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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 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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High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

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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...
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Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

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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...
792
Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

5.2K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
5.2K
Peptide Identification Using Tandem Mass Spectrometry01:33

Peptide Identification Using Tandem Mass Spectrometry

6.5K
Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
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Mass Spectrum01:23

Mass Spectrum

2.0K
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 elementary charge 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...
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Related Experiment Video

Updated: Jul 8, 2025

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

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Data-Driven Compound Identification in Atmospheric Mass Spectrometry.

Hilda Sandström1, Matti Rissanen2,3, Juho Rousu4

  • 1Department of Applied Physics, Aalto University, P.O. Box 11000, FI-00076, Aalto, Espoo, Finland.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|December 14, 2023
PubMed
Summary
This summary is machine-generated.

Data-driven methods can improve compound identification in atmospheric mass spectrometry, addressing bottlenecks in analyzing large datasets for climate and air quality research. This approach is crucial for advancing atmospheric science.

Keywords:
aerosoldatabasemachine learningmass spectrometryopen science

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Area of Science:

  • Atmospheric Chemistry
  • Environmental Science
  • Analytical Chemistry

Background:

  • Atmospheric aerosol particles significantly impact climate and air quality.
  • Understanding aerosol formation and chemistry is vital for mitigation strategies.
  • Mass spectrometry is a key technique for tracking atmospheric compounds.

Purpose of the Study:

  • To review the current state of data-driven compound identification in atmospheric mass spectrometry.
  • To discuss challenges and future directions for data analysis in atmospheric science.
  • To highlight the need for advanced computational tools to handle large mass spectrometry datasets.

Main Methods:

  • Review of existing literature on data-driven compound identification techniques.
  • Analysis of challenges in current mass spectrometry data analysis workflows.
  • Exploration of potential applications of computational approaches in atmospheric chemistry.

Main Results:

  • Compound identification is a major bottleneck in analyzing mass spectrometry data from atmospheric measurements.
  • Data-driven approaches for compound identification are underdeveloped in atmospheric science.
  • Current mass spectrometers generate large volumes of data requiring advanced analytical tools.

Conclusions:

  • There is a critical need for data-driven methods to enhance compound identification in atmospheric mass spectrometry.
  • Developing new analysis tools and reference libraries is essential for the digital advancement of atmospheric science.
  • Adopting data-driven strategies will accelerate our understanding of atmospheric processes and their impacts.