JSM 2005 - Toronto

Abstract #304349

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Legend: = Applied Session, = Theme Session, = Presenter
Activity Number: 134
Type: Contributed
Date/Time: Monday, August 8, 2005 : 10:30 AM to 12:20 PM
Sponsor: Biometrics Section
Abstract - #304349
Title: Simultaneous Calibration and Peak-picking Algorithm for LC-ESI-FT-ICR Mass Spectrometry Data
Author(s): Jeanette Eckel-Passow*+ and Terry M. Therneau and Ann Oberg and David Muddiman and Christopher Mason
Companies: Mayo Clinic and Mayo Clinic and Mayo Clinic and Mayo Clinic and Mayo Clinic
Address: 200 First St SW, Rochester, MN, 55905,
Keywords: Proteomics ; Mass Spectrometry ; Calibration ; Peak Picking
Abstract:

Liquid chromatography electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (LC-ESI-FT-ICR-MS) is a potentially superior biomarker discovery platform because it offers high mass accuracy and mass precision as well as high resolving power over a broad mass-to-charge (m/z) range. As a result of the high resolving power in combination with the electrospray process, multiple charge states of the same molecular specie are inherent and easily identified in each spectrum. Utilizing information both within and across charge states, calibration without internal or external calibrants is achievable. A simultaneous calibration and peak-picking algorithm is presented that exploits peak-spacing information within an isotopic cluster of charge z0 and frequency shifts across isotopic clusters that represent the same molecular specie but differ in charge states by h, where h is an integer. The algorithm is performed entirely in the frequency domain, where both peak shape and peak width are known, thus requiring fewer and more stable parameters in comparison to algorithms performed in the m/z domain.


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Revised March 2005