Introduction

Lipidomics, the comprehensive measurement of lipid species in a biological system, has promising potential in biomarker discovery and disease etiology elucidation. Advances in chromatographic separation, mass spectrometric techniques, and novel substrate applications continue to expand the number of lipid species observed. The total number and type of lipid species detected in a given sample are generally indicative of the sample matrix examined (e.g., serum, plasma, cells, bacteria, tissue, etc.). Current exact mass lipid libraries are static and represent the most commonly analyzed matrices. It is common practice for users to manually curate their own lists of lipid species and adduct masses; however, this process is time-consuming. LipidPioneer, an interactive template, can be used to generate exact masses and molecular formulas of lipid species that may be encountered in the mass spectrometric analysis of lipid profiles. Over 60 lipid classes are present in the LipidPioneer template and include several unique lipid species, such as ether-linked lipids and lipid oxidation products. In the template, users can add any fatty acyl constituents without limitation in the number of carbons or degrees of unsaturation. LipidPioneer accepts naming using the lipid class level (sum composition) and the LIPID MAPS notation for fatty acyl structure level. In addition to lipid identification, user-generated lipid m/z values can be used to develop inclusion lists for targeted fragmentation experiments. Resulting lipid names and m/z values can be imported into software such as MZmine or Compound Discoverer to automate exact mass searching and isotopic pattern matching across experimental data. Graphical Abstract ᅟ.

Publications

  1. LipidPioneer : A Comprehensive User-Generated Exact Mass Template for Lipidomics.
    Cite this
    Ulmer CZ, Koelmel JP, Ragland JM, Garrett TJ, Bowden JA, 2017-03-01 - Journal of the American Society for Mass Spectrometry

Credits

  1. Candice Z Ulmer
    Developer

    National Institute of Standards and Technology, Hollings Marine Laboratory, United States of America

  2. Jeremy P Koelmel
    Developer

    Department of Chemistry, University of Florida, United States of America

  3. Jared M Ragland
    Developer

    National Institute of Standards and Technology, Hollings Marine Laboratory, United States of America

  4. Timothy J Garrett
    Developer

    Department of Pathology, University of Florida, United States of America

  5. John A Bowden
    Investigator

    National Institute of Standards and Technology, Hollings Marine Laboratory, United States of America

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Summary
AccessionBT006500
Tool TypeApplication
Category
PlatformsLinux/Unix
Technologies
User InterfaceTerminal Command Line
Download Count0
Country/RegionUnited States of America
Submitted ByJohn A Bowden