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 metabolites in this set are the following: (-)riboflavine, 1,2-distearoyl-sn-glycero-3-phosphocholine, biotin, cholic acid, deoxycholic acid, L-methionine sulfoxide, thymine and uracil
It is an 'xcmsSet' object of one sample with 276 features. Has 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(1).
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