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

#include <chromoconditions.h>

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)
	Constructs a custom ChromoConditions object.

double	columnLength () const
	Returns the length of the column in mm.

void	setColumnLength (double newColumnLength)
	Sets the length of the column in mm.

double	columnDiameter () const
	Returns the internal diameter of the column in mm.

void	setColumnDiameter (double newColumnDiameter)
	Sets the internal diameter of the column in mm.

double	columnPoreSize () const
	Returns the size of the pores in angstroms.

void	setColumnPoreSize (double newColumnPoreSize)
	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)
	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)
	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)
	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)
	Sets the flow rate in ml/min.

double	dV () const
	Returns the step of integration over volume in ml.

void	setDV (double newDV)
	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)
	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)
	Sets the concentration of the second solvent in component B.

Gradient	gradient () const
	Returns the elution gradient.

void	setGradient (Gradient newGradient)
	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:

The geometry of the column.
The properties of the adsorbent: average size of the pores, porosity (i.e. percentage of volume not filled with the solid phase), (volume of pores)/(total volume of column) ratio, relative strength of adsorption.
Elution parameters: the shape of the gradient, the composition of components, flow rate, delay time.
Temperature of a column (EXPERIMENTAL).
The step of integration.

Constructor & Destructor Documentation

◆ ChromoConditions()

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`
	)

Constructs a custom ChromoConditions object.

Default values are the same as for standardChromoConditions.

Member Function Documentation

◆ columnLength()

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.

◆ columnPorosity()

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.

◆ columnRelativeStrength()

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.

◆ delayTime()

double BioLCCC::ChromoConditions::delayTime ( ) const

Returns the delay time.

Delay time is simply added to a calculated retention time.

◆ dV()

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.

◆ setColumnLength()

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

Sets the length of the column in mm.

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

◆ setColumnPorosity()

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

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.

◆ setColumnRelativeStrength()

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.

◆ setDelayTime()

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

Sets the delay time.