mrsimulator:docs v0.8.0.dev0
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      • Fitting (Least Squares) Gallery
        • 1D Dataset Fitting
        • 2D Dataset Fitting
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Table of Contents

Introduction

  • Installation
  • Getting Started
  • Isotopomers Example
  • Least-Squares Fitting Example

User Documentation

  • Spin System
  • Spin System Distributions
  • Methods Library
  • Method
  • Simulator
  • Signal Processor
  • mrsimulator I/O

Galleries

  • Simulation Gallery
  • Fitting (Least Squares) Gallery
    • 1D Dataset Fitting
    • 2D Dataset Fitting
  • Signal Processing Gallery

Theory

  • Transition Frequency Components
  • Models

API and references

  • Simulation API
  • Signal-Processor API
  • Models API
  • Fitting Utility API

Project details

  • Changelog
  • Authors and Credits
  • License
  • Acknowledgment

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 MAS NMR of crystalline Na2PO4 (CSA)
³¹P static 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) [960 Hz]
¹³C MAS NMR of Glycine (CSA) multi-spectra fit

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

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)

¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)
¹¹B MAS NMR of Lithium orthoborate crystal

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)

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

²H MAS NMR of Methionine

²H MAS NMR of Methionine
¹¹⁹Sn MAS NMR of SnO

¹¹⁹Sn MAS NMR of SnO

¹¹⁹Sn MAS NMR of SnO

2D Dataset Fitting¶

¹³C 2D MAT NMR of L-Histidine

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

⁸⁷Rb 2D QMAT NMR of Rb₂SO₄
¹⁷O 2D DAS NMR of Coesite

¹⁷O 2D DAS NMR of Coesite

¹⁷O 2D DAS NMR of Coesite
⁸⁷Rb 2D 3QMAS NMR of RbNO₃

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

NiCl₂.2D₂O, ²H (I=1) Shifting-d echo

Download all examples in Python source code: fitting_python.zip

Download all examples in Jupyter notebooks: fitting_jupyter.zip

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