Built-in Fitting Models in the models module¶

Lmfit provides several builtin fitting models in the models module. These pre-defined models each subclass from the model.Model class of the previous chapter and wrap relatively well-known functional forms, such as Gaussians, Lorentzian, and Exponentials that are used in a wide range of scientific domains. In fact, all the models are all based on simple, plain Python functions defined in the lineshapes module. In addition to wrapping a function into a model.Model, these models also provide a guess() method that is intended to give a reasonable set of starting values from a data array that closely approximates the data to be fit.

As shown in the previous chapter, a key feature of the mode.Model class is that models can easily be combined to give a composite model.CompositeModel. Thus, while some of the models listed here may seem pretty trivial (notably, ConstantModel and LinearModel), the main point of having these is to be able to use them in composite models. For example, a Lorentzian plus a linear background might be represented as:

>>> from lmfit.models import LinearModel, LorentzianModel
>>> peak = LorentzianModel()
>>> background  = LinearModel()
>>> model = peak + background


All the models listed below are one dimensional, with an independent variable named x. Many of these models represent a function with a distinct peak, and so share common features. To maintain uniformity, common parameter names are used whenever possible. Thus, most models have a parameter called amplitude that represents the overall height (or area of) a peak or function, a center parameter that represents a peak centroid position, and a sigma parameter that gives a characteristic width. Many peak shapes also have a parameter fwhm (constrained by sigma) giving the full width at half maximum and a parameter height (constrained by sigma and amplitude) to give the maximum peak height.

After a list of builtin models, a few examples of their use is given.

Peak-like models¶

There are many peak-like models available. These include GaussianModel, LorentzianModel, VoigtModel and some less commonly used variations. The guess() methods for all of these make a fairly crude guess for the value of amplitude, but also set a lower bound of 0 on the value of sigma.

GaussianModel¶

class GaussianModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Gaussian or normal distribution lineshape. (see http://en.wikipedia.org/wiki/Normal_distribution), with three Parameters: amplitude, center, and sigma. In addition, parameters fwhm and height are included as constraints to report full width at half maximum and maximum peak height, respectively.

$f(x; A, \mu, \sigma) = \frac{A}{\sigma\sqrt{2\pi}} e^{[{-{(x-\mu)^2}/{{2\sigma}^2}}]}$

where the parameter amplitude corresponds to $$A$$, center to $$\mu$$, and sigma to $$\sigma$$. The full width at half maximum is $$2\sigma\sqrt{2\ln{2}}$$, approximately $$2.3548\sigma$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

LorentzianModel¶

class LorentzianModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Lorentzian or Cauchy-Lorentz distribution function (see http://en.wikipedia.org/wiki/Cauchy_distribution), with three Parameters: amplitude, center, and sigma. In addition, parameters fwhm and height are included as constraints to report full width at half maximum and maximum peak height, respectively.

$f(x; A, \mu, \sigma) = \frac{A}{\pi} \big[\frac{\sigma}{(x - \mu)^2 + \sigma^2}\big]$

where the parameter amplitude corresponds to $$A$$, center to $$\mu$$, and sigma to $$\sigma$$. The full width at half maximum is $$2\sigma$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

VoigtModel¶

class VoigtModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Voigt distribution function (see http://en.wikipedia.org/wiki/Voigt_profile>), with four Parameters: amplitude, center, sigma, and gamma. By default, gamma is constrained to have value equal to sigma, though it can be varied independently. In addition, parameters fwhm and height are included as constraints to report full width at half maximum and maximum peak height, respectively. The definition for the Voigt function used here is

$f(x; A, \mu, \sigma, \gamma) = \frac{A \textrm{Re}[w(z)]}{\sigma\sqrt{2 \pi}}$

where

\begin{eqnarray*} z &=& \frac{x-\mu +i\gamma}{\sigma\sqrt{2}} \\ w(z) &=& e^{-z^2}{\operatorname{erfc}}(-iz) \end{eqnarray*}

and erfc() is the complimentary error function. As above, amplitude corresponds to $$A$$, center to $$\mu$$, and sigma to $$\sigma$$. The parameter gamma corresponds to $$\gamma$$. If gamma is kept at the default value (constrained to sigma), the full width at half maximum is approximately $$3.6013\sigma$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

PseudoVoigtModel¶

class PseudoVoigtModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a pseudo-Voigt distribution function (see http://en.wikipedia.org/wiki/Voigt_profile#Pseudo-Voigt_Approximation), which is a weighted sum of a Gaussian and Lorentzian distribution functions that share values for amplitude ($$A$$), center ($$\mu$$) and full width at half maximum (and so have constrained values of sigma ($$\sigma$$). A parameter fraction ($$\alpha$$) controls the relative weight of the Gaussian and Lorentzian components, giving the full definition of

