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In Metabolomics : Official journal of the Metabolomic Society

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.

Wolthuis Joanna C, Magnusdottir Stefania, Pras-Raves Mia, Moshiri Maryam, Jans Judith J M, Burgering Boudewijn, van Mil Saskia, de Ridder Jeroen

2020-Sep-11

Annotation, Direct infusion, Machine learning, Mass spectrometry, Metabolomics, R, Statistics