Pixel-by-pixel correction of retention time shifts in chromatograms from comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry

Yasuyuki Zushi, Jonas Gros, Qingping Tao, Stephen E. Reichenbach, Shunji Hashimoto, J. Samuel Arey

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

A pixel-by-pixel method for correcting retention time (RT) shifts in whole chromatograms from comprehensive two-dimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry (GC × GC-HRTOFMS) is introduced. A previously developed robust algorithm for correcting RT shifts was extended to high-resolution mass-spectral data. The performance of the new method in terms of decreasing RT shifts and peak volume changes was tested on GC × GC-HRTOFMS data. The RT shift correction algorithm, using linear interpolation for the 1st dimension and Sibson natural neighbor interpolation for the 2nd dimension, performed well for systematically shifted data acquired using two different temperature programs in terms of decreasing RT differences and alterations to the peak volumes and mass spectra. A modified RT shift correction algorithm, using Sibson natural neighbor for both dimensions, performed better for RT shifts caused by column damage, for which the original interpolation method did not appropriately correct RT shifts. Although further investigation would be required for more types of severe shifts, this study shows that the developed method is useful for correcting RT shifts with GC × GC-HRTOFMS.

Original languageEnglish (US)
Pages (from-to)121-129
Number of pages9
JournalJournal of Chromatography A
Volume1508
DOIs
StatePublished - Jul 28 2017

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Keywords

  • Environmental mixture analysis
  • GC × GC-HRTOFMS
  • High resolution mass spectrometry
  • Peak alignment
  • Retention time shift correction
  • Two-dimensional gas chromatography

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

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