$f(x; A, \mu, \sigma, \alpha) = \frac{(1-\alpha)A}{\sigma_g\sqrt{2\pi}} e^{[{-{(x-\mu)^2}/{{2\sigma_g}^2}}]} + \frac{\alpha A}{\pi} \big[\frac{\sigma}{(x - \mu)^2 + \sigma^2}\big]$

where $$\sigma_g = {\sigma}/{\sqrt{2\ln{2}}}$$ so that the full width at half maximum of each component and of the sum is $$2\sigma$$. The guess() function always sets the starting value for fraction at 0.5.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

MoffatModel¶

class MoffatModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on the Moffat distribution function (see https://en.wikipedia.org/wiki/Moffat_distribution), with four Parameters: amplitude ($$A$$), center ($$\mu$$), a width parameter sigma ($$\sigma$$) and an exponent beta ($$\beta$$).

$f(x; A, \mu, \sigma, \beta) = A \big[(\frac{x-\mu}{\sigma})^2+1\big]^{-\beta}$

the full width have maximum is $$2\sigma\sqrt{2^{1/\beta}-1}$$. The guess() function always sets the starting value for beta to 1.

Note that for ($$\beta=1$$) the Moffat has a Lorentzian shape.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

Pearson7Model¶

class Pearson7Model(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Pearson VII distribution (see http://en.wikipedia.org/wiki/Pearson_distribution#The_Pearson_type_VII_distribution), with four parameers: amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and exponent ($$m$$) in

$f(x; A, \mu, \sigma, m) = \frac{A}{\sigma{\beta(m-\frac{1}{2}, \frac{1}{2})}} \bigl[1 + \frac{(x-\mu)^2}{\sigma^2} \bigr]^{-m}$

where $$\beta$$ is the beta function (see scipy.special.beta in scipy.special). The guess() function always gives a starting value for exponent of 1.5.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

StudentsTModel¶

class StudentsTModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Student’s t distribution function (see http://en.wikipedia.org/wiki/Student%27s_t-distribution), with three Parameters: amplitude ($$A$$), center ($$\mu$$) and sigma ($$\sigma$$) in

$f(x; A, \mu, \sigma) = \frac{A \Gamma(\frac{\sigma+1}{2})} {\sqrt{\sigma\pi}\,\Gamma(\frac{\sigma}{2})} \Bigl[1+\frac{(x-\mu)^2}{\sigma}\Bigr]^{-\frac{\sigma+1}{2}}$

where $$\Gamma(x)$$ is the gamma function.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

BreitWignerModel¶

class BreitWignerModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Breit-Wigner-Fano function (see http://en.wikipedia.org/wiki/Fano_resonance>), with four Parameters: amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and q ($$q$$) in

$f(x; A, \mu, \sigma, q) = \frac{A (q\sigma/2 + x - \mu)^2}{(\sigma/2)^2 + (x - \mu)^2}$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

LognormalModel¶

class LognormalModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on the Log-normal distribution function (see http://en.wikipedia.org/wiki/Lognormal), with three Parameters amplitude ($$A$$), center ($$\mu$$) and sigma ($$\sigma$$) in

$f(x; A, \mu, \sigma) = \frac{A e^{-(\ln(x) - \mu)/ 2\sigma^2}}{x}$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

DampedOcsillatorModel¶

class DampedOscillatorModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on the Damped Harmonic Oscillator Amplitude (see http://en.wikipedia.org/wiki/Harmonic_oscillator#Amplitude_part), with three Parameters: amplitude ($$A$$), center ($$\mu$$) and sigma ($$\sigma$$) in

$f(x; A, \mu, \sigma) = \frac{A}{\sqrt{ [1 - (x/\mu)^2]^2 + (2\sigma x/\mu)^2}}$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

DampedHarmonicOcsillatorModel¶

class DampedHarmonicOscillatorModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a variation of the Damped Harmonic Oscillator (see http://en.wikipedia.org/wiki/Harmonic_oscillator), following the definition given in DAVE/PAN (see https://www.ncnr.nist.gov/dave/) with four Parameters: amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and gamma ($$\gamma$$) in

$f(x; A, \mu, \sigma, \gamma) = \frac{A\sigma}{\pi [1 - \exp(-x/\gamma)]} \Big[ \frac{1}{(x-\mu)^2 + \sigma^2} - \frac{1}{(x+\mu)^2 + \sigma^2} \Big]$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

ExponentialGaussianModel¶

class ExponentialGaussianModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model of an Exponentially modified Gaussian distribution (see http://en.wikipedia.org/wiki/Exponentially_modified_Gaussian_distribution) with four Parameters amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and gamma ($$\gamma$$) in

