ChromSword® Off-line: Your virtual expert in HPLC method development
ChromSword®
is a chromatographic method development
environment supporting the rapid development of separation methods in
liquid chromatography with a minimum of experimenting.
All the well established
relationships of traditional wet HPLC method development between
the
retention of compounds and chromatographic
conditions are handled for you within the
ChromSword®
program shielding you from complicated, tedious or expensive method development
tasks.
ChromSword®
can be used
for optimizing separations in reversed-phase, normal-phase and
ion-exchange liquid chromatography. On
the basis of a few experiments or only structural formulae of compounds,
you 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® start by using the empirical approach
A retention model is built from retention data
of
two initial chromatographic
runs at different arbitrary conditions is used to predict the best
conditions. Further experiments lead to a refinement of the model and
finally to the optimum conditions.
The procedure is based on building a
polynomial retention model
once the experimental retention data for two or more runs performed with
different concentrations of an organic solvent in a mobile phase have been
entered. After building the retention
model, the software can simulate the results of other experiments under
different concentrations of an organic solvent, thus
allowing you to find acceptable conditions.
If the structural formulae of compounds are not entered,
ChromSword®
can build the model when the experimental
retention data for two runs
performed with different concentrations of an organic solvent in a mobile phase,
a particular type of column and the solvent being used
After building the retention model, the software can simulate results of other
experiments under different concentrations of an organic solvent taking into
account the column properties. This enables you to find acceptable conditions.
Each additional run leads to the model being corrected, thus improving the
predictability.
ChromSword® start by using virtual chromatography
Using Virtual Chromatography,
ChromSword®
predicts the optimum separation conditions for
HPLC methods
without prior experiments.
Virtual Chromatography is based on a physico-chemical retention
model derived from the properties (e.g. structures) of the analytes and from column properties.
The advantage is that the experimental method optimization
procedure already starts at the theoretically predicted optimum
and the number of experiments is reduced to an absolute minimum.
Input
of structural formulae into ChromSword® using a
chemical formula editor
Creation
of a theoretical retention model based on the structural formulae of the
compounds.
The procedure is based on the building of a physico-chemical retention model when the structural formulae of compounds, the type of reversed-phase column and an organic solvent have been entered. This enables you to start computer simulation without preliminary experiments and to predict the conditions for the first experiment (first guess). The retention model will be corrected each time after the retention data for the first and the next runs have been entered.
Simulation
of the chromatogram at the predicted optimum conditions.
When building
the retention models, ChromSword®
determines the following characteristics of solutes: partial molecular volume in
water, energy of interaction with water and the correction factor for
intramolecular interaction. For solutes with determined characteristics,
initial conditions and retention behaviour can be predicted much more precisely
than from structural formulae. For unknown compounds, these characteristics can
be valuable information.
ChromSword®
calculates the partial molecular volume rather precisely;
therefore it is expedient to obtain retention values under
calibrated conditions for known structures and then to fit the
values for energy of interaction with water.
In
this case, the retention data for only
one run
need to be entered.
ChromSword® gradient optimization by virtual chromatography as well
After the retention models have been established,
ChromSword®
optimizes linear and multi-step gradient
methods in seconds using a super-fast Monte Carlo routine.
The procedure allows the user to predict retention and to
optimize the separation in gradient elution on entering retention data
and experimental conditions for two gradient runs (two linear gradients
with different slopes). To optimize the solvent
concentration or gradient profile for the best separation to be obtained
in this mode, you can also enter retention data for two isocratic runs
or for one isocratic and one gradient run. ChromSword® uses the
extremely effective
ChromSword® separation modes
-
Reversed Phase Chromatography
Composition of mobile phase (isocratic or linear & multi-step gradients), Temperature, pH value,
2-dimensional: Conc. or Gradient /T, Conc. /pH, T/pH, column combinations, ternary solvent mixtures -
-
Normal Phase Chromatography
Composition of mobile phase, Temperature -
Ion Exchange Chromatography
Buffer concentration, Temperature
