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Regression algorithm for calculating second-dimension retention indices in comprehensive two-dimensional gas

D M Mazur1, I G Zenkevich2, V B Artaev3

  • 1Lomonosov Moscow State University, Organic Chemistry Department, 119992 Moscow, Russia; Lomonosov Northern (Arctic) Federal University, Core Facility Center "Arktika", nab. Severnoy Dviny 17, Arkhangelsk, 163002, Russia.

Journal of Chromatography. A
|August 13, 2018
PubMed
Summary

A new method enhances the reliability of identifying semivolatile organic compounds using comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS). This approach utilizes second-dimension retention indices (²I) for more accurate compound detection and analysis.

Keywords:
GC×GC–MSPAHsRetention indexVolatile and semivolatile compounds

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Area of Science:

  • Analytical Chemistry
  • Chromatography
  • Mass Spectrometry

Background:

  • Gas chromatography-mass spectrometry (GC-MS) is a reliable tool for analyzing volatile and semivolatile compounds.
  • Comprehensive two-dimensional gas chromatography (GC×GC) significantly enhances separation capacity in GC-MS.
  • Improving analyte identification reliability in GC×GC-MS is crucial for accurate compound analysis.

Purpose of the Study:

  • To propose a novel approach for calculating second-dimension retention indices (²I) for semivolatile organic compounds.
  • To enhance the reliability of analyte identification in GC×GC-MS by incorporating ²I.
  • To provide a robust method for both targeted and non-targeted analysis of diverse organic compounds.

Main Methods:

  • Developed a new algorithm for calculating ²I based on analyte retention time and temperature in the secondary column (²t R and ²T R).
  • Utilized internal standards recommended by the US EPA 8270 Method for semivolatile organic compound analysis.
  • Validated the approach using 100 organic compounds across various chemical classes.

Main Results:

  • The proposed approach yielded consistent ²I values for evaluated compounds across different experimental conditions (temperature ramp rates, carrier gas flow rates).
  • The calculated ²I values demonstrated a narrow range, indicating high reliability and reproducibility.
  • The method showed applicability to diverse compound classes, including alkanes, PAHs, and phthalates.

Conclusions:

  • The novel method for calculating ²I significantly improves the reliability of analyte identification in GC×GC-MS.
  • The ²I values offer an additional, valuable parameter for compound identification, complementing existing methods.
  • This approach facilitates easier and more reliable detection and identification of organic compounds, including mapping of homologue series.