https://github.com/sametz/nmrmint

Mint your own NMR spectra from scratch! (version 0.3.1 beta)
https://github.com/sametz/nmrmint

chemistry education instrumentation nmr nmr-spectroscopy quantum-chemistry simulation spectroscopy spectrum

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Mint your own NMR spectra from scratch! (version 0.3.1 beta)

• Host: GitHub
• URL: https://github.com/sametz/nmrmint
• Owner: sametz
• License: mit
• Created: 2017-10-14T23:08:00.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2024-03-06T21:39:48.000Z (about 1 year ago)
• Last Synced: 2024-07-31T19:25:41.059Z (9 months ago)
• Topics: chemistry, education, instrumentation, nmr, nmr-spectroscopy, quantum-chemistry, simulation, spectroscopy, spectrum
• Language: Python
• Homepage: https://nmrmint.readthedocs.io/en/latest/index.html
• Size: 9.76 MB
• Stars: 2
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • License: LICENSE.txt

Awesome Lists containing this project

• awesome-chemistry-nmr-nuclear-magnetic-resonance - nmrmint - an application for creating simulated complete NMR spectra (currently 1H NMR only) for use in chemical education. [tutorial of nmrmint](https://nmrmint.readthedocs.io/en/latest/index.html). (NMR GitHub Projects used link)

README

        
nmrmint (version 0.3.2 beta)

****************************

.. image:: docs/source/_static/screenshot.png

`Documentation on Read the Docs `_

`PDF Documentation`_

.. _PDF Documentation: docs/nmrmint.pdf

`Known Bugs`_

.. _Known Bugs: BUGS.rst

**nmrmint** is an application for creating simulated complete NMR spectra

(currently \ :sup:`1`\ H NMR only) for use in chemical education. The

application will

'mint' an NMR spectrum from user-provided chemical shifts and coupling

constants.

I strongly believe that using actual experimental data for classes and exams

is to be preferred. However, sometimes it can be hard to find spectra of

sufficient quality for printing on exams. You may have a spectrum that

would be easily solved at higher field strength, but you can only find

spectra taken in lower fields where second-order effects make analysis more

difficult. Or, conversely, you may have a high-quality spectrum that you want

simulated at lower field strengh in order to demonstrate second-order

features such as AB quartets, ABX systems, or AA'XX' (e.g. para-substituted

benzenes). In such cases, nmrmint will provide you with that spectrum you

need for tomorrow's quiz.

For each subspectrum simulation, the user can choose either first-order

simulation for individual chemical shift-equivalent nuclei (doublets, triplets,

doublet-of-doublets, etc.), or a second-order simulation of a two- to

eight-nuclei spin system.

**Version 0.3 (beta)** features a completely reworked, more user-friendly GUI

than v0.2 (alpha). The following features have been added:

* Individual subspectra can be created, added, deleted, and cycled through

* Individual subspectra can be toggled between being added to the total

  spectrum, and not being added.

* Each subspectrum can have its own linewidth (peak width at half height)

  set, allowing simulation of broadened signals such as OH/NH protons.

* The frequency of the spectrometer (i.e. frequency in MHz that TMS protons

  resonate at) can be changed at will, updating the entire spectrum.

* The minimum/maximum ppm limits for the total spectrum can be changed.

  Currently the limit is hardcoded from -1 to +15 ppm.

Desirable features, and known issues, include:

* Second-order simulation of > 8 nuclei. Currently, the calculations slow

  down dramatically with > 8 nuclei. Future code optimizations may allow this

  to be expanded. There may also be simplifications possible for larger

  systems, such as alkyl chains attached to a carbon with diastereotopic

  protons.

* Creating expansions. The current workaround is to use the min/max ppm

  entries and individually save these "zoom-ins" of the total spectrum. The

  built-in matplotlib toolbar allows for expanding regions of the spectrum, but

  the built-in "save" (floppy disk icon) saves both top and bottom spectra as

  a .png file that would require editing.

* simulating other spectra, such as carbon-13.

and in the longer term:

* integration

* peak picking

* expansions

Installation and Use

====================

Stand-alone, one-file executable apps for Mac OSX and Windows 64-bit can be found under `releases`_.

.. _releases: https://github.com/sametz/nmrmint/releases/tag/v0.3.2-beta

The project is beta and subject to change. The master branch should

maintain the latest functional program. If you're curious, and have a Python 3

installation (v3.6 was used for development), you can download the project

folders, install the requirements in requirements.txt if necessary, and run

main.py from the command line.

TODO

====

See CHANGELOG.rst for the map towards a version 1.0.

Feedback

========

The author is neither a professional programmer nor a professional NMR

spectroscopist. I welcome feedback on this project. Feel free to leave an

issue on Github, or contact me by email (mylastname at udel dot edu).

Acknowledgements

================

This project is inspired by Hans Reich's WINDNMR application. **nmrmint**

initializes its simulations with the same variables as WINDNMR's defaults,

to verify that the simulation is performing correctly.