期刊
METABOLOMICS
卷 16, 期 9, 页码 -出版社
SPRINGER
DOI: 10.1007/s11306-020-01717-8
关键词
Metabolomics; R; Direct infusion; Annotation; Mass spectrometry; Statistics; Machine learning
资金
- Dutch Technology Foundation STW, which is the Applied Science Division of NWO
- DSM Nutritional Products
- Dutch Organization for Scientific Research (Nederlandse Organisatie voor Wetenschappelijk Onderzoek, NWO) [639.072.715]
- Technology Programme of the Ministry of Economic Affairs
Direct infusion untargeted mass spectrometry-based metabolomics allows for rapid insight into a sample's metabolic activity. However, analysis is often complicated by the large array of detected m/z values and the difficulty to prioritize important m/z and simultaneously annotate their putative identities. To address this challenge, we developed MetaboShiny, a novel R/RShiny-based metabolomics package featuring data analysis, database- and formula-prediction-based annotation and visualization. To demonstrate this, we reproduce and further explore a MetaboLights metabolomics bioinformatics study on lung cancer patient urine samples. MetaboShiny enables rapid and rigorous analysis and interpretation of direct infusion untargeted mass spectrometry-based metabolomics data.
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