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Related Concept Videos

Electrospray Ionization (ESI) Mass Spectrometry01:12

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Higher molecular weight biomolecules are nonvolatile compounds that may decompose before ionizing or vaporizing during mass analysis with conventional electron impact ionization methods. Accordingly, electrospray ionization (ESI) is the favored method for vaporizing and ionizing biomolecules as it circumvents rapid fragmentation and enables the recording of mass signals for the entire biomolecule.
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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation01:26

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Inductively coupled plasma (ICP) is the common plasma source used in atomic emission spectroscopy (AES), a technique that detects and analyzes various elements in a sample. This method is often called inductively coupled plasma atomic emission spectroscopy (ICP-AES).
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Inductively coupled plasma (ICP) is the most widely used plasma source in atomic emission spectroscopy (AES), also known as Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The ICP source, or torch, consists of three concentric quartz tubes with argon gas flowing through them. A spark from a Tesla coil initiates the ionization of argon, generating a high-temperature plasma.
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The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
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Mass Analyzers: Common Types01:19

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The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
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Quantitative electrospray ionization efficiency scale: 10 years after.

Merit Oss1, Sofja Tshepelevitsh1, Anneli Kruve1

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Summary
This summary is machine-generated.

This study expands the quantitative scale of electrospray ionization efficiency (ESI) for 334 diverse compounds. Basicity, molecular size, and hydrophobicity are key factors predicting ionization efficiency (IE) for new compounds.

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Area of Science:

  • Analytical Chemistry
  • Mass Spectrometry

Background:

  • The initial quantitative scale of electrospray ionization efficiency (ESI) in positive mode, established in 2010 with 62 compounds, identified structural trends but lacked comprehensive diversity.
  • Further research has generated new ionization efficiency (IE) data, necessitating an updated and expanded scale to refine understanding of structure-IE relationships.

Purpose of the Study:

  • To integrate newly available IE data with the original scale, creating a more extensive dataset of 334 diverse compounds.
  • To perform statistical analysis on the combined dataset to establish robust relationships between compound properties and IE.
  • To develop predictive models for estimating logIE values of new compounds under specific conditions.

Main Methods:

  • Compilation of IE data from multiple recent studies, including novel data generated in this work.
  • Application of multilinear regression analysis to correlate IE with various compound parameters.
  • Inclusion of diverse compound structures spanning six orders of magnitude of IE.

Main Results:

  • Creation of the most comprehensive IE scale to date, encompassing 334 compounds of varied chemical nature.
  • Identification of significant trends correlating compound structure with ionization efficiency.
  • Demonstration of IE spanning six orders of magnitude.

Conclusions:

  • Electrospray ionization efficiency is primarily governed by three factors: basicity (pKaH), molecular size (molar volume/surface area), and ion hydrophobicity (charge delocalization/partition coefficient).
  • Developed models enable tentative prediction of logIE for new compounds using computable parameters.
  • The predictive models achieve a root mean square error of 0.7-0.8 log units.