Annotation of Metabolites in Stable Isotope Tracing Untargeted Metabolomics via Khipu-web

This is the data and analysis scripts needed to recreate the analyses shown in "Annotation of Metabolites in Stable Isotope Tracing Untargeted Metabolomics via Khipu-web"

The abstract of the manuscript summarizes the goal of the paper:

Stable isotope tracing is a crucial technique for understanding the metabolic wiring of biological systems, determining metabolic flux through pathways of interest, and detecting novel metabolites and pathways. Despite the potential insights provided by this technique, its application remains limited to a small number of targeted molecules and pathways. Because previous software tools usually require chemical formulas to find relevant features, and the data are highly complex, especially in untargeted metabolomics and when the reactions and metabolites downstream the labeled substrates are poorly characterized. We report here Khipu version 2 and its new user-friendly web application. New functions are added to enhance analyzing stable isotope tracing data including metrics that evaluate peak enrichment in labeled samples, scoring methods to facilitate robust detection of intensity patterns and integrated natural abundance correction. We demonstrate that this approach can be applied to untargeted metabolomics to systematically extract isotope-labeled compounds and annotate the unidentified metabolites.

This repository stores the code and data needed to recreate all presented analyses. The code and instructions are in the AnalysisCode.zip. The DDA in the dda_mzML.zip, the MS1 in the dataset_mzml.zip, and the asari results in the AsariResults.zip. The readme is in the AnalysisCode.zip and has more detailed instructions. This directory also has the output data in tabular format for the figures as the figures were mostly made with Excel.