Public Member Functions
BioLCCC::ChromoConditions Class Reference

A ChromoConditions instance describes conditions of chromatography. More...

#include <chromoconditions.h>

List of all members.

Public Member Functions

 ChromoConditions (double iColumnLength=150.0, double iColumnDiameter=0.075, double iColumnPoreSize=100.0, Gradient iGradient=Gradient(0.0, 50.0, 60.0), double iSecondSolventConcentrationA=2.0, double iSecondSolventConcentrationB=80.0, double iDelayTime=0.0, double iFlowRate=0.0003, double iDV=0.0, double iColumnRelativeStrength=1.0, double iColumnVpToVtot=0.5, double iColumnPorosity=0.9, double iTemperature=293.0) throw (ChromoConditionsException)
 Constructs a custom ChromoConditions object.
double columnLength () const
 Returns the length of the column in mm.
void setColumnLength (double newColumnLength) throw (ChromoConditionsException)
 Sets the length of the column in mm.
double columnDiameter () const
 Returns the internal diameter of the column in mm.
void setColumnDiameter (double newColumnDiameter) throw (ChromoConditionsException)
 Sets the internal diameter of the column in mm.
double columnPoreSize () const
 Returns the size of the pores in angstroms.
void setColumnPoreSize (double newColumnPoreSize) throw (ChromoConditionsException)
 Sets the size of the pores in angstroms.
double columnVpToVtot () const
 Returns the ratio of the volume of pores to the total column volume.
void setColumnVpToVtot (double newColumnVpToVtot) throw (ChromoConditionsException)
 Sets the ratio of the volume of pores to the total column volume.
double columnPorosity () const
 Returns the porosity of a column.
void setColumnPorosity (double newColumnPorosity) throw (ChromoConditionsException)
 Sets the porosity of a column.
double columnTotalVolume () const
 Returns the total volume of a column.
double columnInterstitialVolume () const
 Returns the interstitial or interparticle volume of a column.
double columnPoreVolume () const
 Returns the pore or intraparticle volume of a column.
double temperature () const
 Returns the temperature of the column in kelvin degrees.
void setTemperature (double newTemperature) throw (ChromoConditionsException)
 Sets the temperature of the column in kelvin degrees.
double columnRelativeStrength () const
 Returns the relative strength of the adsorbent.
void setColumnRelativeStrength (double newColumnRelativeStrength)
 Sets the relative strength of the adsorbent.
double flowRate () const
 Returns the flow rate in ml/min.
void setFlowRate (double newFlowRate) throw (ChromoConditionsException)
 Sets the flow rate in ml/min.
double dV () const
 Returns the step of integration over volume in ml.
void setDV (double newDV) throw (ChromoConditionsException)
 Sets the step of integration over volume in ml.
double delayTime () const
 Returns the delay time.
void setDelayTime (double newDelayTime)
 Sets the delay time.
double secondSolventConcentrationA () const
 Returns the concentration of the second solvent in component A.
void setSecondSolventConcentrationA (double newSecondSolventConcentrationA) throw (ChromoConditionsException)
 Sets the concentration of the second solvent in component A.
double secondSolventConcentrationB () const
 Returns the concentration of the second solvent in component B.
void setSecondSolventConcentrationB (double newSecondSolventConcentrationB) throw (ChromoConditionsException)
 Sets the concentration of the second solvent in component B.
Gradient gradient () const
 Returns the elution gradient.
void setGradient (Gradient newGradient) throw (ChromoConditionsException)
 Sets the elution gradient.
bool mixingCorrection () const
 Returns the state of mixing correction.
void setMixingCorrection (bool flag)
 Enable/disable the correction for solvent mixing in the column.
const std::vector< double > & SSConcentrations () const
 Returns a time series of the second solvent concentration in the column.

Detailed Description

A ChromoConditions instance describes conditions of chromatography.

