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An algorithm to calibrate ionic isotopes using data mining strategy in hyphenated chromatographic datasets from

Liang Hong1, Yaping Li2, Min He1

  • 1Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China.

Journal of Chromatography. A
|November 11, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces an AAID-IC algorithm to enhance isotopic accuracy in hyphenated instruments like GC-MS and LC-MS. The method corrects drifts, improving elemental composition determination for complex samples.

Keywords:
Data pointsHyphenated techniquesIsotope abundanceMass axisNatural referencesProfile/Bar graph

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Area of Science:

  • Analytical Chemistry
  • Mass Spectrometry
  • Chromatography

Background:

  • Analytical instruments exhibit performance limitations causing drifts between measured and true isotopic values.
  • Accurate isotopic measurements are crucial for reliable data in hyphenated techniques like Gas Chromatography-Mass Spectrometry (GC-MS) and Liquid Chromatography-Mass Spectrometry (LC-MS).

Purpose of the Study:

  • To propose and validate an Accurate Isotope Abundance and Isotope Correction (AAID-IC) algorithm for improving isotopic accuracy in hyphenated mass spectrometry.
  • To reduce systematic and random errors in mass-to-charge ratio (m/z) ions within a single analytical run.

Main Methods:

  • The AAID-IC algorithm reconstructs target isotopes in the mass-to-charge ratio (m/z) dimension using retention time (rt) data.
  • Calibration functions are established using defined calibration ions, with natural metabolites serving as internal references.
  • Corrected m/z values and isotope abundances are transformed into an ionic isotopic curve via Gaussian box transformation.

Main Results:

  • The AAID-IC algorithm effectively reduces systematic and random errors in m/z ions across various MS types and ionization methods.
  • Demonstrated improved isotopic accuracy using a herbal sample, showcasing the algorithm's applicability to complex matrices.
  • The method is effective for both profile and bar graph data in hyphenated GC/LC-MS systems.

Conclusions:

  • The AAID-IC algorithm significantly enhances the accuracy of isotopic distributions in hyphenated mass spectrometry.
  • This correction method enables more reliable deduction of elemental compositions for molecular and fragment ions.
  • The algorithm offers a robust solution for improving data quality in complex sample analysis using GC/LC-MS.