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학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2019.9
- 수록면
- 93 - 101 (9page)
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초록· 키워드
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Algorithms and software for predicting tandem mass spectra have been developed in recent years. In this work, we explore how distinct in silico MS2 spectra are predicted for isomers, i.e. compounds having the same formula and similar molecular structures, to differentiate between them. We used the CFM-ID 2.0/3.0 predictor with regard to (a) test compounds, whose experimental mass spectra had been randomly sampled from the MassBank of North America (MoNA) collection, and to (b) the most widespread isomers of test compounds searched in the PubChem database. In the first validation test, in silico mass spectra constitute a reference library, and library searches are performed for test experimental spectra of “unknowns”. The searches led to the true positive rate (TPR) of (46-48 ± 10)%. In the second test, in silico and experimental spectra were interchanged and this resulted in a TPR of (58 ± 10)%. There were no significant differences between results obtained with different metrics of spectral similarity and predictor versions. In a comparison of test compounds vs. their isomers, a statistically significant correlation between mass spectral data and structural features was observed. The TPR values obtained should be regarded as reasonable results for predicting tandem mass spectra of related chemical structures.
목차
Abstract
Introduction
Methods
Results and Discussion
Conclusion
References
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