$f(x; A, \mu, \sigma, \gamma) = \frac{A\gamma}{2} \exp\bigl[\gamma({\mu - x + \gamma\sigma^2/2})\bigr] {\operatorname{erfc}}\Bigl(\frac{\mu + \gamma\sigma^2 - x}{\sqrt{2}\sigma}\Bigr)$

where erfc() is the complimentary error function.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

SkewedGaussianModel¶

class SkewedGaussianModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A variation of the Exponential Gaussian, this uses a skewed normal distribution (see http://en.wikipedia.org/wiki/Skew_normal_distribution), with Parameters amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and gamma ($$\gamma$$) in

$f(x; A, \mu, \sigma, \gamma) = \frac{A}{\sigma\sqrt{2\pi}} e^{[{-{(x-\mu)^2}/{{2\sigma}^2}}]} \Bigl\{ 1 + {\operatorname{erf}}\bigl[ \frac{\gamma(x-\mu)}{\sigma\sqrt{2}} \bigr] \Bigr\}$

where erf() is the error function.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

DonaichModel¶

class DonaichModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model of an Doniach Sunjic asymmetric lineshape (see http://www.casaxps.com/help_manual/line_shapes.htm), used in photo-emission, with four Parameters amplitude ($$A$$), center ($$\mu$$), sigma ($$\sigma$$), and gamma ($$\gamma$$) in

$f(x; A, \mu, \sigma, \gamma) = A\frac{\cos\bigl[\pi\gamma/2 + (1-\gamma) \arctan{(x - \mu)}/\sigma\bigr]} {\bigr[1 + (x-\mu)/\sigma\bigl]^{(1-\gamma)/2}}$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

Linear and Polynomial Models¶

These models correspond to polynomials of some degree. Of course, lmfit is a very inefficient way to do linear regression (see numpy.polyfit or scipy.stats.linregress), but these models may be useful as one of many components of composite model.

ConstantModel¶

class ConstantModel(independent_vars=['x'], prefix='', missing=None, **kwargs)

Constant model, with a single Parameter: c.

Note that this is ‘constant’ in the sense of having no dependence on the independent variable x, not in the sense of being non- varying. To be clear, c will be a Parameter that will be varied in the fit (by default, of course).

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

LinearModel¶

class LinearModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

Linear model, with two Parameters intercept and slope.

Defined as:

$f(x; m, b) = m x + b$

with slope for $$m$$ and intercept for $$b$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

QuadraticModel¶

class QuadraticModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A quadratic model, with three Parameters a, b, and c.

Defined as:

$f(x; a, b, c) = a x^2 + b x + c$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

PolynomialModel¶

class PolynomialModel(degree, independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A polynomial model with up to 7 Parameters, specfied by degree.

$f(x; c_0, c_1, \ldots, c_7) = \sum_{i=0, 7} c_i x^i$

with parameters c0, c1, ..., c7. The supplied degree will specify how many of these are actual variable parameters. This uses numpy.polyval for its calculation of the polynomial.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

Step-like models¶

Two models represent step-like functions, and share many characteristics.

StepModel¶

class StepModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Step function, with three Parameters: amplitude ($$A$$), center ($$\mu$$) and sigma ($$\sigma$$) and four choices for functional form:

• linear (the default)
• atan or arctan for an arc-tangent function
• erf for an error function
• logistic for a logistic function (see http://en.wikipedia.org/wiki/Logistic_function).

The step function starts with a value 0, and ends with a value of $$A$$ rising to $$A/2$$ at $$\mu$$, with $$\sigma$$ setting the characteristic width. The forms are

\begin{eqnarray*} & f(x; A, \mu, \sigma, {\mathrm{form={}'linear{}'}}) & = A \min{[1, \max{(0, \alpha)}]} \\ & f(x; A, \mu, \sigma, {\mathrm{form={}'arctan{}'}}) & = A [1/2 + \arctan{(\alpha)}/{\pi}] \\ & f(x; A, \mu, \sigma, {\mathrm{form={}'erf{}'}}) & = A [1 + {\operatorname{erf}}(\alpha)]/2 \\ & f(x; A, \mu, \sigma, {\mathrm{form={}'logistic{}'}})& = A [1 - \frac{1}{1 + e^{\alpha}} ] \end{eqnarray*}

where $$\alpha = (x - \mu)/{\sigma}$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

RectangleModel¶

class RectangleModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Step-up and Step-down function, with five Parameters: amplitude ($$A$$), center1 ($$\mu_1$$), center2 ($$\mu_2$$), sigma1 ($$\sigma_1$$) and sigma2 ($$\sigma_2$$) and four choices for functional form (which is used for both the Step up and the Step down:

• linear (the default)
• atan or arctan for an arc-tangent function
• erf for an error function
• logistic for a logistic function (see http://en.wikipedia.org/wiki/Logistic_function).

