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Tools for Enhanced NMR-Based Metabolomics Analysis.

Authors :
Markley JL
Dashti H
Wedell JR
Westler WM
Eghbalnia HR
Source :
Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2019; Vol. 2037, pp. 413-427.
Publication Year :
2019

Abstract

Metabolomics is the study of profiles of small molecules in biological fluids, cells, or organs. These profiles can be thought of as the "fingerprints" left behind from chemical processes occurring in biological systems. Because of its potential for groundbreaking applications in disease diagnostics, biomarker discovery, and systems biology, metabolomics has emerged as a rapidly growing area of research. Metabolomics investigations often, but not always, involve the identification and quantification of endogenous and exogenous metabolites in biological samples. Software tools and databases play a crucial role in advancing the rigor, robustness, reproducibility, and validation of these studies. Specifically, the establishment of a robust library of spectral signatures with unique compound descriptors and atom identities plays a key role in profiling studies based on data from nuclear magnetic resonance (NMR) spectroscopy. Here, we discuss developments leading to a rigorous basis for unique identification of compounds, reproducible numbering of atoms, the compact representation of NMR spectra of metabolites and small molecules, tools for improved compound identification, quantification and visualization, and approaches toward the goal of rigorous analysis of metabolomics data.

Details

Language :
English
ISSN :
1940-6029
Volume :
2037
Database :
MEDLINE
Journal :
Methods in molecular biology (Clifton, N.J.)
Publication Type :
Academic Journal
Accession number :
31463858
Full Text :
https://doi.org/10.1007/978-1-4939-9690-2_23