An instance of ChromoConditions manages all the parameters of chromatographic equipment. It contains:

Definition at line 37 of file chromoconditions.h.


Constructor & Destructor Documentation

BioLCCC::ChromoConditions::ChromoConditions ( double  iColumnLength = 150.0,
double  iColumnDiameter = 0.075,
double  iColumnPoreSize = 100.0,
Gradient  iGradient = Gradient(0.0, 50.0, 60.0),
double  iSecondSolventConcentrationA = 2.0,
double  iSecondSolventConcentrationB = 80.0,
double  iDelayTime = 0.0,
double  iFlowRate = 0.0003,
double  iDV = 0.0,
double  iColumnRelativeStrength = 1.0,
double  iColumnVpToVtot = 0.5,
double  iColumnPorosity = 0.9,
double  iTemperature = 293.0 
) throw (ChromoConditionsException)

Constructs a custom ChromoConditions object.

Default values are the same as for standardChromoConditions.

Definition at line 9 of file chromoconditions.cpp.


Member Function Documentation

double BioLCCC::ChromoConditions::columnLength ( ) const

Returns the length of the column in mm.

Note that it is the length of the area filled with an adsorbent.

Definition at line 42 of file chromoconditions.cpp.

double BioLCCC::ChromoConditions::columnPorosity ( ) const

Returns the porosity of a column.

Porosity of a column describes which part of the column in not filled with a solid phase. This part is made up by pores and interstitial volume.

Definition at line 116 of file chromoconditions.cpp.

double BioLCCC::ChromoConditions::columnRelativeStrength ( ) const

Returns the relative strength of the adsorbent.

All the adsorption energies are multiplied by the relative strength of the column. Please, check the BioLCCC theory for the further details of implementation.

Definition at line 169 of file chromoconditions.cpp.

double BioLCCC::ChromoConditions::delayTime ( ) const

Returns the delay time.

Delay time is simply added to a calculated retention time.

Definition at line 219 of file chromoconditions.cpp.

double BioLCCC::ChromoConditions::dV ( ) const

Returns the step of integration over volume in ml.

The main equation of chromatography includes the integration over retention volume. This parameter describes the step of this intergration. The physical interpretation could be a volume of the pump mixer.

Note that if the dV is set to zero, than it is assumed to be equal to flowRate*1 min/20.

Definition at line 196 of file chromoconditions.cpp.

void BioLCCC::ChromoConditions::setColumnLength ( double  newColumnLength) throw (ChromoConditionsException)

Sets the length of the column in mm.

Note that it is the length of the area filled with an adsorbent.

Definition at line 47 of file chromoconditions.cpp.

void BioLCCC::ChromoConditions::setColumnPorosity ( double  newColumnPorosity) throw (ChromoConditionsException)

Sets the porosity of a column.

Porosity of a column describes which part of the column in not filled with a solid phase. This part is made up by pores and interstitial volume.

Definition at line 121 of file chromoconditions.cpp.

void BioLCCC::ChromoConditions::setColumnRelativeStrength ( double  newColumnRelativeStrength)

Sets the relative strength of the adsorbent.

All the adsorption energies are multiplied by the relative strength of the column. Please, check the BioLCCC theory for the further details of implementation.

Definition at line 174 of file chromoconditions.cpp.

void BioLCCC::ChromoConditions::setDelayTime ( double  newDelayTime)

Sets the delay time.

Delay time is simply added to a calculated retention time.

Definition at line 224 of file chromoconditions.cpp.

void BioLCCC::ChromoConditions::setDV ( double  newDV) throw (ChromoConditionsException)

Sets the step of integration over volume in ml.

The main equation of chromatography includes the integration over retention volume. This parameter describes the step of this intergration. The physical interpretation could be a volume of the pump mixer.

Note that if the dV is set to zero, than it is assumed to be equal to flowRate * 1 min / 20.

Definition at line 208 of file chromoconditions.cpp.


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