The function starts with a value 0, transitions to a value of $$A$$, taking the value $$A/2$$ at $$\mu_1$$, with $$\sigma_1$$ setting the characteristic width. The function then transitions again to the value $$A/2$$ at $$\mu_2$$, with $$\sigma_2$$ setting the characteristic width. The forms are

\begin{eqnarray*} &f(x; A, \mu, \sigma, {\mathrm{form={}'linear{}'}}) &= A \{ \min{[1, \max{(0, \alpha_1)}]} + \min{[-1, \max{(0, \alpha_2)}]} \} \\ &f(x; A, \mu, \sigma, {\mathrm{form={}'arctan{}'}}) &= A [\arctan{(\alpha_1)} + \arctan{(\alpha_2)}]/{\pi} \\ &f(x; A, \mu, \sigma, {\mathrm{form={}'erf{}'}}) &= A [{\operatorname{erf}}(\alpha_1) + {\operatorname{erf}}(\alpha_2)]/2 \\ &f(x; A, \mu, \sigma, {\mathrm{form={}'logistic{}'}}) &= A [1 - \frac{1}{1 + e^{\alpha_1}} - \frac{1}{1 + e^{\alpha_2}} ] \end{eqnarray*}

where $$\alpha_1 = (x - \mu_1)/{\sigma_1}$$ and $$\alpha_2 = -(x - \mu_2)/{\sigma_2}$$.

Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

Exponential and Power law models¶

ExponentialModel¶

class ExponentialModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on an exponential decay function (see http://en.wikipedia.org/wiki/Exponential_decay) with two Parameters: amplitude ($$A$$), and decay ($$\tau$$), in:

$f(x; A, \tau) = A e^{-x/\tau}$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

PowerLawModel¶

class PowerLawModel(independent_vars=['x'], prefix='', missing=None, name=None, **kwargs)

A model based on a Power Law (see http://en.wikipedia.org/wiki/Power_law>), with two Parameters: amplitude ($$A$$), and exponent ($$k$$), in:

$f(x; A, k) = A x^k$
Parameters: independent_vars (['x']) – Arguments to func that are independent variables. prefix (string, optional) – String to prepend to parameter names, needed to add two Models that have parameter names in common. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kwargs (optional) – Keyword arguments to pass to Model.

User-defined Models¶

As shown in the previous chapter (Modeling Data and Curve Fitting), it is fairly straightforward to build fitting models from parametrized Python functions. The number of model classes listed so far in the present chapter should make it clear that this process is not too difficult. Still, it is sometimes desirable to build models from a user-supplied function. This may be especially true if model-building is built-in to some larger library or application for fitting in which the user may not be able to easily build and use a new model from Python code.

The ExpressionModel allows a model to be built from a user-supplied expression. This uses the asteval module also used for mathematical constraints as discussed in Using Mathematical Constraints.

ExpressionModel¶

class ExpressionModel(expr, independent_vars=None, init_script=None, missing=None, **kws)

Model from User-supplied expression.

Parameters: expr (str) – Mathematical expression for model. independent_vars (list of strings or None, optional) – Variable names to use as independent variables. init_script (string or None, optional) – Initial script to run in asteval interpreter. missing (str or None, optional) – How to handle NaN and missing values in data. One of: ‘none’ or None: Do not check for null or missing values (default). ‘drop’: Drop null or missing observations in data. if pandas is installed, pandas.isnull is used, otherwise numpy.isnan is used. ‘raise’: Raise a (more helpful) exception when data contains null or missing values. **kws (optional) – Keyword arguments to pass to Model.

Notes

1. each instance of ExpressionModel will create and using its own version of an asteval interpreter.
2. prefix is not supported for ExpressionModel

Since the point of this model is that an arbitrary expression will be supplied, the determination of what are the parameter names for the model happens when the model is created. To do this, the expression is parsed, and all symbol names are found. Names that are already known (there are over 500 function and value names in the asteval namespace, including most Python builtins, more than 200 functions inherited from NumPy, and more than 20 common lineshapes defined in the lineshapes module) are not converted to parameters. Unrecognized name are expected to be names either of parameters or independent variables. If independent_vars is the default value of None, and if the expression contains a variable named x, that will be used as the independent variable. Otherwise, independent_vars must be given.

For example, if one creates an ExpressionModel as:

>>> mod = ExpressionModel('off + amp * exp(-x/x0) * sin(x*phase)')


The name exp will be recognized as the exponent function, so the model will be interpreted to have parameters named off, amp, x0 and phase. In addition, x will be assumed to be the sole independent variable. In general, there is no obvious way to set default parameter values or parameter hints for bounds, so this will have to be handled explicitly.

