Develop Chromatographic Methods Faster with Prediction and Optimization Software

• 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