Method Development Software for the Chromatography Expert

• Automatically execute experiments from AutoChrom by connecting to Agilent ChemStation, Agilent OpenLab ChemStation Edition, and Waters Empower 2 & 3
  Is my hardware compatible?
• Get suggestions for the next experiment to perform when necessary

Modelling

• Simulate a resolution map of the entire DoE space in 1D, 2D, or 3D
  • Customize equations for the best fit—linear, polynomial, inverse, or logarithmic
  • View color-coded and interactive 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 modeled conditions
• Evaluate modeling accuracy by comparing experimental and modeled results
  • See overlay of color-coded chromatograms
  • Auto-generate goodness-of-fit plot
  • Poor retention-time matches are immediately flagged in red

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
• Optimize composite chromatograms containing all peaks from multiple samples (e.g., different time points of a degradation study), so your method works for all intended purposes
• Visualize the suitability criteria across the design space using the suitability-limits map
• Edit the gradient plot and see the simulated chromatogram update in real-time

Retention-Time Prediction

• Calculate prediction equation given several compounds separated experimentally
• Predict retention times of new compounds under the same conditions (from behavior of structurally similar molecules)

• Transfer your data automatically with AutoChrom Online, or import and analyze data from many different instrument vendors
  Review the list of supported formats
• Use the Processing Wizard to speed up processing
• Assign chemical structures to peaks in your chromatograms
• Employ intelligent peak detection
• Correct peak picking and integration with manual tools as needed
• Correct baseline and deconvolute unresolved peaks
• Track peaks between chromatographic runs using UV or MS spectra
  • Define known target compounds to increase peak-assignment efficiency

• Automatically generate a list of iterative experiments for robustness testing
  • Vary parameters including flow rate, temperature, gradient, pH, buffer concentration, and solvent ratio
• Evaluate experimental conditions through built-in integration with JMP statistical software

• Predict pK_a and logD (at any pH) from compound structure
• Graph logD and percent ionization vs. pH to find the best pH for development
  • See ‘good’ vs. ‘bad’ pH regions on color-coded plot
• Estimate the pH of common buffers using the pH calculator

• 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 column to any given column for column replacement
• Visually compare columns on radar graphs and dendrograms

• Manage your projects from the dashboard overview
• View reconstructed UV and MS spectra alongside peak tables
• Use interlinked windows to focus on peaks of interest while retaining information from the full dataset

• Store successful methods in searchable and sharable databases
  • Keep experimental and modeled data in one place for easy review
  • Save raw data alongside chemical structures and processing results
• Search databased methods by compound structures, retention time, column, method details, and more
• Create reports in a few clicks to document your method-development project
  • Include development-strategy diagram, screening results, optimization results, 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