- 著者
- Fumio Matsuda Shuka Komori Yuki Yamada Daiki Hara Nobuyuki Okahashi
- 出版者
- The Mass Spectrometry Society of Japan
- 雑誌
- Mass Spectrometry (ISSN:2187137X)
- 巻号頁・発行日
- pp.A0106, (Released:2022-11-05)
- 参考文献数
- 44
- 被引用文献数
- 1
In metabolomics studies using high-resolution mass spectrometry (MS), a set of product ion spectra is comprehensively acquired from observed ions using the data-dependent acquisition (DDA) mode of various tandem MS. However, especially for low-intensity signals, it is sometimes difficult to distinguish artifact signals from true fragment ions derived from a precursor ion. Inadequate precision in the measured m/z value is also one of the bottlenecks to narrowing down the candidate compositional formula. In this study, we report that averaging multiple product ion spectra can improve m/z precision as well as the reliability of fragment ions that are observed in such spectra. A graph-based method was applied to cluster a set of similar spectra from multiple DDA data files resulting in creating an averaged product-ion spectrum. The error levels for the m/z values declined following the central limit theorem, which allowed us to reduce the number of candidate compositional formulas. The improved reliability and precision of the averaged spectra will contribute to a more efficient annotation of product ion spectral data.
- 著者
- Fumio Matsuda Shuka Komori Yuki Yamada Daiki Hara Nobuyuki Okahashi
- 出版者
- The Mass Spectrometry Society of Japan
- 雑誌
- Mass Spectrometry (ISSN:2187137X)
- 巻号頁・発行日
- vol.11, no.1, pp.A0106, 2022-12-15 (Released:2022-12-15)
- 参考文献数
- 44
- 被引用文献数
- 1
In metabolomics studies using high-resolution mass spectrometry (MS), a set of product ion spectra is comprehensively acquired from observed ions using the data-dependent acquisition (DDA) mode of various tandem MS. However, especially for low-intensity signals, it is sometimes difficult to distinguish artifact signals from true fragment ions derived from a precursor ion. Inadequate precision in the measured m/z value is also one of the bottlenecks to narrowing down the candidate compositional formula. In this study, we report that averaging multiple product ion spectra can improve m/z precision as well as the reliability of fragment ions that are observed in such spectra. A graph-based method was applied to cluster a set of similar spectra from multiple DDA data files resulting in creating an averaged product-ion spectrum. The error levels for the m/z values declined following the central limit theorem, which allowed us to reduce the number of candidate compositional formulas. The improved reliability and precision of the averaged spectra will contribute to a more efficient annotation of product ion spectral data.