title: Software (MSPECTRA) for automatic interpretation of triacylglycerol molecular mass distribution spectra and collision induced dissociation product ion spectra obtained by ammonia negative ion chemical ionization mass spectrometry.
abstract: Rapid analysis of molecular mass distributions of triacylglycerol (TAG) mixtures and regioisomeric structures of selected molecular mass species is possible using ammonia negative ion chemical ionization mass spectrometry utilizing sample introduction by direct exposure probe. However, interpretation of spectra and calculation of results is time consuming, thus lengthening the total analysis time. To facilitate result calculation a software package (MSPECTRA 1.3) was developed and applied to automatic processing of triacylglycerol molecular mass distribution spectra and collision induced dissociation (CID) product ion spectra. The program is capable of identifying triacylglycerol molecular mass species possessing different ACN:DB (acyl carbon number:number of double bonds) ratios on the basis of m/z values of [M - H](-) ions. In addition to such identification the program also corrects spectra for abundances of naturally occurring (13)C isotopes and calculates relative proportions of triacylglycerol molecular species in the analyzed samples. If several replicate spectra are processed simultaneously the program automatically calculates an average and standard deviation of relative proportions of molecular species. In the case of CID spectra the program identifies fatty acid fragment ions [RCO(2)](-) and the corresponding [M - H - RCO(2)H - 100](-) ions, and calculates the relative proportions of ions in both groups. These proportions are then used automatically to calculate the fatty acid combinations comprising the parent triacylglycerol molecule and the regiospecific positions of fatty acids. Processing of several replicate product ion spectra simultaneously produces averaged proportions of regioisomers comprising the parent triacylglycerol molecular species and the standard deviation of the analysis. The performance of the program was tested by analyzing triacylglycerol samples of human milk, human milk substitutes, human chylomicron and cocoa butter, and by comparing results obtained by automated processing of the data with manually calculated results.
authors.affiliation: Department of Biochemistry and Food Chemistry, University of Turku, FIN-20014 Turku, Finland.
authors.forename: J P
authors.initials: JP
authors.lastname: Kurvinen
authors.forename: P
authors.initials: P
authors.lastname: Rua
authors.forename: O
authors.initials: O
authors.lastname: Sjövall
authors.forename: H
authors.initials: H
authors.lastname: Kallio
mesh_terms: D000641:Ammonia; D001331:Automation; D002914:Chylomicrons / Q000737:chemistry; D003627:Data Interpretation, Statistical; D004041:Dietary Fats / Q000032:analysis; D006801:Humans; D008895:Milk, Human / Q000737:chemistry; D008970:Molecular Weight; D012984:Software; D018629:Spectrometry, Mass, Secondary Ion / Q000379:methods; D013237:Stereoisomerism; D014280:Triglycerides / Q000737:chemistry* / Q000302:isolation & purification
chemical_list: D002914:Chylomicrons; D004041:Dietary Fats; D014280:Triglycerides; C052387:cocoa butter; D000641:Ammonia