Analysis of Stable Isotope Assisted Metabolomics Data Acquired by High Resolution Mass Spectrometry.

ABSTRACT: Stable isotope assisted metabolomics (SIAM) uses stable isotope tracers to support studies of biochemical mechanisms. We report a suite of data analysis algorithms for automatic analysis of SIAM data acquired on a high resolution mass spectrometer. To increase the accuracy of isotopologue assignment, metabolites detected in the unlabeled samples were used as reference metabolites to generate possible isotopologue candidates for analysis of peaks detected in the labeled samples. An iterative linear regression model was developed to deconvolute the overlapping isotopic peaks of isotopologues present in a full MS spectrum, where the threshold for the weight factor was determined by a simulation study assuming different levels of Gaussian white noise contamination. A normalization method enabl

SUBMITTER: Wei X 

PROVIDER: S-EPMC5492990 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature