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Related Concept Videos

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...
Isotopes and Radioisotopes01:28

Isotopes and Radioisotopes

In the early 1900s, English chemist Frederick Soddy realized that an element could have atoms with different masses that were chemically indistinguishable. These different types are called isotopes — atoms of the same element that differ in mass. Isotopes differ in mass because they have different numbers of neutrons but are chemically identical because they have the same number of protons. Soddy was awarded the Nobel Prize in Chemistry in 1921 for this discovery.
An isotope containing more...
Isotopes01:12

Isotopes

Elements have a set number of protons that determines their atomic number (Z). For example, all atoms with eight protons are oxygen; however, the number of neutrons can vary for atoms of the same element. The sum of the number of protons and the number of neutrons is the mass number (A). Atoms with the same atomic number but different mass numbers are called isotopes. Elements can have multiple isotopes, for example, carbon-12, carbon-13, and carbon-14.An element's atomic mass, or weight, is a...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For example, the mass of helium...
Propagation of Uncertainty from Systematic Error01:10

Propagation of Uncertainty from Systematic Error

The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this particular...

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

Published on: January 22, 2018

The isotopic distribution conundrum.

Dirk Valkenborg1, Inge Mertens, Filip Lemière

  • 1Flemish Institute for Technological Research, VITO, Mol, Belgium. dirk.valkenborg@vito.be

Mass Spectrometry Reviews
|May 19, 2011
PubMed
Summary
This summary is machine-generated.

This review explores methods for calculating isotopic distributions in mass spectrometry, crucial for analyzing large biomolecules. It highlights historical algorithms and modern computational approaches for accurate spectral interpretation.

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A Method for Measuring Metabolism in Sorted Subpopulations of Complex Cell Communities Using Stable Isotope Tracing
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Fatty Acid 13C Isotopologue Profiling Provides Insight into Trophic Carbon Transfer and Lipid Metabolism of Invertebrate Consumers
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Last Updated: Jun 1, 2026

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Fatty Acid 13C Isotopologue Profiling Provides Insight into Trophic Carbon Transfer and Lipid Metabolism of Invertebrate Consumers
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Area of Science:

  • Analytical Chemistry
  • Biochemistry
  • Computational Chemistry

Background:

  • High-resolution mass spectrometry (MS) is increasingly accessible for biomolecular analysis.
  • Isotopic distribution information in MS spectra is underutilized due to knowledge gaps.
  • Accurate calculation of isotopic distributions is essential for interpreting complex biomolecular spectra.

Purpose of the Study:

  • To provide an overview of methods for calculating isotopic distributions in mass spectrometry.
  • To discuss the historical development and practical challenges of these calculations for large biomolecules.
  • To highlight recent advancements in computational algorithms for isotopic distribution analysis.

Main Methods:

  • Review of historical algorithms based on atomic composition (e.g., Beynon's observations).
  • Discussion of combinatorial methods from the 1980s (Kubinyi, Brownawell & Fillippo, Yergey).
  • Examination of modern computational approaches including convolution, cellular automata, dynamic programming, and hierarchical models.

Main Results:

  • Early algorithms were based on simple atomic composition, suitable for smaller molecules.
  • Complex biomolecules require advanced methods to handle combinatorial challenges in isotopic distribution calculation.
  • Convolution methods offer computational efficiency for aggregated isotopic distributions.
  • Recent advancements utilize complex mathematical models for high-resolution, isotope-resolved data.

Conclusions:

  • There is a growing need for sophisticated algorithms to calculate isotopic distributions for large biomolecules.
  • Advances in MS technology necessitate improved computational tools for spectral interpretation.
  • Educational tools like Punnett squares and Pascal's triangle can aid in understanding isotopic distributions.