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.
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.
Detect Putative Incorporation features
Find Monoisotopic Peaks for enriched features
Calculate and Compare Labelling Values between Conditions
Find Monoisotopic Peaks in a Custom Metabolite Database
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]>
"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.
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