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Related Concept Videos

Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

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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...
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Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

5.2K
For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
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Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

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Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight. So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...
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Mass Spectrum01:23

Mass Spectrum

6.0K
A mass spectrum is the graphical representation of the relative abundance of the charged fragments in an analyte plotted against their mass-to-charge ratio (m/z). The plot's x-axis represents the ratio of the mass of the charged fragment to the number of charges it carries. The y axis of the plot represents the relative abundance of each charged species. The relative abundance is calculated from the signal intensity of each charged species recorded at the detector. The most intense signal (the...
6.0K
Mass Spectrometry: Aromatic Compound Fragmentation01:23

Mass Spectrometry: Aromatic Compound Fragmentation

2.8K
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...
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Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

2.2K
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
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Related Experiment Video

Updated: Apr 14, 2026

MALDI-ToF MS Method for the Characterization of Synthetic Polymers with Varying Dispersity and End Groups
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COCONUT—An Efficient Tool for Estimating Copolymer Compositions from Mass Spectra.

Martin S Engler, Sarah Crotty, Markus J Barthel

    Analytical Chemistry
    |April 18, 2015
    PubMed
    Summary

    Accurately characterizing synthetic polymer sequences is difficult. COCONUT software uses Linear Programming to analyze copolymer mass spectrometry data, resolving complex isotopic overlaps for better composition distribution estimation.

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    Area of Science:

    • Polymer Chemistry
    • Analytical Chemistry
    • Computational Chemistry

    Background:

    • Accurate characterization of synthetic polymer sequences is a significant challenge in polymer science.
    • Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is a common technique for analyzing copolymer samples.
    • Existing methods may struggle with complex spectra, including overlapping isotopes and isobaric ions.

    Purpose of the Study:

    • To introduce COCONUT, a novel software tool for estimating copolymer composition distribution.
    • To provide an automated method for analyzing complex MALDI-TOF MS spectra of copolymers.
    • To improve the accuracy and efficiency of polymer sequence characterization.

    Main Methods:

    • Development of a software tool named COCONUT.
    • Application of Linear Programming principles for data analysis.
    • Automated resolution of overlapping isotopes and isobaric ions in mass spectrometry data.

    Main Results:

    • COCONUT effectively estimates the composition distribution of copolymers.
    • The software successfully resolves overlapping isotopes and isobaric ions.
    • Demonstrated suitability of COCONUT for analyzing complex copolymer mass spectrometry spectra.

    Conclusions:

    • COCONUT is a valuable and freely available software for polymer scientists.
    • The tool offers a user-friendly graphical interface for enhanced usability.
    • COCONUT advances the capabilities for accurate synthetic polymer sequence characterization.