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Related Concept Videos

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics11:02

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

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Nuclear magnetic resonance (NMR) spectroscopy is used to identify dysregulation in the metabolites in patients with various diseases. This technique allows the quantification of the deranged metabolites, unraveling the pathophysiological insights. Here, we describe the step-by-step procedure of the NMR-based approach for the metabolic characterization of the patients.
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CorrelationCalculator and Filigree: Tools for Data-Driven Network Analysis of Metabolomics Data07:11

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We present CorrelationCalculator and Filigree, two tools for data-driven network construction and analysis of metabolomics data. CorrelationCalculator supports building a single interaction network of metabolites based on expression data, while Filigree allows building a differential network, followed by network clustering and enrichment analysis.
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Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics13:16

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

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This paper presents the use of PSYCHE and SAPPHIRE-PSYCHE in the metabolic profiling of plants and includes detailed procedures for sample preparation and optimal Pure Shift NMR spectra recording. Examples through which the gain in resolution achieved by homonuclear decoupling allows a more comprehensive understanding of the system are...
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Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain07:10

Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain

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A method for the untargeted analysis of wheat grain metabolites and lipids is presented. The protocol includes an acetonitrile metabolite extraction method and reversed phase liquid chromatography-mass spectrometry methodology, with acquisition in positive and negative electrospray ionization...
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The purpose of this article is to describe a protocol for extraction of aqueous metabolites from cultured adherent cells for metabolomic analysis, particularly, capillary electrophoresis-mass...
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Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes11:44

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

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A detailed protocol describing the SSTD NMR method is presented here to help new users apply this new method to obtain the kinetic parameters of their own systems undergoing chemical...
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Related Experiment Video

Updated: Jan 20, 2026

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
11:02

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

Published on: November 29, 2024

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Tools for Enhanced NMR-Based Metabolomics Analysis.

John L Markley1, Hesam Dashti2, Jonathan R Wedell3

  • 1Department of Biochemistry, University of Wisconsin Madison, Madison, WI, USA. jmarklely@wisc.edu.

Methods in Molecular Biology (Clifton, N.J.)
|August 30, 2019
PubMed
Summary
This summary is machine-generated.

Metabolomics research uses software and databases to identify and quantify metabolites. Developments focus on unique compound identification and reproducible NMR spectral analysis for rigorous data interpretation.

Keywords:
IdentificationMetabolomicsNMRNumbering of atomsQuantification

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Area of Science:

  • Biochemistry
  • Systems Biology
  • Analytical Chemistry

Background:

  • Metabolomics studies small molecule profiles in biological systems, acting as chemical fingerprints.
  • Rapidly growing research area with applications in disease diagnostics and biomarker discovery.
  • Essential role of software tools and databases in ensuring study rigor, reproducibility, and validation.

Purpose of the Study:

  • To discuss advancements in metabolomics data analysis.
  • To highlight the importance of spectral libraries for compound identification.
  • To present tools for improved compound identification, quantification, and visualization.

Main Methods:

  • Development of a robust library of spectral signatures.
  • Establishment of unique compound descriptors and atom identities.
  • Utilizing nuclear magnetic resonance (NMR) spectroscopy data.

Main Results:

  • Rigorous basis for unique compound identification.
  • Reproducible numbering of atoms in spectral analysis.
  • Compact representation of NMR spectra for metabolites and small molecules.

Conclusions:

  • Advancements facilitate more rigorous and reproducible metabolomics data analysis.
  • Improved tools enhance compound identification, quantification, and visualization.
  • Progress supports the goal of robust analysis in metabolomics research.