Working with Athena Data
In this example, the working with Athena output files of type .nor is demonstrated.
Workaround for the Athena output file
- Use of the
commentoption, which allows to remove the header of the Athena-output file. Next, as separator - Use the
\\s+character, it is important to make use of theseparatoroption. - The auto-rename function of
SpectraFitchange the first column toEnergyand the second column toIntensity.
Please also check the official documentation, here. As well as, the GitHub repository, here.
About future plans for Athena
- In future, automatic detection of the file type will be implemented.
- Currently, only Athena files with one column for energy and one column for intensity are supported!
JSON
"settings": {
"decimal": ".",
"energy_start": 5440,
"energy_stop": 5520,
"comment": "#",
"infile": "athena.nor",
"outfile": "example_8",
"oversampling": false,
"separator": "\\s+",
"shift": 0,
"smooth": 0,
"verbose": 0
},
Fit of an Athena NOR file with three pseudovoigt, two gaussian, and one arcus_tanh function for edge jump. See also the model-section.
Results
JSON
{
"settings": {
"decimal": ".",
"energy_start": 5440,
"energy_stop": 5520,
"comment": "#",
"infile": "athena.nor",
"outfile": "example_8",
"oversampling": false,
"separator": "\\s+",
"shift": 0,
"smooth": 0,
"verbose": 0
},
"fitting": {
"description": {
"project_name": "Template",
"project_details": "Template for testing",
"keywords": [
"2D-Spectra",
"fitting",
"curve-fitting",
"peak-fitting",
"spectrum"
]
},
"parameters": {
"minimizer": {
"nan_policy": "propagate",
"calc_covar": true
},
"optimizer": {
"max_nfev": 1000,
"method": "leastsq"
},
"report": {
"min_correl": 0.0
}
},
"peaks": {
"1": {
"pseudovoigt": {
"amplitude": {
"max": 4,
"min": 0,
"vary": true,
"value": 1
},
"center": {
"max": 5470,
"min": 5460,
"vary": true,
"value": 5468
},
"fwhmg": {
"max": 2.75,
"min": 0.001,
"vary": true,
"value": 1.0
},
"fwhml": {
"max": 2.75,
"min": 0.001,
"vary": true,
"value": 1.0
}
}
},
"2": {
"pseudovoigt": {
"amplitude": {
"max": 4,
"min": 0,
"vary": true,
"value": 1
},
"center": {
"max": 5470,
"min": 5465,
"vary": true,
"value": 5469
},
"fwhmg": {
"max": 2.75,
"min": 0.001,
"vary": true,
"value": 1.0
},
"fwhml": {
"max": 2.75,
"min": 0.001,
"vary": true,
"value": 1.0
}
}
},
"3": {
"pseudovoigt": {
"amplitude": {
"max": 4,
"min": 0,
"vary": true,
"value": 1
},
"center": {
"max": 5480,
"min": 5470,
"vary": true,
"value": 5473
},
"fwhmg": {
"max": 3.75,
"min": 0.1,
"vary": true,
"value": 1
},
"fwhml": {
"max": 3.75,
"min": 0.1,
"vary": true,
"value": 1
}
}
},
"4": {
"gaussian": {
"amplitude": {
"max": 10,
"min": 0.1,
"vary": true,
"value": 3
},
"center": {
"max": 5485,
"min": 5475,
"vary": true,
"value": 5478
},
"fwhmg": {
"max": 4,
"min": 0.1,
"vary": true,
"value": 1
}
}
},
"5": {
"gaussian": {
"amplitude": {
"max": 10,
"min": 0.1,
"vary": true,
"value": 4
},
"center": {
"max": 5498,
"min": 5480,
"vary": true,
"value": 5483
},
"fwhmg": {
"max": 4.75,
"min": 0.1,
"vary": true,
"value": 3
}
}
},
"6": {
"gaussian": {
"amplitude": {
"max": 10,
"min": 0.1,
"vary": true,
"value": 4
},
"center": {
"max": 5498,
"min": 5493,
"vary": true,
"value": 5494
},
"fwhmg": {
"max": 4.75,
"min": 0.1,
"vary": true,
"value": 3
}
}
},
"7": {
"atan": {
"amplitude": {
"max": 5,
"min": 0,
"vary": true,
"value": 1
},
"center": {
"max": 5500,
"min": 5483,
"vary": true,
"value": 5481
},
"sigma": {
"max": 0.75,
"min": 0.001,
"vary": true,
"value": 0.01
}
}
}
}
}
}