IsoGroup: Isotopic Grouping for mass spectrometry labeling experiments

Welcome to IsoGroup documentation!

IsoGroup is a scientific software tool dedicated to the processing of isotopic data from untargeted mass spectrometry (MS) labeling experiments. It is suitable for diverse applications including annotation, isotopic profiling, quantification, and fluxomics experiments.

IsoGroup supports two complementary modes of data processing:

In targeted mode, IsoGroup performs annotation of isotopic clusters based on a user-provided database of compounds. Mass features (m/z, retention time, intensity) are matched to known metabolites and isotopologues according to their exact mass and retention time. A database of isotopologues specific to the selected tracer is generated and used for the annotation.
In untargeted mode, IsoGroup performs clustering by grouping MS features identified as isotopologues into isotopic clusters without prior knowledge, based solely on the characteristic mass differences induced by the tracer element.

The output of IsoGroup is a list of isotopic clusters with their m/z, retention time, intensity, and isotopologues.

The code is open-source, and available on GitHub under a GPLv3 license.

This documentation is available on Read the Docs (https://isogroup.readthedocs.io) and can be downloaded as a PDF file.

Key features

Group MS features into isotopic clusters without a priori knowledge (untargeted mode),
Use in-house databases for targeted annotation of isotopic clusters,
Generate a database with isotopologues for a given tracer element,
Calculate exact mass and retention time errors for annotated clusters,
Compatible with any tracer element,
Handle multiple sample types (unlabeled, fully labeled, Pascal Triangle, etc)
Open-source, free and easy to install everywhere where Python 3 and pip run,