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Related Concept Videos

Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

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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...
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Mass Spectrometers01:16

Mass Spectrometers

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This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
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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...
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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
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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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Related Experiment Video

Updated: Sep 9, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

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Open-Source System Suitability: Mass Spectrometry Query Language Lab (MassQLab).

Heather L Winter1, Dylan Johnson2, Alan K Jarmusch1

  • 1Metabolomics Core Facility, Immunity, Inflammation, and Disease Laboratory, Division of Intramural Research, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, Durham, North Carolina, USA.

Rapid Communications in Mass Spectrometry : RCM
|September 2, 2025
PubMed
Summary
This summary is machine-generated.

MassQLab software enhances system suitability testing for mass spectrometry. This open-source tool improves analytical performance and data reliability in metabolomics research.

Keywords:
computational mass spectrometrydata sciencelipidomicsmetabolomicsquality assessmentquality control

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A Streamlined Approach for Mass Spectrometry-Based Proteomics Using Selected Tissue Regions
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Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS
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Last Updated: Sep 9, 2025

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Area of Science:

  • Analytical Chemistry
  • Metabolomics
  • Mass Spectrometry

Background:

  • Reproducible analytical instrumentation performance is critical for mass spectrometry, especially in metabolomics.
  • System suitability testing (SST) is essential but underutilized, with only 2% of studies reportedly performing it.
  • A need exists for flexible and accessible SST solutions in mass spectrometry.

Purpose of the Study:

  • To introduce MassQLab, an open-source software for system suitability testing in mass spectrometry.
  • To provide researchers with a vendor-agnostic tool for customizable SST.
  • To demonstrate the utility of MassQLab in identifying and correcting analytical performance issues.

Main Methods:

  • MassQLab is built on the open-source, vendor-agnostic mass spectrometry query language (MassQL).
  • Researchers can define analytes, mass spectrometry systems (including LC-MS), and performance metrics.
  • The software facilitates the construction of MassQL queries for SST.

Main Results:

  • MassQLab enables the use of common performance metrics like extracted ion chromatograms.
  • It also supports uncommon metrics such as MS/MS product ion spectra.
  • The study demonstrated MassQLab's ability to identify performance deficits before sample analysis.

Conclusions:

  • MassQLab offers a flexible solution for system suitability testing in mass spectrometry.
  • The software identified and allowed correction of analytical performance deficits.
  • Its open-source and adaptable nature promotes wider adoption and improved SST implementation.