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[…] enipuncture. Skin suction blister fluid was collected from suction blisters generated on the thigh by applying suction at 50–70 kPa below atmospheric pressure at a temperature of 40 °C for ∼45 min until blister formation was complete. See SI for details., SBF samples were diluted from 15 to 50 μL with water. A volume of 50 μL of biofluid (plasma or diluted SBF) was added to 100 μL of acetonitrile, vortexed, and allowed to equilibrate. Proteins were precipitated by centrifuge. Aliquots were analyzed using reverse-phase C18 liquid chromatography (Ultimate 3000, Dionex, Sunnyvale, CA) and Fourier transform mass spectrometry (Q-Exactive, Thermo Scientific, Waltham, MA). Data was extracted using apLCMS with modifications by xMSanalyzer. See SI for details. The metabolomics data set is available upon request to the corresponding authors., Statistical analysis, network/pathway analysis, and metabolite set enrichment analysis were performed in RStudio v0.99.486 and MetaboAnalyst 3.0. Metabolites were identified with analytical standards and accurate mass matching in KEGG and HMDB using custom dataset-wide and feature-specific deconvolution and identification algorithms. See SI for details., The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.analchem.7b04073.Methods for fluid collection and sample preparation for analysis; statistical methods used to analyze the untargeted metabolomics data, including fold change and correlation analyses; methods for annotating m/z features based on accurate mass; network and pathway analyses; metabolite set enrichment analysis; Tables S1 and S2; Figure S1 (PDF)Res […]

Pipeline specifications

Software tools apLCMS, xMSanalyzer, MetaboAnalyst
Organisms Homo sapiens
Chemicals Amino Acids