title: Software tool for mining liquid chromatography/multi-stage mass spectrometry data for comprehensive glycerophospholipid profiling.
abstract: Electrospray ionization mass spectrometry (ESI-MS) has emerged as an indispensable tool in the field of lipidomics. Despite the growing interest in lipid analysis, there are only a few software tools available for data evaluation, as compared for example to proteomics applications. This makes comprehensive lipid analysis a complex challenge. Thus, a computational tool for harnessing the raw data from liquid chromatography/mass spectrometry (LC/MS) experiments was developed in this study and is available from the authors on request. The Profiler-Merger-Viewer tool is a software package for automatic processing of raw-data from data-dependent experiments, measured by high-performance liquid chromatography hyphenated to electrospray ionization hybrid linear ion trap Fourier transform mass spectrometry (FTICR-MS and Orbitrap) in single and multi-stage mode. The software contains three parts: processing of the raw data by Profiler for lipid identification, summarizing of replicate measurements by Merger and visualization of all relevant data (chromatograms as well as mass spectra) for validation of the results by Viewer. The tool is easily accessible, since it is implemented in Java and uses Microsoft Excel (XLS) as output format. The motivation was to develop a tool which supports and accelerates the manual data evaluation (identification and relative quantification) significantly but does not make a complete data analysis within a black-box system. The software's mode of operation, usage and options will be demonstrated on the basis of a lipid extract of baker's yeast (S. cerevisiae). In this study, we focused on three important representatives of lipids: glycerophospholipids, lyso-glycerophospholipids and free fatty acids.
authors.affiliation: Leibniz-Institut für Analytische Wissenschaften-ISAS-e.V., Bunsen-Kirchhoff-Str. 11, D-44139 Dortmund, Germany.
authors.forename: Eva-Maria
authors.initials: EM
authors.lastname: Hein
authors.forename: Bertram
authors.initials: B
authors.lastname: Bödeker
authors.forename: Jürgen
authors.initials: J
authors.lastname: Nolte
authors.forename: Heiko
authors.initials: H
authors.lastname: Hayen
mesh_terms: D002853:Chromatography, Liquid; D057225:Data Mining; D020404:Glycerophospholipids / Q000032:analysis*; D013058:Mass Spectrometry; D012441:Saccharomyces cerevisiae / Q000737:chemistry*; D012984:Software
chemical_list: D020404:Glycerophospholipids