Zeeshan Ahmed1, Michel Mayr2, Saman Zeeshan2, Thomas Dandekar2, Martin J Mueller2, Agnes Fekete2. 1. Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany. 2. Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany.
Abstract
UNLABELLED: A major challenge for mass spectrometric-based lipidomics, aiming at describing all lipid species in a biological sample, lies in the computational and bioinformatic processing of the large amount of data that arises after data acquisition. Lipid-Pro is a software tool that supports the identification of lipids by interpreting large datasets generated by liquid chromatography--tandem mass spectrometry (LC-MS/MS) using the advanced data-independent acquisition mode MS(E). In the MS(E) mode, the instrument fragments all molecular ions generated from a sample and records time-resolved molecular ion data as well as fragment ion data for every detectable molecular ion. Lipid-Pro matches the retention time-aligned mass-to-charge ratio data of molecular- and fragment ions with a lipid database and generates a report on all identified lipid species. For generation of the lipid database, Lipid-Pro provides a module for construction of lipid species and their fragments using a flexible building block approach. Hence, Lipid-Pro is an easy to use analysis tool to interpret complex MS(E) lipidomics data and also offers a module to generate a user-specific lipid database. AVAILABILITY AND IMPLEMENTATION: Lipid-Pro is freely available at: http://www.neurogenetics.biozentrum.uni-wuerzburg.de/en/project/services/lipidpro/. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
UNLABELLED: A major challenge for mass spectrometric-based lipidomics, aiming at describing all lipid species in a biological sample, lies in the computational and bioinformatic processing of the large amount of data that arises after data acquisition. Lipid-Pro is a software tool that supports the identification of lipids by interpreting large datasets generated by liquid chromatography--tandem mass spectrometry (LC-MS/MS) using the advanced data-independent acquisition mode MS(E). In the MS(E) mode, the instrument fragments all molecular ions generated from a sample and records time-resolved molecular ion data as well as fragment ion data for every detectable molecular ion. Lipid-Pro matches the retention time-aligned mass-to-charge ratio data of molecular- and fragment ions with a lipid database and generates a report on all identified lipid species. For generation of the lipid database, Lipid-Pro provides a module for construction of lipid species and their fragments using a flexible building block approach. Hence, Lipid-Pro is an easy to use analysis tool to interpret complex MS(E) lipidomics data and also offers a module to generate a user-specific lipid database. AVAILABILITY AND IMPLEMENTATION:Lipid-Pro is freely available at: http://www.neurogenetics.biozentrum.uni-wuerzburg.de/en/project/services/lipidpro/. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
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