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 MAS NMR of crystalline Na2PO4 (CSA)

³¹P static 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) [960 Hz]

¹³C MAS NMR of Glycine (CSA) multi-spectra fit

¹³C MAS NMR of Glycine (CSA) multi-spectra fit

1D PASS/MAT sideband order cross-section

1D PASS/MAT sideband order cross-section

¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)

¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)

¹¹B MAS NMR of Lithium orthoborate crystal

¹¹B MAS NMR of Lithium orthoborate crystal

²⁷Al MAS NMR of YAG (1st and 2nd order Quad)

²⁷Al MAS NMR of YAG (1st and 2nd order Quad)

²H MAS NMR of Methionine

²H MAS NMR of Methionine

¹¹⁹Sn MAS NMR of SnO

¹¹⁹Sn MAS NMR of SnO

Extended Czjzek fitting of ¹³⁹La MAS NMR of La₀.₂Y₁.₈Si₂2O₇

Extended Czjzek fitting of ¹³⁹La MAS NMR of La₀.₂Y₁.₈Si₂2O₇

Fitting a Czjzek Model

Fitting a Czjzek Model

2D Dataset Fitting

¹³C 2D MAT NMR of L-Histidine

¹³C 2D MAT NMR of L-Histidine

⁸⁷Rb 2D QMAT NMR of Rb₂SO₄

⁸⁷Rb 2D QMAT NMR of Rb₂SO₄

¹⁷O 2D DAS NMR of Coesite

¹⁷O 2D DAS NMR of Coesite

⁸⁷Rb 2D 3QMAS NMR of RbNO₃

⁸⁷Rb 2D 3QMAS NMR of RbNO₃

NiCl₂.2D₂O, ²H (I=1) Shifting-d echo

NiCl₂.2D₂O, ²H (I=1) Shifting-d echo