Numerical Simulation and Experimental Validation of Calibrant-Loaded Extraction Phase Standardization Approach

Area of Science:

• Analytical Chemistry
• Chemical Engineering
• Computational Modeling

Background:

• Accurate quantification of analytes in complex samples is crucial for various scientific disciplines.
• Traditional calibration methods can be sensitive to variations in sample matrices and environmental conditions.
• The need for robust analytical techniques that can handle diverse sample types and volumes is increasing.

Purpose of the Study:

• To investigate the kinetics of calibrant release and analyte uptake using a finite-element analysis (FEA) model.
• To evaluate the performance of the calibrant-loaded extraction phase (CL-EP) method under varying sample conditions.
• To demonstrate the CL-EP method's capability for determining both total and free analyte concentrations.

Main Methods:

• Finite-element analysis (FEA) using COMSOL Multiphysics software.
• Simulation of calibrant release and analyte uptake kinetics.
• Investigation of sample volume, fluid flow velocity, temperature, and matrix effects on calibration performance.
• Experimental validation of simulation results.

Main Results:

• FEA simulations accurately predicted CL-EP method performance under various environmental conditions.
• The CL-EP method demonstrated suitability for samples with varying fluid flow, temperature, and matrix components.
• The approach allows for determination of both total and free concentrations from a single experiment.
• CL-EP combined with external calibrations enables automation and corrects for sample preparation and matrix effects.

Conclusions:

• The CL-EP method, validated by FEA and experimental data, is a robust technique for analyte quantification.
• This method is adaptable to diverse sample environments and volumes, including very small samples.
• CL-EP offers a versatile platform for accurate and automated chemical analysis.