To evaluate this model, you might do the following:

>>> x = numpy.linspace(0, 10, 501)
>>> params = mod.make_params(off=0.25, amp=1.0, x0=2.0, phase=0.04)
>>> y = mod.eval(params, x=x)


While many custom models can be built with a single line expression (especially since the names of the lineshapes like gaussian, lorentzian and so on, as well as many NumPy functions, are available), more complex models will inevitably require multiple line functions. You can include such Python code with the init_script argument. The text of this script is evaluated when the model is initialized (and before the actual expression is parsed), so that you can define functions to be used in your expression.

As a probably unphysical example, to make a model that is the derivative of a Gaussian function times the logarithm of a Lorentzian function you may could to define this in a script:

>>> script = """
def mycurve(x, amp, cen, sig):
loren = lorentzian(x, amplitude=amp, center=cen, sigma=sig)
gauss = gaussian(x, amplitude=amp, center=cen, sigma=sig)
"""


and then use this with ExpressionModel as:

>>> mod = ExpressionModel('mycurve(x, height, mid, wid)',
init_script=script,
independent_vars=['x'])


As above, this will interpret the parameter names to be height, mid, and wid, and build a model that can be used to fit data.

Example 1: Fit Peaked data to Gaussian, Lorentzian, and Voigt profiles¶

Here, we will fit data to three similar line shapes, in order to decide which might be the better model. We will start with a Gaussian profile, as in the previous chapter, but use the built-in GaussianModel instead of writing one ourselves. This is a slightly different version from the one in previous example in that the parameter names are different, and have built-in default values. We will simply use:

from numpy import loadtxt
from lmfit.models import GaussianModel

x = data[:, 0]
y = data[:, 1]

mod = GaussianModel()

pars = mod.guess(y, x=x)
out  = mod.fit(y, pars, x=x)
print(out.fit_report(min_correl=0.25))


which prints out the results:

[[Model]]
Model(gaussian)
[[Fit Statistics]]
# function evals   = 23
# data points      = 401
# variables        = 3
chi-square         = 29.994
reduced chi-square = 0.075
Akaike info crit   = -1033.774
Bayesian info crit = -1021.792
[[Variables]]
sigma:       1.23218319 +/- 0.007374 (0.60%) (init= 1.35)
center:      9.24277049 +/- 0.007374 (0.08%) (init= 9.25)
amplitude:   30.3135571 +/- 0.157126 (0.52%) (init= 29.08159)
fwhm:        2.90156963 +/- 0.017366 (0.60%)  == '2.3548200*sigma'
height:      9.81457973 +/- 0.050872 (0.52%)  == '0.3989423*amplitude/max(1.e-15, sigma)'
[[Correlations]] (unreported correlations are <  0.250)
C(sigma, amplitude)          =  0.577


We see a few interesting differences from the results of the previous chapter. First, the parameter names are longer. Second, there are fwhm and height parameters, to give the full width at half maximum and maximum peak height. And third, the automated initial guesses are pretty good. A plot of the fit:

Fit to peak with Gaussian (left) and Lorentzian (right) models.

shows a decent match to the data – the fit worked with no explicit setting of initial parameter values. Looking more closing, the fit is not perfect, especially in the tails of the peak, suggesting that a different peak shape, with longer tails, should be used. Perhaps a Lorentzian would be better? To do this, we simply replace GaussianModel with LorentzianModel to get a LorentzianModel:

from lmfit.models import LorentzianModel
mod = LorentzianModel()


with the rest of the script as above. Perhaps predictably, the first thing we try gives results that are worse:

[[Model]]
Model(lorentzian)
[[Fit Statistics]]
# function evals   = 27
# data points      = 401
# variables        = 3
chi-square         = 53.754
reduced chi-square = 0.135
Akaike info crit   = -799.830
Bayesian info crit = -787.848
[[Variables]]
sigma:       1.15484517 +/- 0.013156 (1.14%) (init= 1.35)
center:      9.24438944 +/- 0.009275 (0.10%) (init= 9.25)
amplitude:   38.9728645 +/- 0.313857 (0.81%) (init= 36.35199)
fwhm:        2.30969034 +/- 0.026312 (1.14%)  == '2.0000000*sigma'
height:      10.7420881 +/- 0.086336 (0.80%)  == '0.3183099*amplitude/max(1.e-15, sigma)'
[[Correlations]] (unreported correlations are <  0.250)
C(sigma, amplitude)          =  0.709


with the plot shown on the right in the figure above. The tails are now too big, and the value for $$\chi^2$$ almost doubled. A Voigt model does a better job. Using VoigtModel, this is as simple as using:

from lmfit.models import VoigtModel
mod = VoigtModel()


with all the rest of the script as above. This gives:

