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Related Concept Videos

Sample Preparation for Analysis: Advanced Techniques01:08

Sample Preparation for Analysis: Advanced Techniques

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Accurate analysis of complex samples often requires advanced preparation techniques to achieve reliable and reproducible results. Samples containing inorganic or organic materials can be challenging to dissolve or decompose effectively. Standard sample preparation methods include acid digestion, fusion, dry ashing, and wet digestion.
Acid digestion with strong acids is commonly used to dissolve inorganic materials that are insoluble (do not dissolve) in water. This method can be useful for...
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Mass Spectrum: Interpretation01:24

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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 low-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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Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

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The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
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Formulae Differences Commence a Database for Interlaboratory Studies of Natural Organic Matter.

Anastasia Sarycheva1, Irina V Perminova2, Evgeny N Nikolaev1

  • 1Skolkovo Institute of Science and Technology, Moscow 121205, Russia.

Environmental Science & Technology
|April 5, 2023
PubMed
Summary

Comparing high-resolution mass spectrometry (HRMS) data is challenging due to distinct molecular species lists. A new metric, formulae difference chains expected length (FDCEL), classifies HRMS data, enabling consistent sample comparison across instruments.

Keywords:
Fourier transform ion cyclotron mass spectrometryNOMdatabasehigh-resolution mass spectrometryinterlaboratory comparisonmolecular formulaemolecular networksreproducibility

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Area of Science:

  • Environmental science
  • Analytical chemistry
  • Biogeochemistry

Background:

  • Direct comparison of high-resolution mass spectrometry (HRMS) data across different instruments or parameters is problematic.
  • Inconsistencies arise from instrumental limitations and sample conditions, leading to distinct molecular species lists even for the same sample.
  • Existing experimental data may not accurately reflect the original sample composition.

Purpose of the Study:

  • To propose a novel method for classifying HRMS data that preserves the sample's essence.
  • To develop a metric for comparing and classifying samples analyzed by different instruments.
  • To establish a benchmark for future environmental and biogeochemical applications of HRMS data.

Main Methods:

  • A new metric, formulae difference chains expected length (FDCEL), was developed.
  • FDCEL classifies HRMS data based on element count differences between molecular formulae pairs.
  • A web application and a prototype database for HRMS data were demonstrated.

Main Results:

  • The FDCEL metric enables the comparison and classification of samples measured by different instruments.
  • The method successfully preserves the essence of the given sample.
  • FDCEL was effectively used for spectrum quality control and sample examination across various sample types.

Conclusions:

  • The FDCEL metric offers a robust solution for standardizing HRMS data comparison.
  • This approach enhances the reliability of HRMS data in biogeochemical and environmental studies.
  • The developed tools and metric provide a foundation for a uniform HRMS data benchmark.