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Two metrics for measuring orthogonality for two-dimensional chromatography.

John Mommers1, Sjoerd van der Wal2

  • 1DSM, P.O. Box 18, 6160 MD, Geleen, the Netherlands; University of Amsterdam, Van 't Hoff Institute for Molecular Sciences, Science Park 904, 1098 XH, Amsterdam, the Netherlands.

Journal of Chromatography. A
|December 23, 2018
PubMed
Summary

New orthogonality metrics, %FIT and %BIN, improve two-dimensional chromatography column selection and method optimization. These metrics offer greater discriminative power than existing methods, aligning well with expert evaluations for enhanced analytical applications.

Keywords:
GC × GCLC × LCOrthogonalityTwo-dimensional gas chromatographyTwo-dimensional liquid chromatography

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Area of Science:

  • Analytical Chemistry
  • Chromatography

Background:

  • Orthogonality is crucial for two-dimensional chromatography (2D-LC, 2D-GC) column selection and method optimization.
  • Existing orthogonality metrics may lack sufficient discriminative power for expert-level grading.

Purpose of the Study:

  • To develop and evaluate new orthogonality metrics, %FIT and %BIN, for two-dimensional chromatography.
  • To compare the performance of %FIT and %BIN against the established Asterisks metric.

Main Methods:

  • Developed %BIN (bin counting) and %FIT (polynomial fitting) orthogonality metrics.
  • Evaluated metrics using 14 computer-generated and 2 measured LC × LC datasets.
  • Compared metric performance with expert orthogonality grading.

Main Results:

  • Both %FIT and %BIN demonstrated superior discriminative power compared to the Asterisks metric.
  • %FIT and %BIN showed good agreement with expert-assigned orthogonality scores.
  • The new metrics enhance the concurrence of expert orthogonality grading in 2D-chromatography.

Conclusions:

  • %FIT and %BIN are effective and reliable metrics for quantifying orthogonality in 2D-chromatography.
  • These metrics can aid in optimizing column selection and method development for improved analytical outcomes.
  • The developed metrics provide a more objective and consistent approach to orthogonality assessment.