Advanced Elution Models

8. Advanced Elution Models#

8.1. Stochastic Dispersive Model#

from molass import get_version
assert get_version() >= '0.6.0', "This tutorial requires molass version 0.6.0 or higher."
from molass_legacy import get_version
assert get_version() >= '0.2.4', "This tutorial requires molass_legacy version 0.2.4 or higher."
from molass_data import get_version
assert get_version() >= '0.3.0', "This tutorial requires molass_data version 0.3.0 or higher."

from molass_data import SAMPLE4
from molass.DataObjects import SecSaxsData as SSD
ssd = SSD(SAMPLE4)
trimmed_ssd = ssd.trimmed_copy()
corrected_ssd = trimmed_ssd.corrected_copy()
decomposition = corrected_ssd.quick_decomposition(proportions=[3., 1.85714286, 1.])
decomposition.plot_components(title="EGH decomposition of sample4 with proportions [3, 1.86, 1]");
../../_images/166ad6d6d514593abdd22be840b03ab56374ffc4497cbbef6aa8993252f4834f.png 
sdm_decomposition = decomposition.optimize_with_model('SDM', debug=False)
sdm_decomposition.plot_components(title="SDM decomposition of sample4 from EGH result");
../../_images/7415ae6810baf22f08746d7e3a29acd80680b562c0e7ce8b58482d0b333c4858.png 
edm_decomposition = decomposition.optimize_with_model('EDM', debug=False)
edm_decomposition.plot_components(title="EDM decomposition of sample4 from EGH result");

guess_init_params: M2= 74.57597297722981
area ratio= 0.36132973107272454
guess_init_params: M2= 134.61576060205115
area ratio= 0.35559694660498437

C:\Program Files\Python312\Lib\site-packages\molass_legacy\SecTheory\Edm.py:134: RuntimeWarning: invalid value encountered in sqrt
  W = np.sqrt(np.pi*tau/RPe)
C:\Program Files\Python312\Lib\site-packages\molass_legacy\SecTheory\Edm.py:135: RuntimeWarning: invalid value encountered in sqrt
  Y = xi/(2*np.sqrt(tau/RPe))
C:\Program Files\Python312\Lib\site-packages\molass_legacy\SecTheory\Edm.py:140: RuntimeWarning: overflow encountered in exp
  numer = U*(expB - 1)*np.exp(-V)

guess_init_params: M2= 293.6976710792499
area ratio= 0.3521629344551637
../../_images/106efb698a9d9e57a6bb6cf3327a890b0982ea78d2f6c375e30d1355dc779555.png
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