Untargeted analysis of mass spectrometry data for elucidation of metabolites and function of enzymes.

ABSTRACT: A Matlab-based computer program termed Discovery of General Endo- and Xenobiotics (DoGEX) was developed, which uses wavelets and morphological analysis to process liquid chromatography-mass spectrometry (LC-MS) data. The output of the program is a list of integration areas as a function of retention time and molecular mass. A feature of the computer program is spectral filtering to facilitate the detection of chromatographic peaks with a particular isotopic ratio. The program DoGEX was used to automatically select oxidation products formed from felodipine (i.e., two chlorine atoms) and bromocriptine (one bromine atom) with cytochrome P450 3A4. The recognized isotope ratio can be changed to permit a natural or artificial mixture of isotopes to be monitored for selections. This computer prog

SUBMITTER: Sanchez-Ponce R 

PROVIDER: S-EPMC3357132 | biostudies-literature | 2007 May

REPOSITORIES: biostudies-literature