nmrglue.analysis.linesh.fit_NDregion
- nmrglue.analysis.linesh.fit_NDregion(region, lineshapes, params, amps, bounds=None, ampbounds=None, wmask=None, error_flag=False, **kw)[source]
Fit a N-dimensional region.
- Parameters
- regionndarray
Region of a NMR data to fit.
- lineshape :list
List of lineshapes by label (str) or a lineshape class. See Notes for details.
- paramslist
P-length list (P is the number of peaks in region) of N-length lists of tuples where each each tuple is the optimiztion starting parameters for a given peak and dimension lineshape.
- ampslist
P-length list of amplitudes.
- boundslist
List of bounds for parameter of same shape as params. If none of the parameters in a given dimension have limits None can be used, otherwise each dimension should have a list or tuple of (min,max) or None for each parameter. min or max may be None when there is no bounds in a given direction.
- ampboundslist
P-length list of bounds for the amplitude with format similar to bounds.
- wmaskndarray, optional
Array with same shape as region which is used to weight points in the error calculation, typically a boolean array is used to exclude certain points in the region. Default of None will include all points in the region equally in the error calculation.
- centerslist
List of N-tuples indicating peak centers.
- error_flagbool
True to estimate errors for each lineshape parameter and amplitude.
- **kwoptional
Additional keywords passed to the scipy.optimize.leastsq function.
- Returns
- params_bestlist
Optimal values for lineshape parameters with same format as params input parameter.
- amp_bestlist
List of optimal peak amplitudes.
- param_errlist, only returned when error_flag is True
Estimated lineshape parameter errors with same format as params.
- amp_errlist, only returned when error_flag is True
Estimated peak amplitude errors.
- ierslist
List of interger flag from scipy.optimize.leastsq indicating if the solution was found for a given peak. 1,2,3,4 indicates that a solution was found. Other indicate an error.
Notes
The lineshape parameter:
Elements of the lineshape parameter list can be string indicating the lineshape of given dimension or an instance of a lineshape class which provide a sim method which takes two arguments, the first being the length of the lineshape the second being a list of lineshape parameters, and returns a simulated lineshape as well as a nparam method which when given the length of lineshape returns the number of parameters needed to describe the lineshape. Currently the following strings are allowed:
‘g’ or ‘gauss’ Gaussian (normal) lineshape.
‘l’ or ‘lorentz’ Lorentzian lineshape.
‘v’ or ‘voigt’ Voigt lineshape.
‘pv’ or ‘pvoight’ Pseudo Voigt lineshape
‘s’ or ‘scale’ Scaled lineshape.
The first four lineshapes (Gaussian, Lorentzian, Voigt and Pseudo Voigt) all take a FWHM scale parameter.
The following are all valid lineshapes parameters for a 2D Gaussian peak:
[‘g’,’g’]
[‘gauss’,’gauss’]
[ng.lineshapes1d.gauss(),ng.lineshapes1d.gauss()]