Fitting (Least Squares) Gallery¶
The mrsimulator library is easily integrable with other python-based libraries. In the following examples, we illustrate the use of LMFIT non-linear least-squares minimization python package to fit a simulation object to experimental dataset.
1D Dataset Fitting¶
³¹P MAS NMR of crystalline Na2PO4 (CSA)
³¹P static NMR of crystalline Na2PO4 (CSA)
¹³C MAS NMR of Glycine (CSA) [960 Hz]
¹³C MAS NMR of Glycine (CSA) multi-spectra fit
1D PASS/MAT sideband order cross-section
¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)
¹¹B MAS NMR of Lithium orthoborate crystal
²⁷Al MAS NMR of YAG (1st and 2nd order Quad)
Extended Czjzek fitting of ¹³⁹La MAS NMR of La₀.₂Y₁.₈Si₂2O₇
2D Dataset Fitting¶
NiCl₂.2D₂O, ²H (I=1) Shifting-d echo