Robust Methods in Fewer Injections | ACD/Method Selection Suite
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Expert Chromatography Software to Accelerate Method Development

Develop Better Chromatography Methods, in Less Time

ACD/Method Selection Suite streamlines method development by combining physicochemical property predictions with method optimization tools to efficiently generate robust separations.

  • Estimate the physicochemical properties of components to define superior starting conditions
  • Simulate various experimental conditions to improve methods according to Quality by Design (QbD) principles (i.e., multivariate optimization, expanding design space)
  • Optimize separations using a variety of predefined models (proteins, HILIC, etc.), or build your own
"Do you want to have fun and protect our environment through 'green' HPLC method development? 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)
  • Utilize accurate physicochemical parameter estimates (ex. pKa, logP) to select initial separation conditions (ex. pH)
    Utilize accurate physicochemical parameter estimates (ex. pKa, logP) to select initial separation conditions (ex. pH)
  • Predict experimental chromatograms to visualize the impacts of changing conditions on separations
    Predict experimental chromatograms to visualize the impacts of changing conditions on separations
  • Generate resolution maps of the entire Design of Experiment (DoE) space to identify the most robust conditions
    Generate resolution maps of the entire Design of Experiment (DoE) space to identify the most robust conditions

Develop, Optimize, Simulate, and Validate HPLC & GC Methods

The ACD/Method Selection Suite interface, including method success criteria, simulated resolution map, and predicted chromatogram
The ACD/Method Selection Suite interface, including method success criteria, simulated resolution map, and predicted chromatogram
  • Accurately predict relevant physicochemical properties of target compounds for LC (pKa, logP, etc.) and GC (boiling point, etc.) separations
  • Predict retention times for target compounds under generic methods using groups of structurally similar molecules.
  • Use the column selection tool, including both vendor and user-generated column lists, to identify the most orthogonal columns for screening experiments
  • Optimize key separation parameters, such as pH, temperature, gradient, and solvent ratio, in order to meet defined success criteria like run time, retention factor, and resolution
  • Streamline peak tracking between LC/UV (DAD, PDA) datasets using spectral similarity

Valuable Benefits of ACD/Method Selection Suite

  • Develop high-quality methods in less time with fewer injections
  • Import and analyze chromatographic data from multiple different instrument vendors
  • Store successful methods in searchable and shareable databases to improve collaboration, and avoid duplicating previous method development efforts
  • Reduce the burden of manual peak matching between runs using algorithmic peak tracking
Demonstrating algorithmic peak tracking in ACD/Method Selection Suite
Demonstrating algorithmic peak tracking in ACD/Method Selection Suite

Technique-Specific Features and Chromatographic Data Processing Capabilities

Liquid Chromatography Features

Identify the most orthogonal columns from both vendor and user-generated column lists
Compare columns visually according to radar graphs of the six Tanaka parameters.
Identify the most orthogonal columns from both vendor and user-generated column lists.

Compare columns visually according to radar graphs of the six Tanaka parameters.
Calculate the most suitable pH values for separations based on target structures
Calculate the most suitable pH values for separations based on target structures
  • Calculate pKa and logD values from structures
  • Optimize separations of complex chemical mixtures by the following parameters:
    • Gradient elution program
    • Temperature
    • Binary solvent ratio pH
    • Flow rate
    • Other user-defined parameters
  • Or employ 2D optimization modes:
    • RP Isocratic/Temperature
    • Gradient/Temperature
    • Ternary solvent ratio
    • RP Isocratic/pH
    • Gradient/pH
    • Other user-defined parameters
  • Streamline peak tracking between LC/UV (DAD, PDA) datasets using the UV-Mutual Automated Peak Matching algorithm (UV-MAP)
    • Overlay UV spectra for the same peak from different injections to ensure accuracy
  • Analyze the Suitability Limits Map alongside the Resolution Map to visualize the quality of all success criteria collectively (run time, retention factor, etc.), and not simply resolution

Gas Chromatography Features

  • Predict boiling point values from structures to define elution order
  • Use experimental boiling point values and retention times from a given separation to calculate its prediction equation, and estimate elution times for new mixtures
  • Optimize the temperature gradient using two experimental chromatograms for the same compound(s) under different conditions
Predict boiling point values based on similar structures
Predict boiling point values based on similar structures

PhysChem Prediction Features

Additional physicochemical and molecular property predictions available in Method Selection Suite:

Adsorption Coefficient (KOC) H-Bond Donors & Acceptors Parachor
Bio-Concentration Factor Index of Refraction Polar Surface Area
Density Molar Refractivity Polarizability
Freely Rotatable Bonds Molar Volume Surface Tension
Molecular Weight
  • Estimate a variety of physicochemical properties, including:
    • LogP—Octanol-water partition coefficient
    • LogD—Distribution coefficient with or without ion-pair partitioning at varying pH levels, with the ability to add custom pH levels
    • pKa—Calculate accurate acid-base ionization constants and ionic strength, and visualize the distribution of ionic forms by net charge throughout the pH scale

Resources for Method Selection Suite

Chromatography Method Optimization (1 Parameter)

Model and Optimize a single parameter (pH, Gradient concentration, temperature, etc.) for LC Seperation in less time with fewer injections. 4.0min
Play

Spectral Peak Tracking

Automatically match peaks between LC/UV (DAD, PDA) datatsets based on spectral similarity. 2.5min
Play

Chromatographers require advanced informatics solutions that offer comprehensive coverage of all method development functions. Read this eBook to learn how ACD/Labs' strategies enable compliance with Quality by Design (QbD) regulatory expectations, eliminate trial and error approaches, and provide streamlined data management throughout method development.
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What is your method development strategy? This webinar is for you if you rely on knowledge and chemical intuition to choose a starting point, or run iterative experiments to optimize methods. Let us introduce you to some simple software tools that can help you speed up method development and optimization with minimal disruption to the way you work.
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Whether you start a new method development project from scratch or with a set of standard methods do you ever wonder if you are making the best use of your expertise and resources?

Watch this webinar to see how method simulation software can help speed up routine method development giving you time to concentrate on more difficult and stimulating projects.
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Read about principles and best practices for obtaining highly precise retention time, peak width, and resolution predictions for reversed-phase LC using retention modeling software.
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Learn about adaptation of ACD/Method Selection Suite to model protein and peptide separations via RPC & IEC gradient chromatography, with the same simulation accuracy as for small molecules.
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