LipidPioneer: Comprehensive User-Generated Exact Mass Templates for Lipidomics
Candice Z. Ulmer, John Bowden, Jared M. Ragland, Timothy J. Garrett, Jeremy P. Koelmel
Lipidomics, the comprehensive measurement of lipid species in a biological system, has promising potential in biomarker discovery and elucidating disease etiology. Advances in separation, mass spectrometric techniques, and applications to novel substrates continue to expand the number of lipid species known. The number and type of lipid species detected in a sample are often a reflection of the specific sample matrix examined (e.g. serum, plasma, cells, bacteria, etc.). Current exact mass lipid libraries are static and are often not comprehensive enough to account for variations in lipid diversity. While users can manually curate their own lists of lipid species and adduct masses for unique lipids, this process requires a large investment of time. LipidPioneer can be used to automate the determination of all molecular formulas and exact masses (including neutral masses and adducts) for lipid classes and species of interest based on standardized lipid name formats. These excel templates cover over 60 lipid classes, allowing for ether linkages (plasmenyl and plasmanyl species), and lipid oxidation products. Users can add any fatty acyl constituents without limits in the number of carbons or degrees of unsaturation. Lipid annotation accepted include by fatty acyl constituents and by sum composition (class level). Resulting lipid ion names, formulas, and m/z values can be imported into other software such as MZmine or Compound Discoverer to automate exact mass searching and isotopic pattern matching across experimental data. In addition to lipid identification, user generated lipid m/z values can be used to develop inclusion lists for targeted fragmentation.
Journal of the American Society for Mass Spectrometry
, Bowden, J.
, Ragland, J.
, Garrett, T.
and Koelmel, J.
LipidPioneer: Comprehensive User-Generated Exact Mass Templates for Lipidomics, Journal of the American Society for Mass Spectrometry, [online], https://doi.org/10.1007/s13361-016-1579-6
(Accessed December 8, 2023)