, interactive, and easily extensible software tool PG Compound Match Finder. A run-time performance analysis of our software shows that even when dealing with several billion theoretical possibilities matched against tens of thousands of resolved peaks, a complete analysis using today's standard desktop machines can take only a few minutes.