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Speed Improvement of an FTICR Mass Spectra Analysis Program by Simple Modifications
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  • Speed Improvement of an FTICR Mass Spectra Analysis Program by Simple Modifications
  • Speed Improvement of an FTICR Mass Spectra Analysis Program by Simple Modifications
저자명
Jeon. Sang-Hyun,Chang. Hyeong-Soo,Hur. Man-Hoi,Kwon. Kyung-Hoon,Kim. Hyun-Sik,Yoo. Jong-Shin,Kim. Sung-Hwan,Park. Soo-Jin,Oh. Ha
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2009년|30권 9호|pp.2061-2065 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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).