Method Selection Suite is a software assistant designed to streamline LC and GC method development. It enables users to develop methods using Quality by Design (QbD) principles, ensuring each experiment is valuable. The software facilitates the selection of optimal starting conditions and columns, simulates separations under varying conditions, and optimizes chromatography using 1D, 2D, or 3D models. It also predicts retention times for new compounds and allows for the creation of a database of successful methods for future reference. By predicting physicochemical properties such as pKa, LogD, and boiling point, the software aids in choosing appropriate pH, solvent, and temperature. The Column Selector helps explore a range of chemistries to find the most effective retention mechanism. Simulation capabilities reduce the number of experiments needed by visualizing chromatograms under different conditions, and optimization can be performed in 1D, 2D, or 3D, with customizable modeling equations to ensure accuracy. The software also enhances the likelihood of method robustness by providing a rational approach and visual understanding of the design space. Peak tracking is simplified with a peak-matching algorithm, and the Column Selector uses radar graphs to illustrate column similarities and differences.

Features & Benefits

• Confidence in Development Process
  • Start development with well-chosen conditions by predicting pKa, LogD, boiling point, and more.
• Column Screening
  • Explore a range of chemistries by using the Column Selector to pick orthogonal columns and find the most effective retention mechanism.
• Optimize Methods with Fewer Experiments
  • Minimize experiments by using simulation to determine how the chromatogram would look under different conditions. Find the optima in a few clicks.
• Produce 3D Models That Fit Reality
  • Optimize in 1D, 2D, or 3D. Ensure the model fits your experiments by customizing the modelling equations.
• Increase Chances of Method Robustness
  • Get better chances of passing robustness tests by starting with a rational approach and visually understanding your design space.
• Physicochemical Property Prediction
  • Predict physical properties from chemical structures.
  • pKa, boiling point, logP, logD (for any pH), adsorption coefficient, bio-concentration factor, density, freely rotatable bonds, H-bond donors and acceptors, index of refraction, molar refractivity, molar volume, molecular weight, parachor, polar surface area, polarizability, and surface tension
  • Graph logD and percent ionization vs. pH to find the best pH for development
  • See ‘good’ vs. ‘bad’ pH regions on color-coded plot