Fitting Examples (Least Squares)

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 58 ²⁹Si 1D MAS spinning sideband (CSA)

Figure 59 ³¹P MAS NMR of crystalline Na2PO4 (CSA)

Figure 60 ³¹P static NMR of crystalline Na2PO4 (CSA)

Figure 61 ¹³C MAS NMR of Glycine (CSA) [1940 Hz]

Figure 62 ¹³C MAS NMR of Glycine (CSA) [5000 Hz]

Figure 63 ¹³C MAS NMR of Glycine (CSA) [960 Hz]

Figure 64 1D PASS/MAT sideband order cross-section

Figure 65 ¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)

Figure 66 ¹¹B MAS NMR of Lithium orthoborate crystal

Figure 67 ²³Na MAS NMR of Nasicon

Figure 68 ²⁷Al MAS NMR of YAG (1st and 2nd order Quad)

Figure 69 ²H MAS NMR of Methionine

Figure 70 ¹¹⁹Sn MAS NMR of SnO

2D Data Fitting

Figure 71 ¹³C 2D MAT NMR of L-Histidine

Figure 72 ⁸⁷Rb 2D QMAT NMR of Rb₂SO₄

Figure 73 ¹⁷O 2D DAS NMR of Coesite

Figure 74 ⁸⁷Rb 2D 3QMAS NMR of RbNO₃

Figure 75 NiCl₂.2D₂O, ²H (I=1) Shifting-d echo

Figure 76 CoCl₂.2D₂O, ²H (I=1) Shifting-d echo