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

Document Type

Article

Publication Date

12-4-2024

Keywords

JGM, Metabolomics, Isotope Labeling, Software, Internet, Mass Spectrometry, Metabolome, Humans

JAX Source

J Am Soc Mass Spectrom. 2024;35(12):2824-35.

ISSN

1879-1123

PMID

39348378

DOI

https://doi.org/10.1021/jasms.4c00175

Grant

This work was in part funded by NIH grants (to S.L.) U01 CA235493 (NCI) and R01 AI149746 (NIAID)

Abstract

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 downstream reactions and metabolites 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.

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