ACD/LC Simulator

What's New

Version 10.0 to 11.0

• Several changes to improve the quality of LC/UV peak picking and baseline correction
  • Define a minimal wavelength for processing
  • Exclude the solvent front
  • Virtual separation parameter
  • Output calculated values, like peak quality, solvent similarity, and concentration (%), to the Table of Peaks, to help with further optimization of LC/UV processing
• New features to improve the quality of peak matching
  • Specify the minimum number of injections in which a component must be present in order to be relevant
• Overlay UV spectra for comparison of peaks across injections with the new Circles tool

Download a PDF copy of the expanded details on What's New with ACD/LC Simulator, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

Easier transfer of information from ACD/ChromProcessor to ACD/LC Simulator:

• Automated spectral-based peak matching for LC/UV (PDA, DAD) datasets for easier data reconciliation prior to method optimization
• Automatic attachment of chemical structures from an SDfile to labeled chromatographic peaks
• Automatic attachment of chemical structures to chromatograms by sample name

LC/UV Processing:

• Peak picking for LC/UV (DAD, PDA) datafiles, not simply the Total Absorbance Chromatogram as in previous versions
  • Retention time, peak height, and wavelength of the peak maximum in the UV-spectrum are added to the Table of Peaks
  • UV-spectrum is retained
• Automatic baseline correction for LC/UV datafiles removes the spectrum of the solvent background
• Peak picking now available for Single UV-Trace(s), not simply the Total Absorbance Chromatogram
• Transfer peak information from one LC/UV dataset to another with the Manual Peak Matching tool

Enhancements to file import:

• Method parameters may now be imported directly from 32-bit Agilent ChemStation files
• Import is now available for Waters Empower 2 files
  • Includes direct import of LC/UV (PDA) files
• Direct import of HPLC parameters and gradient program(s) from Waters MassLynx LC/UV (PDA) files
• Direct import of HPLC parameters and gradient program(s) from Agilent ChemStation LC/UV (DAD) files

Version 8.0 to 9.0

• ACD/LC Simulator now includes ACD/GC Simulator for gas chromatography method development and optimization. See the ACD/GC Simulator product page for a full description of capabilities.
• Gradient information is now retained in any optimization mode used to optimize Solvent B. Previous versions of ACD/LC Simulator did not retain gradient information in isocratic optimization modes.
• The priority of elution factors in 2D optimization modes may now be swapped, without the need to create a new prediction model.
• ACD/ChromProcessor, included with LC Simulator, now supports direct parameter import for Agilent ChemStation data, reducing the amount of manual data input.

Version 7.0 to 8.0

A prominent new feature of ACD/LC Simulator is the ability to predict analyte pK_a values prior to method development. This new capability, which brings chromatographic method development to a new level, enables chromatographers to make expert selection of the mobile phase pH based on the chemical structures or substructures of their ionizable compounds. Prediction of pK_a values is enabled by the industry standard ACD/pK_a DB algorithm.

Among other new significant features added to the version 8.0 release of ACD/LC Simulator are:

• New "Suggest Gradient" tool, useful for gradient optimization and development. This new function, which can be used both before and during experimentation, suggests the next series of gradient separations to test, thereby considerably facilitating the overall gradient optimization process.
• Ability to view and compare experimental chromatograms in a table to evaluate parameters of separation such as resolution or run time side-by-side.
• Enhanced optimization modes that can use up to 64 experimental chromatograms to develop the best separation conditions.
• Additional convenience features, for example, expanded Detector area in the HPLC Parameters tab (Data Input dialog box) to record more detector parameters.

Version 6.0 to 7.0

We are continuously updating and refining our high performance chromatography software according to information received from our key scientific advisors, collaborators, and users across all disciplines.

ACD/LC Simulator version 7.0 has many new features. You can:

• Increase versatility by simultaneously using 1 to 25 experimental chromatograms. There is no need to have chromatograms for each pair of optimized elution parameters in 2D Optimization Mode.
• Build nonlinear elution models for all peaks for gradient chromatograms. This unique to ACD/LC Simulator feature allows you to create accurate HPLC elution models since linear models only apply to narrow concentration ranges.
• Generate the most suitable HPLC gradient program using the new Gradient Program Generator.
• Review experimental points on 1D and 2D Resolution Maps to help focus on the areas relevant for future experimentation.
• Easily transfer a series of chromatograms from ACD/ChromManager to the Prediction mode of ACD/LC Simulator.
• E-mail documents and history files directly from ACD/GC Simulator using the toolbar or menu.
• Simplify and accelerate tasks with:
  • Increased popup menu functionality that permits fast and efficient predictions;
  • Customizable columns and pages in all data input dialog boxes.

