geoRge-package: geoRge: a computational tool for stable isotope labelling...
In jcapelladesto/geoRge: Isotopic label tracking for untargeted metabolomics
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_seekerDetect Putative Incorporation features
basepeak_finderFind Monoisotopic Peaks for enriched features
label_compareCalculate and Compare Labelling Values between Conditions
database_queryFind 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 <j.capellades.to@gmail.com>
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 Sept. 18, 2021, 2:05 p.m.
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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_seekerDetect Putative Incorporation features
basepeak_finderFind Monoisotopic Peaks for enriched features
label_compareCalculate and Compare Labelling Values between Conditions
database_queryFind 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 <j.capellades.to@gmail.com>
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.
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