Untargeted Metabolomics Profiling

The Metabolomics Core offers untargeted metabolite profiling using liquid chromatography-mass spectrometry (LC/MS). Untargeted analyses can be performed using any biological fluids from humans or animals (for example, plasma, serum, urine, saliva, breath condensate, cerebrospinal fluid, bile, fecal water).

Profiling can also be performed using extracts from tissues (for example, muscle, heart, liver, adipose, brain, kidney, tumors) and cultured cells. Large-scale LC/MS analyses are performed using two Agilent Technologies 6550iFunnel Accurate-Mass Quadrupole Time-of-Flight (Q-TOF) Mass Spectrometers coupled with Agilent 1290 Infinity UHPLC systems.

Metabolite separation is achieved using two columns of different phases — a hydrophilic interaction column (HILIC) and a reversed-phase C18 column — to give a total of four runs a sample for maximum coverage of metabolites. Samples are injected in duplicate, and a quality control sample made up of a subset of samples from the particular study is injected several times during a run. Collection of MS/MS spectra further facilitates identification of components by comparison with the MS/MS spectral library collected in the Metlin database.

Basic statistics and informatics are provided to investigators as part of the untargeted analysis service. Investigators are provided with a list of accurate mass molecular weights of metabolite components that are different between groups. Putative metabolite identification is provided using the Metlin database and MetaCore. Further group comparisons are made using unsupervised principal component analysis, analysis of variance (ANOVA), 3-D plot and heat map, and a partial least square discrimination analysis (PLS-DA).

Additional informatics services are available as needed. For example, differentially expressed metabolites with annotations and compound identifiers can be exported into Web-based tools for pathways enrichment and network analysis using MetaCore and Ingenuity software.


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All users of the core must cite the Mayo Clinic Metabolomics Resource Core grant as a funding source in any resulting publications. Use this language:

This publication was made possible by Mayo Clinic Metabolomics Resource Core through grant number U24DK100469 from the National Institute of Diabetes and Digestive and Kidney Diseases and originates from the National Institutes of Health Director's Common Fund.