Portal de Periódicos da CAPES

Automated interpretation of mass spectra of complex mixtures by matching of isotope peak distributions

2004; Wiley; Volume: 18; Issue: 20 Linguagem: Inglês

10.1002/rcm.1647

1097-0231

Jorge Fernández‐de‐Cossio, Luis Javier González, Yoshinori Satomi, Lázaro Betancourt, Yassel Ramos, Vivian Huerta, Vladimir Besada, Gabrìel Padrón, Naoto Minamino, Toshifumi Takao,

Metabolomics and Mass Spectrometry Studies

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.