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A fast algorithm and software for analysis of FT-ICR data.
- Source :
-
Journal of Mathematical Chemistry . Aug2010, Vol. 48 Issue 2, p381-394. 14p. 1 Color Photograph, 1 Chart, 5 Graphs. - Publication Year :
- 2010
-
Abstract
- In this paper, 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 to our approach, 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 object-oriented implementation of our algorithm in a general-purpose, user-friendly, interactive, and easily extensible software tool PG C ompound M atch F inder. 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02599791
- Volume :
- 48
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Journal of Mathematical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 52020987
- Full Text :
- https://doi.org/10.1007/s10910-010-9679-1