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US 9,958,423 B2Granted
Simulation of a chromatographic run
AssigneeBiotage AB
InventorErik Hallin
Life of this patent
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Abstract
The present invention relates to a method for simulating a chromatographic run on a chromatograph (5) with a computation device (3) comprising at least one processor (7) and an associated digital memory (9), wherein the chromatographic run uses a mobile phase (31) comprising a mixture of at least two eluent constituents having different chromatographic properties and forming an eluent profile (33). The invention also relates to a computer program for performing the method, and an apparatus comprising a computation device and a chromatograph for performing the method.
Claims15
A method for operating a chromatographic run on a chromatograph, wherein the chromatographic run uses a mobile phase including a mixture of at least two eluent constituents having different chromatographic properties and forming an eluent profile, the method comprising:
- simulating the chromatographic run based on executing a computation of a chromatographic model to generate a simulated peak position of a compound associated with the simulated chromatographic run and to determine respective simulated values of at least two variables of a trade-off function, the chromatographic model including a set of differential equations that model
- a progression of the eluent profile of the mobile phase relative to a stationary phase in the chromatograph,
- a relative distribution of the compound between the stationary phase and the mobile phase based on an estimated local eluent profile at a present location of the compound, and
- an elution of the compound relative to the stationary phase based on the modelled progression of the eluent profile and on said relative distribution;
- optimizing the trade-off function associated with the at least two variables, based on repeating the simulating with varying eluent profiles, to determine an optimum eluent profile that is associated with a minimized sum of numerical weights ascribed to deviations from respective particular values of the at least two variables;
- and
- controlling the chromatograph to perform the chromatographic run, based on receiving a user-initiated selection of the optimum eluent profile, such that the chromatograph runs a sample with a mobile phase including at least the compound and having an eluent profile corresponding to the optimum eluent profile.
4 more elements
An apparatus, comprising:
- a chromatograph configured to perform a chromatographic run using a mobile phase including a mixture of at least two eluent constituents having different chromatographic properties and forming an eluent profile;
- and
- a computation device configured to
- simulate the chromatographic run based on executing a computation of a chromatographic model to generate a simulated peak position of a compound associated with the simulated chromatographic run and to determine respective simulated values of at least two variables of a trade-off function, the chromatographic model including a set of differential equations that model
- a progression of the eluent profile of the mobile phase relative to a stationary phase in the chromatograph,
- a relative distribution of the compound between the stationary phase and the mobile phase based on an estimated local eluent profile at a present location of the compound, and
- an elution of the compound relative to the stationary phase based on the modelled progression of the eluent profile and on said relative distribution;
- optimize the trade-off function associated with the at least two variables, based on repeating the simulating with varying eluent profiles, to determine an optimum eluent profile that is associated with a minimized sum of numerical weights ascribed to deviations from respective particular values of the at least two variables;
- and
- control the chromatograph to perform the chromatographic run, based on receiving a user-initiated selection of the optimum eluent profile, such that the chromatograph runs a sample with a mobile phase including at least the compound and having an eluent profile corresponding to the optimum eluent profile.
7 more elements
A method for operating a chromatographic run on a chromatograph, wherein the chromatographic run uses a mobile phase including a mixture of at least two eluent constituents having different chromatographic properties and forming an eluent profile, the method comprising:
- performing a simulation of the chromatographic run based on executing a computation of a chromatographic model to generate a correspondence between a simulated peak position of a compound associated with the simulated chromatographic run and an eluent profile for the mobile phase;
- varying the simulation to determine a particular eluent profile for the mobile phase that is associated with a simulated peak position being within a tolerance limit associated with a user-indicated particular peak position;
- and
- controlling the chromatograph to perform the chromatographic run based on the particular eluent profile, such that the chromatograph runs a sample with a mobile phase including at least the compound and having an eluent profile corresponding to the particular eluent profile.
1 more element
An apparatus, comprising:
- a chromatograph configured to perform a chromatographic run using a mobile phase including a mixture of at least two eluent constituents having different chromatographic properties and forming an eluent profile;
- and
- a computation device configured to
- performing a simulation of the chromatographic run based on executing a computation of a chromatographic model to generate a correspondence between a simulated peak position of a compound associated with the simulated chromatographic run and an eluent profile for the mobile phase;
- varying the simulation to determine a particular eluent profile for the mobile phase that is associated with a simulated peak position being within a tolerance limit associated with a user-indicated particular peak position;
- and
- controlling the chromatograph to perform the chromatographic run based on the particular eluent profile, such that the chromatograph runs a sample with a mobile phase including at least the compound and having an eluent profile corresponding to the particular eluent profile.
4 more elements
Dependencies are inferred from the claim text.