title: Least squares spectral resolution of liquid chromatography-mass spectrometry data of glycerophospholipids.
abstract: Liquid chromatography-mass spectrometry represents a powerful tool for the analysis of intact glycerophospholipids (GPLs), but manual data interpretation may be a bottleneck in these analyses. The present paper proposes a least square regression approach for the automated characterization and deconvolution of the main GPLs species, i.e., phosphatidylcholine and phosphatidylethanolamine analyzed by class-specific scanning methods such as precursor ion scanning and neutral loss scanning, respectively. The algorithm is based on least squares resolution of spectra and chromatograms from theoretically calculated mass spectra, and eliminates the need for isotope correction. Results from the application of the methodology on reference compounds and extracts of cod brain and mouse brain are presented.
authors: Department of Chemistry, University of Bergen, P.O. Box 7803, N-5020 Bergen, Norway.
authors: Ying-Xu
authors: YX
authors: Zeng
authors: Svein A
authors: SA
authors: Mjøs
authors: Sonnich
authors: S
authors: Meier
authors: Chen-Chen
authors: CC
authors: Lin
authors: Reidun
authors: R
authors: Vadla
mesh_terms: D000465:Algorithms; D000818:Animals; D001923:Brain Chemistry; D002853:Chromatography, Liquid / Q000379:methods*; D048388:Gadiformes; D020404:Glycerophospholipids / Q000032:analysis* / Q000737:chemistry / Q000302:isolation & purification; D016018:Least-Squares Analysis; D013058:Mass Spectrometry / Q000379:methods*; D051379:Mice; D015203:Reproducibility of Results; D013552:Swine
chemical_list: D020404:Glycerophospholipids