Built-in fit functions

QtiPlot includes quick access to the most useful functions for data fitting:

Table 6-1. Built-in fit functions in QtiPlot.

BoltzmannExpDecay1ExpDecay2ExpDecay3ExpGrowthExpLin
ExpSaturationGaussAmpGaussLineLogisticLorentz
PlanckWavelengthPolynomialPsdVoigt1PsdVoigt2Rational0Rational1
Rational2ReciprocalSineSineSqr  

Line

This function is used to fit a curve which has a linear shape.

Figure 6-4. The results of a Fit Linear (Default).

The results will be given in the Log panel:

Polynomial

This function is used to fit a polynomial to data which has a curvilinear shape. It opens the Polynomial Fit Options dialog, allowing you to choose the curve to fit, the order of the polynomial function to use, the number of points of the resulting curve and the abscissa limits for the fit.

The results of the fit are displayed in the Log panel.

Figure 6-5. The results of Fit Polynomial....

ExpDecay1

This is the first order exponential decay function and is defined as: y = y0 + Ae-x/t, where A is the amplitude, t is the time constant or e-folding time and y0 is the Y offset.

ExpDecay2

This is the second order exponential decay function and is defined as: y = y0 + A1e-x/t1 + A2e-x/t2, where A1 and A2 are the amplitudes, t1 and t2 are the decay times and y0 is the Y offset.

ExpDecay3

This is the third order exponential decay function and is defined as: y = y0 + A1e-x/t1 + A2e-x/t2 + A3e-x/t3, where A1, A2 and A3 are the amplitudes, t1, t2 and t3 are the decay times and y0 is the Y offset.

ExpGrowth

This is the first order exponential growth function and is defined as: y = y0 + Aex/t, where A is the amplitude, t is the time constant and y0 is the Y offset.

ExpLin

This function is defined as: y = e-b1x/(b2 + b3*x).

ExpSaturation

The exponential saturation function is defined as: y = b1(1 - e-b2x).

PlanckWavelength

The Planck wavelength function is defined as: y = a/(x5(eb/x - 1)).

Boltzmann

This function is used to fit a curve which has a sigmoidal shape. The formula used is:

Equation 6-3. Boltzmann equation

in which A1 is the low Y limit, A2 is the high Y limit, x0 is the inflexion (half amplitude) point and dx is the width.

Figure 6-6. The results of Fit Boltzmann (sigmoidal).

Logistic

This function can be used to fit a curve which has a sigmoidal shape. The formula used is:

Equation 6-4. Logistic dose response equation

where A1 is the initial Y value, A2 is the final Y value, x0 is the inflexion point (center) and p is the power.

Figure 6-7. The results of Fit Logistic compared to Fit Boltzmann (sigmoidal).

Gauss

This function can be used to fit a curve which has a bell shape. It depends on four parameters: A (the area below the curve), w (the width), xC (the center of the bell shaped curve) and y0 (the offset along the Y-axis). The formula used in QtiPlot is described in the image below:

Figure 6-8. Gauss function with A = 5, w = 2, xc = 0 and y0 = 0.5.

The full width at half maximum (FWHM) is the width of a spectrum curve measured between those points on the Y-axis which are half the maximum amplitude. It is calculated by QtiPlot after a Gauss fit operation from the width w parameter.

GaussAmp

This function is used to fit a curve which has a bell shape. The formula used is:

Equation 6-5. GaussAmp function

where A is the amplitude, w is the width, xC is the center and y0 is the Y-values offset.

Figure 6-9. GaussAmp function with A = 2, w = 1, xc = 0 and y0 = 0.5.

Lorentz

This function is used to fit a curve which has a bell shape. The formula used is:

Equation 6-6. Lorentz equation

in which A is the area, w is the width, xc is the center and y0 is the Y-values offset.

Figure 6-10. The results of Fit Lorentzian.

PsdVoigt1

This function is a linear combination of Gaussian and Lorentzian functions:

Equation 6-7. PsdVoigt1 equation

The parameters of the PsdVoigt1 function have the following meaning: y0 is the Y-values offset, A is the area, w is the width (FWHM), xc is the center and mu is a profile shape factor.

PsdVoigt2

This function is a linear combination of Gaussian and Lorentzian functions with different FWHM:

Equation 6-8. PsdVoigt2 equation

The parameters of the PsdVoigt2 function have the following meaning: y0 is the Y-values offset, A is the area, wG is the Gaussian FWHM, wL is the Lorentzian FWHM, xc is the center and mu is a profile shape factor.

Figure 6-11. The results of Fit Pseudo-Voigt -> PsdVoigt2....

Rational0

This rational function is defined as: y = (b + cx)/(1 + ax).

Rational1

This rational function is defined as: y = (1 + cx)/(a + bx).

Rational2

This rational function is defined as: y = (a + bx)/(1 + cx + dx2).

Reciprocal

This is the two parameter linear reciprocal function, defined as: y = 1/(a + bx).

Sine

This function can be used to fit a curve which has a waveform shape. The formula used is: y = y0 + Asin[π(x - xC)/w], where y0 is the offset, A is the amplitude, xC is the phase shift and w is the period (w > 0).

Figure 6-12. Sine function with A = w = 1, y0 = xc = 0.

SineSqr

This function can be used to fit a curve which has a waveform shape. The formula used is: y = y0 + Asin2[π(x - xC)/w]

where y0 is the offset, A is the amplitude, xC is the phase shift and w is the period (w > 0).

Figure 6-13. SineSqr function with A = 2, w = 1, xC = 0 and y0 = -1.