title: Software algorithm for automatic interpretation of mass spectra of glycerolipids.
abstract: A new software algorithm for automatic interpretation of mass spectra of glycerolipids has been developed. The algorithm utilizes a user-specified list of parameters needed to process the spectra. The compounds in mass spectra are identified according to range of measured m/z values, after which the spectra are automatically corrected by the content of naturally occurring isotopes and ion intensities of identified compounds by response correction factors. Automatic processing of the spectra was shown to be accurate and reliable by testing with numerous spectra of glycerophospholipids obtained by liquid chromatography/electrospray ionization mass spectrometry and by comparing the results with manual interpretation of the spectra. If quantitative analysis using internal standards is performed, all the identified compounds in the sample are quantified automatically. A dilution factor may be defined for each sample and is applied to correct the alterations in sample concentration during sample preparation. Processing of several replicate spectra simultaneously produces mean results with standard deviations. The software may also be used to subtract the results of two analyses and to calculate the mean result of replicate subtractions. The algorithm was shown to save time and labor in repetitive processing of mass spectra of similar type. It may be applied to processing of spectra obtained by various mass spectrometric methods.
authors.affiliation: Department of Biochemistry and Food Chemistry, University of Turku, FIN-20014 Turku, Finland. juha-pekka.kurvinen@utu.fi
authors.forename: J-P
authors.initials: JP
authors.lastname: Kurvinen
authors.forename: J
authors.initials: J
authors.lastname: Aaltonen
authors.forename: A
authors.initials: A
authors.lastname: Kuksis
authors.forename: H
authors.initials: H
authors.lastname: Kallio
mesh_terms: D000465:Algorithms; D000818:Animals; D001923:Brain Chemistry; D002851:Chromatography, High Pressure Liquid; D001330:Electronic Data Processing; D005990:Glycerol / Q000032:analysis*; D020404:Glycerophospholipids / Q000032:analysis; D006168:Guinea Pigs; D006868:Hydrolysis; D007554:Isotopes; D008055:Lipids / Q000032:analysis*; D013058:Mass Spectrometry / Q000706:statistics & numerical data*; D008970:Molecular Weight; D012015:Reference Standards; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization
chemical_list: D020404:Glycerophospholipids; D007554:Isotopes; D008055:Lipids; D005990:Glycerol