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Videos de Conceptos Relacionados

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

3.6K
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...
3.6K
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...
1.6K
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

1.6K
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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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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Adecuación del sistema de código abierto: Laboratorio de lenguaje de consulta de espectrometría de masas (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
Resumen

El software MassQLab mejora las pruebas de idoneidad del sistema para la espectrometría de masas. Esta herramienta de código abierto mejora el rendimiento analítico y la fiabilidad de los datos en la investigación metabólica.

Palabras clave:
Espectrometría de masas por computaciónCiencia de los datosLa lipidomíaMetabolomíaevaluación de la calidadcontrol de la calidad

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Área de la Ciencia:

  • Química analítica
  • Metabolomía
  • Espectrometría de masas

Sus antecedentes:

  • El rendimiento de la instrumentación analítica reproducible es crítico para la espectrometría de masas, especialmente en metabolomía.
  • Las pruebas de adecuación del sistema (SST) son esenciales pero subutilizadas, con solo el 2% de los estudios realizados.
  • Existe la necesidad de soluciones SST flexibles y accesibles en la espectrometría de masas.

Objetivo del estudio:

  • Introducir MassQLab, un software de código abierto para pruebas de idoneidad del sistema en espectrometría de masas.
  • Proporcionar a los investigadores una herramienta independiente del proveedor para la SST personalizable.
  • Demostrar la utilidad de MassQLab para identificar y corregir problemas de rendimiento analítico.

Principales métodos:

  • MassQLab se basa en el lenguaje de consulta de espectrometría de masas (MassQL) de código abierto y independiente del proveedor.
  • Los investigadores pueden definir los analíticos, los sistemas de espectrometría de masas (incluido el LC-MS) y las métricas de rendimiento.
  • El software facilita la construcción de consultas MassQL para SST.

Principales resultados:

  • MassQLab permite el uso de métricas de rendimiento comunes como los cromatogramas de iones extraídos.
  • También admite métricas poco comunes como los espectros de iones de productos MS / MS.
  • El estudio demostró la capacidad de MassQLab para identificar déficits de rendimiento antes del análisis de la muestra.

Conclusiones:

  • MassQLab ofrece una solución flexible para las pruebas de adecuación del sistema en espectrometría de masas.
  • El software identificó y permitió la corrección de los déficits de rendimiento analítico.
  • Su naturaleza de código abierto y adaptable promueve una adopción más amplia y una mejor implementación de SST.