title: Automated interpretation of mass spectra of complex mixtures by matching of isotope peak distributions.
abstract: Mass spectrometry is now firmly established as a powerful technique for the identification and characterization of proteins when used in conjunction with sequence databases. Various approaches involving stable-isotope labeling have been developed for quantitative comparisons between paired samples in proteomic expression analysis by mass spectrometry. However, interpretation of such mass spectra is far from being fully automated, mainly due to the difficulty of analyzing complex patterns resulting from the overlap of multiple peaks arising from the assortment of natural isotopes. In order to facilitate the interpretation of a complex mass spectrum of such a mixture, such as an MS spectrum of a stable-isotope-enriched ion species, we report on the development of a software application, 'Matching' (web accessible), that enables the automatic matching of theoretical isotope envelopes to multiple ion peaks in a raw spectrum. It is particularly useful for resolving the relative abundances of narrow-split paired peaks caused by enrichment with a stable isotope, such as 18O, 13C, 2H, or 15N.
authors.affiliation: Center for Genetic Engineering and Biotechnology, PO Box 6162, Havana, Cuba. jorge.cossio@cigb.edu.cu
authors.forename: Jorge
authors.initials: J
authors.lastname: Fernández-de-Cossio
authors.forename: Luis Javier
authors.initials: LJ
authors.lastname: Gonzalez
authors.forename: Yoshinori
authors.initials: Y
authors.lastname: Satomi
authors.forename: Lazaro
authors.initials: L
authors.lastname: Betancourt
authors.forename: Yassel
authors.initials: Y
authors.lastname: Ramos
authors.forename: Vivian
authors.initials: V
authors.lastname: Huerta
authors.forename: Vladimir
authors.initials: V
authors.lastname: Besada
authors.forename: Gabriel
authors.initials: G
authors.lastname: Padron
authors.forename: Naoto
authors.initials: N
authors.lastname: Minamino
authors.forename: Toshifumi
authors.initials: T
authors.lastname: Takao
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D045424:Complex Mixtures / Q000032:analysis* / Q000737:chemistry; D007553:Isotope Labeling / Q000379:methods; D008969:Molecular Sequence Data; D010363:Pattern Recognition, Automated; D010455:Peptides / Q000032:analysis* / Q000737:chemistry / Q000652:urine; D020539:Sequence Analysis, Protein / Q000379:methods*; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / Q000379:methods*; D014584:User-Computer Interface
chemical_list: D045424:Complex Mixtures; D010455:Peptides