Our collaborative shared resource center offers highly flexible data acquisition and analysis approaches for global untargeted (hypothesis-generating) and targeted (hypothesis-driven) metabolomics analyses workflows. An introductory overview of metabolomics can be found on our Metabolomics page. However, CIT team members will gladly provide additional guidance in matching the best approach to fulfill your project’s purpose. To discuss your specific needs, please complete a brief form in iLab to jump-start the discussion.

Global Untargeted Metabolomics Data Analysis Strategies and Metabolite Identifications

Global untargeted metabolomics is a hypothesis-generating approach that enables in-depth analysis of complex, measurable sample analytes (incl. chemical unknowns).

LC-IM-MS/MS and LC-MS/MS for Non-Targeted Global Metabolomics

During acquisition four types of information are obtained for every metabolite observed and specific molecular information can be gleamed from each separation dimension.
Adapted from: Patti, G.J; Yanes, O; Siuzdak, G. Nature Reviews, 2012, 13, 263-269.)

  • Data Alignment & Feature Detection

    Application of linear and nonlinear retention time corrections, peak deconvolution and isotope ratio grouping.

  • Feature Prioritization

    Analysis Strategies:

    • Principal Component Analysis
    • Multivariate Statistical Analysis
    • Heat Maps
    • ANOVA/t-test
    • Self Organizing Map Analysis
    • Volcano Plots
    • Network Activity Prediction
  • Metabolite Identification

    Unique feature to validated metabolite identification assignments.

Mass Spec Statistical Analysis Approaches Offered at Vanderbilt

The CIT utilizes various open source and commercially acquired data analysis software packages and libraries for untargeted metabolomics and targeted analysis including:

  • Mummichog (Emory University School of Medicine, open source)
  • GEDI (Harvard Medical School, open source)
  • Prism (Graph Pad)
  • METLIN (Scripps Center for Metabolomics)
  • HMDB (The Metabolomics Innovation Centre)
  • NIST Standard Reference Materials & Data

Targeted Metabolomics Analysis

Targeted metabolomics analysis is a hypothesis-driven, quantitative measurement of known metabolites.

Targeted Quantitative LC-MS/MS Analysis of Biospecimen Samples

Metabolite standards are utilized to compare and validate specific, quantified small molecules present in biospecimen samples.