Version 5.0 to 6.0

ACD/LC Simulator now includes new enhanced features and options as compared to the previous version.

Optimization mode is improved:

• New 2-D optimization modes and corresponding resolution maps are added, including:
  • RP Isocratic/Temperature
  • Gradient /Temperature
  • RP Isocratic/pH
  • Gradient/pH.
• Optimization on custom parameters is now available. New 1-D and 2-D optimization modes allow you to define functional dependence of retention time on one or two parameters of your choice. This function is especially helpful for development of new chromatographic methods, when the optimized parameters may radically differ from the ones in present use.
• Suitability Map is added. This option is now available for 1-D and 2-D Optimization modes, defining the quality of the proposed separation with regard to Suitable and Minimal Resolution, Robustness, Suitable and Maximal Run Time, Suitable and Minimal k', and Column Stability.
• Resolution Maps can be optimized on the Robustness of separation. This function allows you to foresee the deterioration of resolution due to a possible error in preparation of the liquid phase in Isocratic mode or due to the rapid changes in liquid phase composition under Gradient mode.
• Enhanced customization is available for Resolution Maps. This allows you to lock up the resolution range within practically significant values (0-3 is recommended), specify required retention time range for all or selected compounds, as well as to view in detail the resolution map section of interest.

Prediction mode is substantially enhanced. New features include:

• Hold Equation option to avoid recalculation of the prediction equation for frequently used chromatograms.
• Ability to copy/paste the prediction equation from/into the ACD/ChromManager to enable the Chromatographic Smart Search option available for ACD/ Method Development Suite.
• Ability to select physicochemical parameters (logP/logD, MV, MR, MW) for calculation of predicting equation.

Version 4.5 to 5.0

• New button added, for easy access to ACD/ChromManager 5.0.
• Improved algorithm for the prediction of certain classes of compounds: alpha-amino acids, triazine derivatives, melamine derivatives, and 2-sulfanilamidothiazole derivatives.
• The speed for optimization of gradient has increased by an order of magnitude.
• Fully integrated with ACD/ChemSketch 5.0, including ability to write PDF files.
• 3D maps viewable in full color display

Version 4.0 to 4.5

• Automatic optimization of Gradient Program.
  • automatic optimization of One Step Gradient Program
  • automatic optimization of any point in Complex Gradient Program
  • automatic addition of point into any existing Gradient Program
• Building of 3D Resolution Map after automatic Gradient Program optimization.
• Integration with Millennium³² of Waters (possibility to import experimental chromatographic data directly from Millennium³²).
• System training using LogP user database and pK_a user database.

Version 3.5 to 4.0

ACD/LC Simulator provides you with interactive optimization tools for various chromatographic techniques:

• Reversed Phase (RP) Isocratic
• Normal Phase (NP) Isocratic
• Gradient

Conditions that can be optimized:

• composition of the elution buffer for RP Isocratic, NP Isocratic, and Gradient elution methods;
• temperature;
• ionic strength;
• additive concentration;
• column length;
• pH;
• particle size

and many more, depending on the parameters varied in the calibration experiments.

ACD/LC Simulator calculates a set of very important parameters characterizing the current state of the system such as pressure value, number of plates, minimal resolution and others.

A unique feature of ACD/LC Simulator is that you can sketch in an additional molecular structure at any time during the optimization procedure, and have it included in the predictions as well.

Other new features in this release of ACD/LC Simulator include:

• data can be imported from a ChromManager file containing the chromatogram and attached structures;
• two input data sets for the RP Isocratic or Programmed Gradient methods can be matched by name, structure or area;
• the resolution map summarizes the minimum distance between the two closest peaks vs. the percentage composition;
• the resolution map has an interactive marker that can be moved, to cause an immediate change in the predicted chromatogram;
• there is flexible data input and the same data can be input to RP isocratic and programmed gradient experiments;
• there is simultaneous display of the chromatogram, resolution map and gradient plot;
• you can optimize the Gradient Program with respect to length of interval or values of end-points;
• the index of retention can be calculated by two different theoretical models.