Highly parallel simulation tool for the design of isotachophoresis experiments

Area of Science:

• Analytical Chemistry
• Separation Science
• Computational Chemistry

Background:

• Isotachophoresis (ITP) is a separation technique limited by slow simulation times and lack of ionic strength considerations in existing tools.
• Current ITP simulation software hinders experimental design due to computational demands and limited condition screening.
• A need exists for accessible, rapid tools to aid in designing ITP experiments, especially concerning analyte focusing.

Purpose of the Study:

• To introduce a novel, rapid, and highly parallelized computational tool for designing buffer electrolytes in Isotachophoresis (ITP).
• To facilitate the evaluation and identification of effective buffer chemistries for ITP experiments.
• To provide a user-friendly platform for screening a wide range of ITP experimental conditions.

Main Methods:

• Developed a browser-based steady-state solver named BEAN (Browser-based Electrolyte Analyses for ITP).
• BEAN solves coupled, non-linear integral conservation equations, incorporating ionic strength and finite ionic radius effects.
• The tool includes a searchable database of 521 electrolytes and computes 972 variations of user-defined ITP chemistries.

Main Results:

• BEAN accurately determines analyte focusing in ITP systems.
• It estimates key design parameters like zone concentrations, pH, and effective mobility.
• The tool efficiently screens numerous buffer titrations and ion mobility variations, including species with arbitrary valence.

Conclusions:

• BEAN integrates ITP steady-state equations with a parallel computational framework and web interface.
• The tool requires no license or compilation, with automatic parallel computations.
• BEAN enables rapid screening of diverse experimental conditions, significantly aiding ITP experiment design.