期刊
JOURNAL OF PROTEOME RESEARCH
卷 18, 期 9, 页码 3268-3281出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jproteome.9b00216
关键词
metabolomics; glycomics; mass spectrometry; small molecules; de novo sequencing; proteomics; subgraph isomorphism; locality sensitive hashing; algorithm; Gibbs sampler
资金
- National Institute of General Medical Sciences of the National Institutes of Health [P20GM103546]
- National Science Foundation [1845465]
- Direct For Biological Sciences
- Div Of Biological Infrastructure [1845465] Funding Source: National Science Foundation
In the metabolomics, glycomics, and mass spectrometry of structured small molecules, the combinatoric nature of the problem renders a database impossibly large, and thus de novo analysis is necessary. De novo analysis requires an alphabet of mass difference values used to link peaks in fragmentation spectra when they are different by a mass in the alphabet divided by a charge. Often, this alphabet is not known, prohibiting de novo analysis. A method is proposed that, given fragmentation mass spectra, identifies an alphabet of m/z differences that can build large connected graphs from many intense peaks in each spectrum from a collection. We then introduce a novel approach to efficiently find recurring substructures in the de novo graph results.
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