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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 9
BKCSDE 30(9)
September 20, 2009

Title	Speed Improvement of an FTICR Mass Spectra Analysis Program by Simple Modifications
Author	Sang Hyun Jeon, Hyeong Soo Chang, Manhoi Hur, Kyung Hoon Kwon, Hyun Sik Kim, Jong Shin Yoo, Sunghwan Kim, Soojin Park, Han Bin Oh*
Keywords	THRASH, FTICR mass spectrum, Code modifications, Spectral analysis
Abstract	Two simple algorithm modifications are made to the THRASH data retrieval program with the aim of improving analysis speed for complex Fourier transform ion cyclotron resonance (FTICR) mass spectra. Instead of calculating the least-squares fit for every charge state in the backup charge state determination algorithm, only some charge states are pre-selected based on the plausibility values obtained from the FT/Patterson analysis. Second, a modification is made to skip figure-of-merit (FOM) calculations in the central m/z region between two neighboring peaks in isotopic cluster distributions, in which signal intensities are negligible. These combined modifications result in a significant improvement in the analysis speed, which reduces analysis time as much as 50% for ubiquitin (8.6 kDa, 76 amino acids) FTICR MS and MS/MS spectra at the reliability (RL) value = 0.90 and five pre-selected charge states with minimal decreases in data analysis quality (Table 3).
Page	2061 - 2065
Full Text	PDF

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