동위원소에 의한 펩타이드 질량분포의 근사 계산방법과 펩타이드 중수소치환에의 적용

초록

Mass spectrometry-based proteomics involves analyzing mass spectra of peptides resultant from protein digestion. A mass spectrum is a record of peaks, each of which is signal intensity at a mass-to-charge ratio of a peptide. In a mass spectrum, a peptide is not represented as a single peak but consists of an isotopic cluster of peaks due to isotopes existing in nature. Thus, to determine the exact mass of a peptide, analyzing its isotopic distribution is the first step in data processing, but calculating an exact isotopic distribution requires a large amount of computation. In this work, we introduce an approximation method to reduce the computational complexity and show that it significantly improved the speed of the calculation with little loss in accuracy. Finally, we have shown this approximation algorithm can be applied to validating that analysis results of mass spectrometry data from hydrogen-deuterium exchange (HDX) experiments.

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