Method Selection Suite™

Develop Chromatographic Methods Faster with Prediction and Optimization Software

Predict Smarter. Develop Faster.

Trusted By Companies Worldwide

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Your Method Development Toolbox

Start Smart — Choose your starting conditions and columns and simulate separations under new conditions

Optimize Faster — Optimize your chromatography with 1D, 2D, or 3D models and predict the retention times of new compounds

Scale Your Knowledge — Database successful methods for future use

Benefits

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 pK^a, 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.

Industry Insights | Where Science Meets Strategy

Webinar

In Silico Mapped Separation Spaces for Green Method Development

Discover how Amgen leverages in silico separation space mapping to develop greener chromatographic methods. Learn how predictive modeling helps accelerate method development, support sustainability goals, and enables more efficient analytical workflows.

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Webinar

Map Your Separation Space—Before You Step Into the Lab

Discover how computer-assisted chromatography modeling accelerates method development for complex modalities. Learn how Merck use predictive retention modeling to help identify optimal separation conditions, reduce experimental effort, and improve analytical and preparative workflows—enabling faster, smarter decisions with fewer experiments.

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Webinar

Retention Modelling: Principles, Advantages and Potential Pitfalls to Avoid

Explore the principles, benefits, and potential pitfalls of retention modelling for faster, more informed chromatographic method selection. Learn how Method Selection Suite helps predict performance, optimize conditions, and reduce experimental effort during method development.

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How it Works

Simplify Your Method Development Workflow with Rational,
Reproducible Steps

Predict the physicochemical properties of your compounds (pKa, logD, boiling point, and more). Use that information to select starting conditions.
Choose columns to screen with the Column Selector.
Run some initial experiments with the conditions above.
Use this initial data to model your separation.
Find the best conditions for your method.

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Features of Method Selection Suite

Physicochemical Property Prediction

Predict physical properties from chemical structures
- pK_a, 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

Column Selection

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

Data Import and Processing

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

Modelling and Optimization

Modelling

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

Separation Optimization

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

Retention-Time Prediction

Calculate prediction equation from LC or GC experimental data
Predict retention times of new compounds from the behavior of structurally similar molecules

Databasing and Reporting

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

Multi-Technique Processing

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

Is Method Selection Suite Right For You?

	Method Selection Suite	AutoChrom
Purpose	Accelerate chromatographic method selection and optimization using predictive tools and simulation.	Provide a complete, workflow-driven chromatography method development platform—from screening to final method.
Focus	Helps scientists identify the best starting conditions with fewer experimental runs.	Guides the entire method development lifecycle with structured workflows and decision support.
Workflow	Standalone tools for property prediction, column selection, chromatogram simulation, and optimization.	Integrated project management with guided workflows, experiment planning, and documentation.
Automation	Primarily supports offline simulation and analysis after experiments are completed.	Can automate experiment execution through direct integration with compatible chromatography data systems and instruments.
Optimization	Uses predictive modeling and simulation to reduce trial-and-error during method development.	Combines predictive modeling with iterative experiment planning, automated optimization, and model refinement.
Quality by Design (QbD)	Supports QbD by helping define robust starting conditions and visualize design space.	Delivers a complete QbD workflow, including screening, optimization, robustness studies, and traceable documentation.

What Our Customers Say About Method Selection Suite

Compatible with Your Experimentation and Analysis Hardware

See All Supported Formats & Integrations

What is Method Selection Suite?

Method Selection Suite is method development software that incorporates predictive modeling, simulation, and optimization tools to help scientists develop LC and GC methods more efficiently. Instead of relying on trial-and-error experiments, users can evaluate chromatographic conditions virtually and identify optimal methods with fewer laboratory runs.

How does method development software reduce chromatography experiments compared to trial-and-error?

Method Selection Suite uses retention modelling and chromatographic simulation to predict LC and GC performance across variables like pH, temperature, solvent, and column chemistry — before lab work begins. Scientists run fewer experiments, develop methods faster, and consume fewer resources while building more robust, reproducible chromatographic methods.

Does Method Selection Suite work with data from major chromatography instrument vendors?

Does Method Selection Suite support multidimensional optimization?

Can Method Selection Suite help transfer methods between columns or instruments?

Can I reuse successful methods and build an internal knowledge base?

What makes Method Selection Suite different from other standalone chromatography simulation tools?

What ROI can laboratories expect when deploying Method Selection Suite software?

Ready to Take the Next Step?

Talk to our team

Schedule a consultation with our experts to discuss your workflow, requirements, and implementation needs

Take a Tour

See how Method Selection Suite helps you develop chromatographic methods faster with prediction and optimization software.

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Method Selection Suite™

Develop Chromatographic Methods Faster with Prediction and Optimization Software

Trusted By Companies Worldwide