[[Model]]
Model(voigt)
[[Fit Statistics]]
# function evals   = 19
# data points      = 401
# variables        = 3
chi-square         = 14.545
reduced chi-square = 0.037
Akaike info crit   = -1324.006
Bayesian info crit = -1312.024
[[Variables]]
amplitude:   35.7554017 +/- 0.138614 (0.39%) (init= 43.62238)
sigma:       0.73015574 +/- 0.003684 (0.50%) (init= 0.8775)
center:      9.24411142 +/- 0.005054 (0.05%) (init= 9.25)
gamma:       0.73015574 +/- 0.003684 (0.50%)  == 'sigma'
fwhm:        2.62951718 +/- 0.013269 (0.50%)  == '3.6013100*sigma'
height:      19.5360268 +/- 0.075691 (0.39%)  == '0.3989423*amplitude/max(1.e-15, sigma)'
[[Correlations]] (unreported correlations are <  0.250)
C(sigma, amplitude)          =  0.651


which has a much better value for $$\chi^2$$ and an obviously better match to the data as seen in the figure below (left).

Fit to peak with Voigt model (left) and Voigt model with gamma varying independently of sigma (right).

Can we do better? The Voigt function has a $$\gamma$$ parameter (gamma) that can be distinct from sigma. The default behavior used above constrains gamma to have exactly the same value as sigma. If we allow these to vary separately, does the fit improve? To do this, we have to change the gamma parameter from a constrained expression and give it a starting value using something like:

mod = VoigtModel()
pars = mod.guess(y, x=x)
pars['gamma'].set(value=0.7, vary=True, expr='')


which gives:

[[Model]]
Model(voigt)
[[Fit Statistics]]
# function evals   = 23
# data points      = 401
# variables        = 4
chi-square         = 10.930
reduced chi-square = 0.028
Akaike info crit   = -1436.576
Bayesian info crit = -1420.600
[[Variables]]
amplitude:   34.1914716 +/- 0.179468 (0.52%) (init= 43.62238)
sigma:       0.89518950 +/- 0.014154 (1.58%) (init= 0.8775)
center:      9.24374845 +/- 0.004419 (0.05%) (init= 9.25)
gamma:       0.52540156 +/- 0.018579 (3.54%) (init= 0.7)
fwhm:        3.22385492 +/- 0.050974 (1.58%)  == '3.6013100*sigma'
height:      15.2374711 +/- 0.299235 (1.96%)  == '0.3989423*amplitude/max(1.e-15, sigma)'
[[Correlations]] (unreported correlations are <  0.250)
C(sigma, gamma)              = -0.928
C(gamma, amplitude)          =  0.821
C(sigma, amplitude)          = -0.651


and the fit shown on the right above.

Comparing the two fits with the Voigt function, we see that $$\chi^2$$ is definitely improved with a separately varying gamma parameter. In addition, the two values for gamma and sigma differ significantly – well outside the estimated uncertainties. More compelling, reduced $$\chi^2$$ is improved even though a fourth variable has been added to the fit. In the simplest statistical sense, this suggests that gamma is a significant variable in the model. In addition, we can use both the Akaike or Bayesian Information Criteria (see Akaike and Bayesian Information Criteria) to assess how likely the model with variable gamma is to explain the data than the model with gamma fixed to the value of sigma. According to theory, $$\exp(-(\rm{AIC1}-\rm{AIC0})/2)$$ gives the probability that a model with AIC1 is more likely than a model with AIC0. For the two models here, with AIC values of -1432 and -1321 (Note: if we had more carefully set the value for weights based on the noise in the data, these values might be positive, but there difference would be roughly the same), this says that the model with gamma fixed to sigma has a probability less than 1.e-25 of being the better model.

Example 2: Fit data to a Composite Model with pre-defined models¶

Here, we repeat the point made at the end of the last chapter that instances of model.Model class can be added together to make a composite model. By using the large number of built-in models available, it is therefore very simple to build models that contain multiple peaks and various backgrounds. An example of a simple fit to a noisy step function plus a constant:

#!/usr/bin/env python
#<examples/doc_stepmodel.py>
import numpy as np
from lmfit.models import StepModel, LinearModel

import matplotlib.pyplot as plt

x = np.linspace(0, 10, 201)
y = np.ones_like(x)
y[:48] = 0.0
y[48:77] = np.arange(77-48)/(77.0-48)
y = 110.2 * (y + 9e-3*np.random.randn(len(x))) + 12.0 + 2.22*x

step_mod = StepModel(form='erf', prefix='step_')
line_mod = LinearModel(prefix='line_')

pars =  line_mod.make_params(intercept=y.min(), slope=0)
pars += step_mod.guess(y, x=x, center=2.5)

mod = step_mod + line_mod
out = mod.fit(y, pars, x=x)

print(out.fit_report())

plt.plot(x, y)
plt.plot(x, out.init_fit, 'k--')
plt.plot(x, out.best_fit, 'r-')
plt.show()
#<end examples/doc_stepmodel.py>


