This dataset contains a mass sprectrometry data of metabolite standards MS1 analyses were performed using an UHPLC system (1290 series, Agilent Technologies) coupled to a 6550 ESI-QTOF MS (Agilent Technologies) operated in positive (ESI+) electrospray ionization mode.
The original mzdata, which can be found at "CliqueMS: a computational tool for annotating in-source metabolite ions from LC-MS untargeted metabolomics data based on a coelution similarity network" Senan et al, 2019 Bioinformatics https://doi.org/10.1093/bioinformatics/btz207
The raw data was filtered from scan 0 to 700 with Proteowizard mzconvert in order to have an smaller file
The metabolites in this example set are the following: thymine and uracil
It is an 'xcmsSet' object of one sample with 126 features. Has been obtained with parameters ppm = 15, method = "centWave", peakwidth = c(5,20), snthresh = 10. then features have been splitted into cliques with getCliques, with default parameters and filter = T. Before getCliques it was used set.seed(2).
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