Normalized peak distribution uniformity metrics for chromatographic evaluation.

Area of Science:

• Analytical Chemistry
• Chromatography
• Chemometrics

Background:

• Distribution uniformity (DU) is a metric for chromatographic peak distribution.
• The original DU formulation can yield negative values, limiting its practical application.
• Peak clustering can pose challenges for DU interpretation in separation quality assessment.

Purpose of the Study:

• Critically examine the original DU formulation's behavior.
• Propose and evaluate two revised DU formulations.
• Ensure revised DU metrics are bounded within [0,1] and physically meaningful.

Main Methods:

• Analysis of simulated chromatograms.
• Development of revised DU metrics based on inter-peak spacing dispersion.
• Sensitivity analyses using model peak systems of varying complexity.

Main Results:

• The original DU formulation exhibits limitations with peak clustering.
• Revised DU formulations provide continuous, bounded [0,1], and interpretable values.
• New metrics demonstrate robust behavior across diverse peak distribution scenarios.

Conclusions:

• Revised DU formulations enhance the assessment of chromatographic separation quality.
• The improved DU metrics offer greater practical utility, especially in complex separations.
• These advancements contribute to more reliable separation quality function (SQF) calculations.