ChromSword® Off-line

ChromSword® Offline is a software which on the basis of few experiments or only structural formulae of compounds, can computer-simulate many chromatographic experiments with different compounds, various columns and eluents and, finally, optimize conditions with a minimum of time for the chromatographic run.

ChromSword® supports two approaches for off-line method development:

Use structural formulae and column characteristics

Use only experimental data if structural formulae are not available

First guess methods can be predicted from structural formulae and column properties. When data of few runs are used as input then method variables can be optimized:

Gradient profile

Possibility to simulate different isocratic and gradient conditions based existing data

pH

Temperature

Combination of method variables

ChromSword® includes the RP Columns Data Base with retention and selectivity characteristics for more then 200 commercially available columns experimentally calibrated in acetonitrile- and methanol-water mobile phases. You can find alternative columns for your samples with ChromSword® column data base.

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First prediction based
only on structural formula

Unique ChromSword approch let user to start computer assisted method development without experimental data by inputing stuctural formulas of analytes and applying Solvatic retention model:

where V is the molecular volume of a solute , ΔG is the energy of interaction of a solute with water, a, b and c are the parameters which are determined by the characteristics of a reversed phase column in the eluent being used.

This is a new concept and ChromSword’s unique software that supports it. 

With this approach, you work more precisely and rapidly than that based on formal linear and quadratic polynomial models but it requires that both the parameters of the solutes (volume and energy of interaction with water) and the characteristics of the reversed-phase column under experimental conditions be known.

Optimize gradient

ChromSword has the unique linear and multi-step optimisation of gradient methods using a super-fast Monte-Carlo method.

Optimizing temperatures

By analyzing the retention data, ChromSword determines, and then refines the parameters of the retention model elution for the column being used and predicts the conditions for the best separation. If you use the model with the power one, ChromSword also determines the enthalpy of sorption from the retention model:
ln  k = ln k + H / (RT) 0 D
where H is the enthalpy of sorption of a solute in kJ/mol.
R is the gas constant.

Procedure for optimizing pH in reversed-phase HPLC

When your sample contains basic or acidic compounds with ionizable atoms or groups, pH is a very effective tool for optimizing the separation. ChromSword supports two mathematical procedures for optimizing pH in reversed-phase HPLC. The first procedure is based on applying polynomials with powers up to 6 and the second procedure determines, using the retention data obtained with different pH values of a mobile phase, the nature of solutes (neutral, acidic, basic) their pK value and then builds their retention models.

Optimizing two variables simultaneously

Optimization of two variables is an effective tool for improving and development of HPLC methods. ChromSword provides all necessary interface and mathematical procedures for optimization of two chromatographic variables simultaneously. The following two variables can be optimize with ChromSword:

We support following LC hardware vendors

We prefer marked vendors

software for Agilent
software for Hitachi
Thermo Scientific HPLC software
Waters HPLC software