sametz / uw_dnmr

Simulation of First-Order, Second-Order, and Dynamic NMR Spectra (version 0.3.0 alpha)

UW-DNMR v0.3.0 (alpha)

Documentation on Read the Docs

UW-DNMR (Un-Windowed Dynamic NMR; pronounced "You Dee En Em Arr") is a Python implementation of the core features of WinDNMR by Hans Reich. The current goal is to replicate the features of WinDNMR and to provide a useful open-source application for Mac and Linux as well as Windows.

Features

Currently uw-dnmr can simulate the following systems for spin-1/2 nuclei:

• First-Order multiplets
• Non-quantum mechanical solutions for common second-order patterns:
  • AB
  • AB₂
  • ABX
  • ABX₃
  • AA'XX'
  • AA'BB'
• Second-order spin systems of up to 8 nuclei
• Dynamic NMR (DNMR) lineshapes for:
  • two uncoupled nuclei
  • two coupled nuclei

Installation

Installers for Mac (.dmg) and for Windows (.msi) can be found on the releases page.

Version History

See CHANGELOG.rst for the version history and a map towards Version 1.0.

Feedback

I welcome feedback on this project. Feel free to leave an issue on Github, or contact me by email ([e-mail]).

Acknowledgements

Hans Reich (University of Wisconsin-Madison) kindly shared his original Visual Basic 6 code, which served as a guide to recreating the functionality and structure of WinDNMR.

The nmrsim library provides the functions used to calculate the NMR lineshapes. See the nmrsim project for details.