ACD/Method Development Suite for LC/MS

Key Capabilities

ACD/Method Development Suite for LC/MS is a complete package of ACD/Labs tools for databasing, sharing, processing, and optimizing chromatographic applications (HLPC, GC, CE) and for developing new separation methods based on chemical structures and retained chromatographic knowledge.

With ACD/Labs software, the starting point is simple, and the work-up progresses easily and logically:

• Retrieve previous separation methods from the ACD/Chromatography Applications Database, or your own database of separations:
  • Perform a simple structure, substructure, or structure similarity search of the database to retrieve methods for compounds similar to those in your sample.
  • Perform a Chromatographic Smart Search to not only retrieve separations of similar compounds, but also to estimate the retention times and evaluate the suitability of the found separations for your novel compounds.
  • Additionally, search the database(s) by method parameters, or other user data.
• Chose a stationary phase on the basis of the chemical structures of analytes.
• Predict retention times so that archived separations can be evaluated and modified before the first injection.
• Optimize for pH based solely on analyte structure. Accurate structure-based pK_a prediction algorithms are incorporated into ACD/LC Simulator.
• Process and collate many types of chromatographic data, including:
  • LC/MS
  • LC/UV (PDA, DAD)
  • Single UV-wavelength chromatograms
• Automatically match peaks between injections, or between runs, based on spectral similarity
  • For LC/UV datasets
  • For LC/MS datasets
• Manage and summarize your method development project:
  • Manage your project, not your samples. See a dashboard overview of your project, and dig down into the original data when necessary
  • View a collapsible Table of Peaks which summarizes your injections
  • Manage and summarize composite samples, and visualize composite chromatograms
  • Store your experimental data and LC Simulator predictions in one place, to quickly understand the rationale behind your experiments
  • View chromatograms and UV-spectra or mass spectra alongside your peak tables
• Systematically optimize method parameters, including stationary phase selection, reverse phase and normal phase solvent components, multi-step gradients, temperature, and more, providing more efficient method development resulting in faster, more robust separations.
• Use the Method Development Assistant to guide your method development project, and suggest the next experiment based on ACD/LC Simulator optimization
• Transfer data seamlessly from experiment to prediction. The ability to import chromatograms from a variety of instrument data formats means that you do not need to type retention times. Data transfer is convenient and accurate
• Easily communicate results with your colleagues. After you have optimized the separation, you will have a simple, inclusive file containing an assigned chromatogram with method, chromatographic data, and chemical structures. You can now e-mail this file to colleagues or store it in a database for future use
• Share your databases so that many labs within the same organization can share separations in a searchable, useful fashion. Build a company-wide repository of chromatographic knowledge

ACD/Method Development Suite for LC/MS includes fully integrated:

• ACD/Method Development Suite for LC/UV, which includes:
  • ACD/ChromManager (including ACD/ChromProcessor; ACD/Chromatography Applications Database; and ACD/ChemSketch)
  • ACD/LC Simulator
  • ACD/GC Simulator
• ACD/MS Processor
• ACD/IntelliXtract

Please refer to the specific product descriptions for further detail.

ACD/Method Development Suite for LC/MS is fully integrated with ACD/SpecManager, which allows you to store all chromatographic and spectral data (MS, NMR, IR, UV-Vis, etc.) together in one database and view/retrieve data within one interface.

ACD/Method Development Suite for LC/UV is also available for chromatographers that do not need LC/MS data support at this time. View a comparison of ACD/Method Development Suite for LC/MS and ACD/Method Development Suite for LC/UV.

ACD/Method Development Suite for LC/MS also features enhanced integration with ACD/LogP DB: experimental chromatographic data can be transferred into an ACD/LogP database for training, transforming retention times into logP/logD values.