Welcome to nmrsim’s documentation!

Contents:

• Introduction to nmrsim
• Installation
• Overview of the nmrsim Top-Level API
  • Definitions
  • Scenario: user wants to plot a spectrum for an ABX 3-spin system.
  • Scenario: User wants to simulate individual first-order multiplets
  • Scenario: User wants to simulate a spectrum built from individual components
  • Scenario: User wants to model a specific spin system using an explicit (non-qm) solution
  • Scenario: User wants to model DNMR two-spin exchange, without and with coupling
• Interactive NMR Demo
• Overview of the Lower-Level nmrsim API
  • Scenario: user wants to plot a spectrum for an ABX 3-spin system.
    • Method 1: using qm_spinsystem
    • Method 2: via the spin Hamiltonian
    • Method 3: using a discrete mathematical solution
    • Method 4: a first-order simulation
  • Scenario: modeling DNMR spectra
• Demo: Simulation of Tyrosine NMR Spectrum
• Explanation of First-Generation QM Model
  • Disclaimer
  • Constructing the Hamiltonian From Scratch
    • Step 1: Each spin gets its own \(L_x\), \(L_y\) and \(L_z\) operators.
    • Step 2: Create the sums of cartesian products of \(L\) operators.
    • Step 3: Add the Zeeman (on-diagonal) terms to the Hamiltonian.
    • Step 4: Add the J-coupling (off-diagonal) terms to the Hamiltonian.
  • Extracting Signal Frequencies and Intensities From the Hamiltonian
• Contributing to nmrsim
  • Use the library, and give feedback
  • Lend Expertise
  • Become a Developer
• Developers Guide
  • Creating a Development Environment
    • Set up git and GitHub
    • Forking the repository
    • Cloning the repository
    • Creating the virtual environment
    • Using venv
    • Using conda
    • Installing nmrsim in developer mode
  • Making a contribution
  • Submit a pull request
  • Code Style and Conventions
    • PEP 8
    • import sorting
    • type annotations
    • documentation
• Acknowledgements
• nmrsim
  • nmrsim package
    • Submodules
    • nmrsim.discrete module
    • nmrsim.dnmr module
    • nmrsim.firstorder module
    • nmrsim.math module
    • nmrsim.plt module
    • nmrsim.qm module
    • Module contents
      • nmrsim

Indices and tables

• Index
• Module Index
• Search Page