SpectraFit 0.2.2

Fast fitting of 2D-Spectra with established routines

SpectraFit

poet:

• Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS

Now, it is completely rewritten and is more flexible.

Scope:

• Fitting of 2d data
• Using established and advanced solver methods
• Extensibility of the fitting function
• Guarantee traceability of the fitting results
• Saving all results for publications in a CSV-format
• Saving all results in a NoSQL-format (JSON) for project management
• Having an API interface for Graph-databases

Installation:

via pip:

pip install spectrafit

Usage:

SpectraFit needs as command line tool only two things:

1. The reference data, which should be fitted.
2. The input file, which contains the initial model.

As model files json, toml, and yaml are supported. By making use of the python **kwargs feature, the input file can call most of the following functions of LMFIT. LMFIT is the workhorse for the fit optimization, which is macro wrapper based on:

1. NumPy
2. SciPy
3. uncertainties

In case of SpectraFit, we have further extend the package by:

1. Pandas
2. Statsmodels
3. numdifftools
4. Matplotlib in combination with Seaborn

poetry run spectrafit data_file.txt input_file.json

poetry run spectrafit -h
Would you like to fit ...? Enter y/n: y
usage: spectrafit [-h] [-o OUTFILE] [-i INPUT] [-ov] [-disp] [-e0 ENERGY_START] [-e1 ENERGY_STOP] [-s SMOOTH] [-sh SHIFT] [-c COLUMN COLUMN] [-sep {    ,,,;,:,|, ,s+}] [-dec {.,,}] [-hd HEADER] [-np] [-v] [-vb] infile

Fast Fitting Program for ascii txt files.

positional arguments:
  infile                Filename of the specta data

optional arguments:
  -h, --help            show this help message and exit
  -o OUTFILE, --outfile OUTFILE
                        Filename for the export, default to set to input name.
  -i INPUT, --input INPUT
                        Filename for the input parameter, default to set to 'fitting_input.toml'.Supported fileformats are: '*.json', '*.yaml', and '*.toml'
  -ov, --oversampling   Oversampling the spectra by using factor of 5; default to False.
  -disp                 Hole or splitted Table on the Screen; default to 'hole'.
  -e0 ENERGY_START, --energy_start ENERGY_START
                        Starting energy in eV; default to start of energy.
  -e1 ENERGY_STOP, --energy_stop ENERGY_STOP
                        Ending energy in eV; default to end of energy.
  -s SMOOTH, --smooth SMOOTH
                        Number of smooth points for lmfit; default to 0.
  -sh SHIFT, --shift SHIFT
                        Constant applied energy shift; default to 0.0.
  -c COLUMN COLUMN, --column COLUMN COLUMN
                        Selected columns for the energy- and intensity-values; default to 0 for energy (x-axis) and 1 for intensity (y-axis).
  -sep {        ,,,;,:,|, ,s+}, --seperator {   ,,,;,:,|, ,s+}
                        Redefine the type of seperator; default to ' '.
  -dec {.,,}, --decimal {.,,}
                        Type of decimal seperator; default to '.'.
  -hd HEADER, --header HEADER
                        Selected the header for the dataframe; default to None.
  -np, --noplot         No plotting the spectra and the fit of `spectrafit`.
  -v, --version         Display the current version of `spectrafit`.
  -vb, --verbose        Display the initial configuration parameters as a dictionary.

Documentation:

Please see the extended documentation for the full usage of SpectraFit.