Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Speed Improvement of an FTICR Mass Spectra Analysis Program by Simple Modifications

  • Jeon, Sang-Hyun (Department of Computer Science and Engineering (200811037), Sogang University) ;
  • Chang, Hyeong-Soo (Department of Computer Science and Engineering (200811037), Sogang University) ;
  • Hur, Man-Hoi (Korea Basic Science Institute) ;
  • Kwon, Kyung-Hoon (Korea Basic Science Institute) ;
  • Kim, Hyun-Sik (Korea Basic Science Institute) ;
  • Yoo, Jong-Shin (Korea Basic Science Institute) ;
  • Kim, Sung-Hwan (Department of Chemistry, Kyungpook National University) ;
  • Park, Soo-Jin (Department of Chemistry and Interdisciplinary Program of Integrated Biotechnology, Sogang University) ;
  • Oh, Han-Bin (Department of Chemistry and Interdisciplinary Program of Integrated Biotechnology, Sogang University)
  • Published : 2009.09.20
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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).

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References

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