https://github.com/specmicp/relax_spectrum
Fit spectrometry signals (Raman, Infrared, NMR...)
https://github.com/specmicp/relax_spectrum
Last synced: about 1 month ago
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Fit spectrometry signals (Raman, Infrared, NMR...)
- Host: GitHub
- URL: https://github.com/specmicp/relax_spectrum
- Owner: specmicp
- License: bsd-3-clause
- Created: 2020-09-20T12:41:06.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2020-09-20T12:45:19.000Z (over 4 years ago)
- Last Synced: 2024-07-31T19:25:40.886Z (9 months ago)
- Language: Python
- Size: 32.2 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
Awesome Lists containing this project
- awesome-chemistry-nmr-nuclear-magnetic-resonance - relax_spectrum - A simple package to fit spectrometry experiments (e.g. Raman, Infrared, NMR in frequency domain ...). (NMR GitHub Projects used link)
README
relax_spectrum
==============
A simple package to fit spectrometry experiments (e.g. Raman, Infrared, NMR in frequency domain ...).
Minimal example
---------------
~~~python
data = simple_csv_reader("mydata.dat")
BackgroundInteractiveBaselineFitter(data, model).fit()
peak_1 = mode.Lorentzian("1", 1, 238, 100)
peak_1.position.set_bounds(10) # +/- 10%
peak_2 = mode.Lorentzian("2", 1, 441, 50)
peak_1.position.set_bounds(10)
model.add_peaks((peak_1, peak_2))
model.unfix_scale()
fitter = LeastSquareFitter(data, model)
fitter.fit()
model.unfix_all()
fitter.fit()
print(model)
~~~
About
-----
Developed by Fabien Georget, at the [Laboratory of Construction Materials](https://www.epfl.ch/labs/lmc/), EPFL, Lausanne, Switzerland