Two metrics for measuring orthogonality for two-dimensional chromatography.

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.