geoRge-package: geoRge: a computational tool for stable isotope labelling...

Description Details Author(s) References

Description

geoRge is a package designed for analyzing untargeted LC/MS data from stable isotope-labeling experiment by comparing isotopic distributions in the mass spectra. Isotopically enriched compounds change their isotopic distribution as compared to unlabeled compounds. This is directly reflected in a number of new m/z peaks and/or higher intensity peaks in the mass spectra of labeled samples relative to the unlabeled equivalents.

Details

A total of four functions are currently provided. The package also includes data sources such as mtbls213, a database in CSV format and short adducts list for both positive and negative modes.

PuInc_seeker

Detect Putative Incorporation features

basepeak_finder

Find Monoisotopic Peaks for enriched features

label_compare

Calculate and Compare Labelling Values between Conditions

database_query

Find Monoisotopic Peaks in a Custom Metabolite Database

Author(s)

Jordi Capellades, Miriam Navarro, Sara Samino, Marta Garcia-Ramirez, Cristina Hernandez, Rafael Simo, Maria Vinaixa and Oscar Yanes. (And valuable help from Steffen Neumann)

Maintainer: Jordi Capellades <[email protected]>

References

"geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics"

Jordi Capellades, Miriam Navarro, Sara Samino, Marta Garcia-Ramirez, Cristina Hernandez, Rafael Simo, Maria Vinaixa and Oscar Yanes

Analytical Chemistry. 2016.


jcapelladesto/geoRge documentation built on Aug. 4, 2017, 12:14 a.m.