After constructing step-like data, we first create a StepModel telling it to use the erf form (see details above), and a ConstantModel. We set initial values, in one case using the data and guess() method for the initial step function paramaters, and make_params() arguments for the linear component. After making a composite model, we run fit() and report the results, which gives:

[[Model]]
(Model(step, prefix='step_', form='erf') + Model(linear, prefix='line_'))
[[Fit Statistics]]
# function evals   = 51
# data points      = 201
# variables        = 5
chi-square         = 584.829
reduced chi-square = 2.984
Akaike info crit   = 224.671
Bayesian info crit = 241.187
[[Variables]]
line_slope:       2.03039786 +/- 0.092221 (4.54%) (init= 0)
line_intercept:   11.7234542 +/- 0.274094 (2.34%) (init= 10.7816)
step_amplitude:   112.071629 +/- 0.647316 (0.58%) (init= 134.0885)
step_sigma:       0.67132341 +/- 0.010873 (1.62%) (init= 1.428571)
step_center:      3.12697699 +/- 0.005151 (0.16%) (init= 2.5)
[[Correlations]] (unreported correlations are <  0.100)
C(line_slope, step_amplitude)  = -0.878
C(step_amplitude, step_sigma)  =  0.563
C(line_slope, step_sigma)    = -0.455
C(line_intercept, step_center)  =  0.427
C(line_slope, line_intercept)  = -0.308
C(line_slope, step_center)   = -0.234
C(line_intercept, step_sigma)  = -0.139
C(line_intercept, step_amplitude)  = -0.121
C(step_amplitude, step_center)  =  0.109


with a plot of

Example 3: Fitting Multiple Peaks – and using Prefixes¶

As shown above, many of the models have similar parameter names. For composite models, this could lead to a problem of having parameters for different parts of the model having the same name. To overcome this, each model.Model can have a prefix attribute (normally set to a blank string) that will be put at the beginning of each parameter name. To illustrate, we fit one of the classic datasets from the NIST StRD suite involving a decaying exponential and two gaussians.

#!/usr/bin/env python
#<examples/doc_nistgauss.py>
import numpy as np
from lmfit.models import GaussianModel, ExponentialModel
import sys
import matplotlib.pyplot as plt

x = dat[:, 1]
y = dat[:, 0]

exp_mod = ExponentialModel(prefix='exp_')
pars = exp_mod.guess(y, x=x)

gauss1  = GaussianModel(prefix='g1_')
pars.update( gauss1.make_params())

pars['g1_center'].set(105, min=75, max=125)
pars['g1_sigma'].set(15, min=3)
pars['g1_amplitude'].set(2000, min=10)

gauss2  = GaussianModel(prefix='g2_')

pars.update(gauss2.make_params())

pars['g2_center'].set(155, min=125, max=175)
pars['g2_sigma'].set(15, min=3)
pars['g2_amplitude'].set(2000, min=10)

mod = gauss1 + gauss2 + exp_mod

init = mod.eval(pars, x=x)
plt.plot(x, y)
plt.plot(x, init, 'k--')

out = mod.fit(y, pars, x=x)

comps = out.eval_components(x=x)

print(out.fit_report(min_correl=0.5))

plt.plot(x, out.best_fit, 'r-')
plt.plot(x, comps['g1_'], 'b--')
plt.plot(x, comps['g2_'], 'b--')
plt.plot(x, comps['exp_'], 'k--')

plt.show()
#<end examples/doc_nistgauss.py>


where we give a separate prefix to each model (they all have an amplitude parameter). The prefix values are attached transparently to the models.

Note that the calls to make_param() used the bare name, without the prefix. We could have used the prefixes, but because we used the individual model gauss1 and gauss2, there was no need.

Note also in the example here that we explicitly set bounds on many of the parameter values.

The fit results printed out are:

