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Related Concept Videos

¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
Mass Spectrometry: Isotope Effect01:13

Mass Spectrometry: Isotope Effect

Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the mass differences between isotopes. Furthermore, the intensity of these signals is dependent on the...
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Mass Spectrometry: Aromatic Compound Fragmentation01:23

Mass Spectrometry: Aromatic Compound Fragmentation

Upon ionization, aromatic compounds generate a molecular ion that is observed as a prominent peak in their mass spectra. For example, the molecular ion peak for benzene appears at a mass-to-charge ratio of 78, while toluene is observed at a mass-to-charge ratio of 92. The molecular ion benzene is highly stable and does not readily undergo further fragmentation due to the significant amount of energy required to disrupt the aromatic stability of the benzene ring. In contrast, the molecular ion...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...

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Related Experiment Video

Updated: Jun 27, 2026

Workflow Based on the Combination of Isotopic Tracer Experiments to Investigate Microbial Metabolism of Multiple Nutrient Sources
12:47

Workflow Based on the Combination of Isotopic Tracer Experiments to Investigate Microbial Metabolism of Multiple Nutrient Sources

Published on: January 22, 2018

SIRIUS: decomposing isotope patterns for metabolite identification.

Sebastian Böcker1, Matthias C Letzel, Zsuzsanna Lipták

  • 1Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Jena, Germany.

Bioinformatics (Oxford, England)
|November 19, 2008
PubMed
Summary
This summary is machine-generated.

Determining metabolite sum formulas from mass spectrometry data is crucial for identifying unknown compounds. A new computational method accurately identifies sum formulas using isotope patterns, improving metabolite characterization in metabolomics research.

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Metabolic Pathway Confirmation and Discovery Through 13C-labeling of Proteinogenic Amino Acids
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Metabolic Pathway Confirmation and Discovery Through 13C-labeling of Proteinogenic Amino Acids

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Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry
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Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry

Published on: January 5, 2021

Related Experiment Videos

Last Updated: Jun 27, 2026

Workflow Based on the Combination of Isotopic Tracer Experiments to Investigate Microbial Metabolism of Multiple Nutrient Sources
12:47

Workflow Based on the Combination of Isotopic Tracer Experiments to Investigate Microbial Metabolism of Multiple Nutrient Sources

Published on: January 22, 2018

Metabolic Pathway Confirmation and Discovery Through 13C-labeling of Proteinogenic Amino Acids
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Metabolic Pathway Confirmation and Discovery Through 13C-labeling of Proteinogenic Amino Acids

Published on: January 26, 2012

Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry
07:25

Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry

Published on: January 5, 2021

Area of Science:

  • Metabolomics
  • Analytical Chemistry
  • Computational Biology

Background:

  • High-resolution mass spectrometry (MS) is a key technology in metabolomics.
  • Most metabolites remain uncharacterized, hindering biological understanding.
  • Determining the sum formula is essential for identifying unknown metabolites.

Purpose of the Study:

  • To develop an efficient computational method for determining metabolite sum formulas.
  • To leverage natural isotope distribution patterns for metabolite identification.

Main Methods:

  • Utilizing high-resolution mass spectrometry data, specifically measured isotope patterns.
  • Developing a computationally efficient algorithm to match patterns to possible molecular formulas.
  • Applying the method to orthogonal time-of-flight mass spectrometry data.

Main Results:

  • A novel method for determining sum formulas from mass and isotope distribution is presented.
  • The method correctly identifies sum formulas for over 90% of molecules up to 1000 Da.
  • Promising results were achieved on experimental high-resolution mass spectrometry data.

Conclusions:

  • The developed method provides an efficient and accurate approach for metabolite sum formula determination.
  • This advancement aids in the identification of unknown metabolites, advancing metabolomics research.
  • The method shows high success rates, particularly for orthogonal time-of-flight mass spectrometry.