Journal
JOURNAL OF CHROMATOGRAPHY A
Volume 1508, Issue -, Pages 121-129Publisher
ELSEVIER
DOI: 10.1016/j.chroma.2017.05.065
Keywords
GC x GC-HRTOFMS; Retention time shift correction; Two-dimensional gas chromatography; High resolution mass spectrometry; Environmental mixture analysis; Peak alignment
Funding
- JSPS [JP26241026]
- Grants-in-Aid for Scientific Research [17H00796] Funding Source: KAKEN
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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 x 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 x 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 x GC-HRTOFMS. (C) 2017 Elsevier B.V. All rights reserved.
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