[[Model]]
((Model(gaussian, prefix='g1_') + Model(gaussian, prefix='g2_')) + Model(exponential, prefix='exp_'))
[[Fit Statistics]]
# function evals   = 66
# data points      = 250
# variables        = 8
chi-square         = 1247.528
reduced chi-square = 5.155
Akaike info crit   = 417.865
Bayesian info crit = 446.036
[[Variables]]
exp_amplitude:   99.0183282 +/- 0.537487 (0.54%) (init= 162.2102)
exp_decay:       90.9508859 +/- 1.103105 (1.21%) (init= 93.24905)
g1_sigma:        16.6725753 +/- 0.160481 (0.96%) (init= 15)
g1_center:       107.030954 +/- 0.150067 (0.14%) (init= 105)
g1_amplitude:    4257.77319 +/- 42.38336 (1.00%) (init= 2000)
g1_fwhm:         39.2609139 +/- 0.377905 (0.96%)  == '2.3548200*g1_sigma'
g1_height:       101.880231 +/- 0.592170 (0.58%)  == '0.3989423*g1_amplitude/max(1.e-15, g1_sigma)'
g2_sigma:        13.8069484 +/- 0.186794 (1.35%) (init= 15)
g2_center:       153.270100 +/- 0.194667 (0.13%) (init= 155)
g2_amplitude:    2493.41770 +/- 36.16947 (1.45%) (init= 2000)
g2_fwhm:         32.5128782 +/- 0.439866 (1.35%)  == '2.3548200*g2_sigma'
g2_height:       72.0455934 +/- 0.617220 (0.86%)  == '0.3989423*g2_amplitude/max(1.e-15, g2_sigma)'
[[Correlations]] (unreported correlations are <  0.500)
C(g1_sigma, g1_amplitude)    =  0.824
C(g2_sigma, g2_amplitude)    =  0.815
C(exp_amplitude, exp_decay)  = -0.695
C(g1_sigma, g2_center)       =  0.684
C(g1_center, g2_amplitude)   = -0.669
C(g1_center, g2_sigma)       = -0.652
C(g1_amplitude, g2_center)   =  0.648
C(g1_center, g2_center)      =  0.621
C(g1_sigma, g1_center)       =  0.507
C(exp_decay, g1_amplitude)   = -0.507


We get a very good fit to this problem (described at the NIST site as of average difficulty, but the tests there are generally deliberately challenging) by applying reasonable initial guesses and putting modest but explicit bounds on the parameter values. This fit is shown on the left:

One final point on setting initial values. From looking at the data itself, we can see the two Gaussian peaks are reasonably well separated but do overlap. Furthermore, we can tell that the initial guess for the decaying exponential component was poorly estimated because we used the full data range. We can simplify the initial parameter values by using this, and by defining an index_of() function to limit the data range. That is, with:

def index_of(arrval, value):
"return index of array *at or below* value "
if value < min(arrval):  return 0
return max(np.where(arrval<=value)[0])

ix1 = index_of(x,  75)
ix2 = index_of(x, 135)
ix3 = index_of(x, 175)

exp_mod.guess(y[:ix1], x=x[:ix1])
gauss1.guess(y[ix1:ix2], x=x[ix1:ix2])
gauss2.guess(y[ix2:ix3], x=x[ix2:ix3])


we can get a better initial estimate. The fit converges to the same answer, giving to identical values (to the precision printed out in the report), but in few steps, and without any bounds on parameters at all:

[[Model]]
((Model(gaussian, prefix='g1_') + Model(gaussian, prefix='g2_')) +  Model(exponential,  prefix='exp_'))
[[Fit Statistics]]
# function evals   = 48
# data points      = 250
# variables        = 8
chi-square         = 1247.528
reduced chi-square = 5.155
Akaike info crit   = 417.865
Bayesian info crit = 446.036
[[Variables]]
exp_amplitude:   99.0183281 +/- 0.537487 (0.54%) (init= 94.53724)
exp_decay:       90.9508862 +/- 1.103105 (1.21%) (init= 111.1985)
g1_sigma:        16.6725754 +/- 0.160481 (0.96%) (init= 14.5)
g1_center:       107.030954 +/- 0.150067 (0.14%) (init= 106.5)
g1_amplitude:    4257.77322 +/- 42.38338 (1.00%) (init= 2126.432)
g1_fwhm:         39.2609141 +/- 0.377905 (0.96%)  == '2.3548200*g1_sigma'
g1_height:       101.880231 +/- 0.592171 (0.58%)  == '0.3989423*g1_amplitude/max(1.e-15, g1_sigma)'
g2_sigma:        13.8069481 +/- 0.186794 (1.35%) (init= 15)
g2_center:       153.270100 +/- 0.194667 (0.13%) (init= 150)
g2_amplitude:    2493.41766 +/- 36.16948 (1.45%) (init= 1878.892)
g2_fwhm:         32.5128777 +/- 0.439866 (1.35%)  == '2.3548200*g2_sigma'
g2_height:       72.0455935 +/- 0.617221 (0.86%)  == '0.3989423*g2_amplitude/max(1.e-15, g2_sigma)'
[[Correlations]] (unreported correlations are <  0.500)
C(g1_sigma, g1_amplitude)    =  0.824
C(g2_sigma, g2_amplitude)    =  0.815
C(exp_amplitude, exp_decay)  = -0.695
C(g1_sigma, g2_center)       =  0.684
C(g1_center, g2_amplitude)   = -0.669
C(g1_center, g2_sigma)       = -0.652
C(g1_amplitude, g2_center)   =  0.648
C(g1_center, g2_center)      =  0.621
C(g1_sigma, g1_center)       =  0.507
C(exp_decay, g1_amplitude)   = -0.507


This script is in the file doc_nistgauss2.py` in the examples folder, and the fit result shown on the right above shows an improved initial estimate of the data.