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 data.

1D Data Fitting

Figure 112 ²⁹Si 1D MAS spinning sideband (CSA)

Figure 113 ³¹P MAS NMR of crystalline Na2PO4 (CSA)

Figure 114 ³¹P static NMR of crystalline Na2PO4 (CSA)

Figure 115 ¹³C MAS NMR of Glycine (CSA) [960 Hz]

Figure 116 ¹³C MAS NMR of Glycine (CSA) multi-spectra fit

Figure 117 1D PASS/MAT sideband order cross-section

Figure 118 ¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)

Figure 119 ¹¹B MAS NMR of Lithium orthoborate crystal

Figure 120 ²⁷Al MAS NMR of YAG (1st and 2nd order Quad)

Figure 121 ²H MAS NMR of Methionine

Figure 122 ¹¹⁹Sn MAS NMR of SnO

2D Data Fitting

Figure 123 ¹³C 2D MAT NMR of L-Histidine

Figure 124 ⁸⁷Rb 2D QMAT NMR of Rb₂SO₄

Figure 125 ¹⁷O 2D DAS NMR of Coesite

Figure 126 ⁸⁷Rb 2D 3QMAS NMR of RbNO₃

Figure 127 NiCl₂.2D₂O, ²H (I=1) Shifting-d echo