ACD/AutoChrom

Full List of Features

• Search the built-in ACD/Chromatography Applications Database or a database of your own methods for a suitable starting point
• 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.
• Design your method development strategy, and AutoChrom will automatically generate method sequences for:
• Agilent ChemStation
• Waters Empower 2 Software
• Specify success criteria for your method
• Create flexible method development strategies to optimize method development variables
• Update and refine strategies over the course of a project
• Design experimental waves to optimize method variables
• Select the best result of screening experiments:
• Column selection
• Mobile phase selection
• Buffer selection
• Optimize:
  • Gradient
  • Temperature
  • Combined gradient and temperature

• Import LC/UV (PDA, DAD) records associated with chromatography data from most major instrument vendors.
• Process and collate many types of chromatographic data including:
  • LC/MS
  • LC/UV (PDA, DAD)
  • Single UV-wavelength chromatograms
• Perform peak picking, smoothing, baseline correction, peak integration, and peak deconvolution on single chromatograms
• Import (export) structures from (to) an SDfile. The files can contain compound names and retention times.
• Manually assign chemical structures to peaks on your chromatogram via ACD/ChemSketch or from the table of peaks
• Automatically match peaks between injections, or between runs, based on spectral similarity for LC/UV and LC/MS datasets
• Peak labels and structures are copied from one data set to the next. If no peak labels exist, AutoChrom assigns a label to both datasets.

• Manage your project using the dashboard overview
• Dig down into the original data when necessary to review or reprocess
• 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
• Reconcile peaks across detectors, or across samples
• Automatically update all related files with chemical structures
• Ignore irrelevant peaks without deleting the information from the dataset

• Build a database of in-house methods, complete with method parameters, chromatograms, and chemical structures
• Share your databases within your organization to build a company-wide repository of chromatographic knowledge
• 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

Agilent & Waters Hardware