Repository isotopologue_parameter_optimization
Owner: cs76
Synopsis: Peak picking parameters optimization by using natural, stable 13C isotopic peaks to calculate a peak picking score.
IPO optimizes XCMS peak picking parameters by using natural, stable 13C isotopic peaks to calculate a peak picking score. Retention time correction is optimized by minimizing relative retention time differences within peak groups. Grouping parameters are optimized by maximizing the number of peak groups that show one peak from each injection of a pooled sample. The different parameter settings are achieved by design of experiments, and the resulting scores are evaluated using response surface models. IPO was tested on three different data sets, each consisting of a training set and test set. IPO resulted in an increase of reliable groups (146% - 361%), a decrease of non-reliable groups (3% - 8%) and a decrease of the retention time deviation to one third. 
Type: unrestricted
Revision: 5:16b69e94e08e
This revision can be installed: True
Times cloned / installed: 233

Contents of this repository

Name Description Version Minimum Galaxy Version
: A Tool for automated Optimization of XCMS Parameters 0.1.0 any

Metabolomics - Tools for use in the study of Metabolomics