Method Selection Suite Overview
Your Method Development Toolbox
ACD/Method Selection Suite is your software assistant for LC and GC method development. When you want to develop methods using Quality by Design (QbD) principles, and make every experiment count, reach for Method Selection Suite to:
- Choose your starting conditions and columns
- Simulate separations under new conditions
- Optimize your chromatography with 1D, 2D, or 3D models
- Predict the retention times of new compounds
- Database successful methods for future use
Have More Confidence in Your Development Process
Start development with well-chosen conditions
- Choose a pH, solvent, and temperature that makes sense for your compound by predicting pKa, LogD, boiling point, and more.
Screen a full set of columns
- 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.
- 1 Predict the physicochemical properties of your compounds (pKa, logD, boiling point, and more). Use that information to select starting conditions.
- 2 Choose columns to screen with the Column Selector.
- 3 Run some initial experiments with the conditions above.
- 4 Use this initial data to model your separation.
- 5 Find the best conditions for your method.
“Without Method Selection Suite a lot of the students wouldn't understand chromatography very well. I’ve been using it in teaching Postgraduate courses for more than 10 years. They can investigate separation thoroughly in silico and then see the match with experimental labs. It gives them confidence in their abilities.”
“We at Dow have used this tool extensively for small molecule separation and developed many methods for both in-process samples and final product.”
“Try ACD/Method Selection Suite—it saved me a lot of time and significantly reduced consumption of materials, while deepening my method development knowledge. You'll love it!”
“My students say that the [Method Selection Suite] workshops are the highlight of the course. It’s always a pleasure to see the 'penny drop' as they suddenly understand how things they learned in theory are useful and relevant in real separations.”
Features of Method Selection Suite
- 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
- Look up Tanaka parameters of common columns
- Calculate similarity factor between columns
- Adjust similarity calculation with customizable weights for each Tanaka parameter
- Find the most dissimilar columns from a user-defined list for column screening
- Find the most similar columns for column replacement
- Visually compare columns on radar graphs and dendrograms
- Import and analyze chromatographic data from many different instrument vendors
Review the list of supported formats
- Assign chemical structures to peaks in your chromatograms
- Draw structures in the program or import from SDfile
- Pick and integrate peaks
- Correct baseline and deconvolute unresolved peaks
- Track LC/UV peaks by spectral similarity using the UV-Mutual Automated Peak Matching Algorithm
- Overlay UV spectra for easy comparison
- Create macros to automate common processing steps
- Model your separation in 1D, 2D, or 3D
- Customize equations for the best fit—linear, polynomial, inverse, or logarithmic
- View color-coded and interactive 1D, 2D, and 3D resolution maps
- Rotate maps and zoom in; scroll through slices of 3D maps and break out into interactive, interlinked 2D plots for a finer view
- See simulated chromatograms to view how compounds will separate under modelled conditions
- Evaluate modelling accuracy by comparing experimental and modelled results
- See overlay of color-coded chromatograms
- Auto-generate goodness-of-fit plot
- Immediately spot poor retention-time matches
- Optimize key LC separation parameters, including pH, temperature, gradient, solvent ratio, and flow rate
- Optimize combinations of parameters using 2D and 3D models
- Define your own suitability criteria for run time, retention factor, and resolution, to get a separation that fits your needs
- Various models including reversed-phase, HILIC, mixed mode, and protein
- Optimize GC temperature gradient from two experimental chromatograms (taken under different conditions)
- Visualize the suitability criteria across the design space using the suitability-limits map
- Click-and-drag to edit the gradient plot and see the simulated chromatogram update in real time
- Calculate prediction equation from LC or GC experimental data
- Predict retention times of new compounds from the behavior of structurally similar molecules
- Store successful methods in searchable and sharable databases
- Search databased methods by compound structures, substructures, method details, and more
- Create reports in a few clicks to document your method-development project
- Include structure assignments, method parameters, peak tables, annotations, and/or chromatograms
- Modify the report template to suit your needs
- Expand your analytical understanding by viewing data from different techniques side-by-side
- Import data from NMR, MS, IR, and more
Review the list of supported formats
- Analyze data:
- NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
- MS: Generate XICs, confirm molecular formulas, and screen spectra against spectral libraries
- Optical techniques: Correct baselines, pick peaks, and smooth
- Automate routine processing workflows