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Method Selection Suite

Develop Chromatographic Methods Faster with Prediction and Optimization Software

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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
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 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.

Your dashboard for method optimization.

Find the best pH by predicting logD for each pH. Work within the green regions and avoid the red.

Peak tracking can get messy. Our peak-matching algorithm makes tracking UV peaks easier.

How (dis)similar are your columns? Use the Column Selector and pick the right columns with the help of radar graphs.

Reduce experiments by simulating chromatograms to see how the separation will look under new conditions.

How it Works

Rational, Reproducible Steps

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  • 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.
Customer Reviews
“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.”

Mel Euerby
University of Strathclyde, Visiting Professor

“We at Dow have used this tool extensively for small molecule separation and developed many methods for both in-process samples and final product.”

Binghe Gu
Dow Chemical Company

“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!”

Shabnam Sarshar
Project Manager, Medice

“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.”

Mel Euerby
University of Strathclyde, Visiting Professor

Product Features

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

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
  • 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
Deployment/Integration Options

Compatible with All Your Instruments and Techniques

  • JEOL
See All Supported Formats
More Reasons to Use Method Selection Suite

Why Take a Software-Assisted Approach to Method Development?

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Method development by trial and error can result in many wasted experiments. (And it’s incompatible with QbD principles.) By taking a rational approach, you can be confident of getting a good separation in a reasonable time, and justify your approach to others.

Software helps you with a logical approach by predicting physicochemical properties, calculating modelling equations, and optimizing. It also helps you share your results through shared databases, so your entire team can understand your project.

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What's New!

What's New in Method Selection Suite v2023

  • Improved method transfer between instruments and labs
  • Improved 2D solvent ratio optimization mode
  • Better visualization of your peaks of interest by zooming in on the adaptive time axis

Read the Full List of What’s New

Learn More about Method Selection Suite
Presentations

Data Management and Prediction to Support High Throughput Purification

J. Wang, Merck

This presentation covers how managing data more efficiently is helping Merck’s HT purification group support discovery chemistry with fast results for next-step decisions.
Presentations

Efficient, Sustainable Method Development

M. Osborne, AstraZeneca

This presentation gives an overview of AstraZeneca's sustainability goals for green laboratories and how software is being employed to help meet them.
Blog

Improve Chromatographic Separations: Consider Mobile Phase pH & Analyte pKa

Chromatography aims to separate an analyte mixture into sharp, symmetrical, and well-resolved peaks for quantitative and qualitative analysis. To do this, it is crucial to understand ionization and the ionic form(s) of analytes at a given pH. The use of predictive software tools allows quick selection of optimal conditions and helps build robustness into methods from the start.

Case Studies

Merck Simplifies and Streamlines Method Development with In Silico Modeling

Retention modeling has proven to be a successful technique in accelerating method development and optimization. Read the case study for a more detailed insight into how scientists at Merck use computer-assisted modeling to develop robust methods faster.
eBooks

4 Software Strategies to Master Method Development

How ACD/Labs Enables More Robust, Efficient Separations With the increasingly challenging demands confronted by separation scientists on their expertise, resources,…
Webinars

The Power of Chromatographic Modeling for Small and Large Molecules

G. Losacco, Merck

Are you optimizing your method development strategies? Do you want to get better results faster? In this webinar, Gioacchino Luca…
Blog

Making the Most of Traditional and Creative LC Optimization Approaches

Imad Haidar Ahmad (Merck) joined us for a webinar on how he and his team are incorporating ACD/Labs LC optimization software, Method Selection Suite, into their workflow to develop methods more efficiently.
Presentations

Mass Spectrometry and Chromatography Software Solutions for Impurity Workflows

A. Smith, ACD/Labs

This presentation explores how software can improve the accuracy and efficiency of GC, LC, and MS.
Webinars

Make the most of your LC optimization software with traditional and creative approaches

I. Haidar Ahmad, Merck

Are you making the most of your LC optimization software? Do you incorporate it seamlessly into your workflow, or is…
Podcasts

Setting the Standard: Impact of Method Standardization in Chromatography

What do a racecar and an LC/MS system have in common? They’re both sophisticated machines whose performance must be measured by applicable standards.
Blog

Recoloring chromatographic resolution maps for science and accessibility: a how-to guide

Using different color schemes in your chromatographic resolution maps can help you to see important distinctions in your data, make your figures viewable by a wider audience, and generally make your reports look more attractive. Read on as Charis Lam provides three examples of how you can customize the coloring of your resolution maps.
Articles

In silico Method Development for the Reversed-Phase Liquid Chromatography Separation of Proteins Using Chaotropic Mobile Phase Modifiers
Presentations

Mapping the Separation of Complex Modalities Enabled by Computer Assisted Chromatography Modeling

I. Haidar Ahmad, Merck

Watch the recordings from our Virtual LC & MS Symposium featuring speakers from the pharmaceutical, medical-device, and lab-software industries discussing…
Presentations

Teaching LC Optimization During the Pandemic Using ACD/Method Selection Suite

S. van Bramer, Widener University

Our first Virtual Symposium dedicated to the academic community featured presentations from invited speakers who will discuss how they use…
Posters

More efficient method development with chromatographic simulation and 3D optimization

This work demonstrates the simultaneous optimization of 3 chromatographic parameters with only 12 experiments. The use of such software tools…
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