{"id":13400678,"url":"https://github.com/sametz/nmrmint","last_synced_at":"2026-01-28T15:34:10.163Z","repository":{"id":100277575,"uuid":"106969220","full_name":"sametz/nmrmint","owner":"sametz","description":"Mint your own NMR spectra from scratch! 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The\napplication will\n'mint' an NMR spectrum from user-provided chemical shifts and coupling\nconstants.\n\nI strongly believe that using actual experimental data for classes and exams\nis to be preferred. However, sometimes it can be hard to find spectra of\nsufficient quality for printing on exams. You may have a spectrum that\nwould be easily solved at higher field strength, but you can only find\nspectra taken in lower fields where second-order effects make analysis more\ndifficult. Or, conversely, you may have a high-quality spectrum that you want\nsimulated at lower field strengh in order to demonstrate second-order\nfeatures such as AB quartets, ABX systems, or AA'XX' (e.g. para-substituted\nbenzenes). In such cases, nmrmint will provide you with that spectrum you\nneed for tomorrow's quiz.\n\nFor each subspectrum simulation, the user can choose either first-order\nsimulation for individual chemical shift-equivalent nuclei (doublets, triplets,\ndoublet-of-doublets, etc.), or a second-order simulation of a two- to\neight-nuclei spin system.\n\n**Version 0.3 (beta)** features a completely reworked, more user-friendly GUI\nthan v0.2 (alpha). The following features have been added:\n\n* Individual subspectra can be created, added, deleted, and cycled through\n* Individual subspectra can be toggled between being added to the total\n  spectrum, and not being added.\n* Each subspectrum can have its own linewidth (peak width at half height)\n  set, allowing simulation of broadened signals such as OH/NH protons.\n* The frequency of the spectrometer (i.e. frequency in MHz that TMS protons\n  resonate at) can be changed at will, updating the entire spectrum.\n* The minimum/maximum ppm limits for the total spectrum can be changed.\n  Currently the limit is hardcoded from -1 to +15 ppm.\n\nDesirable features, and known issues, include:\n\n* Second-order simulation of \u003e 8 nuclei. Currently, the calculations slow\n  down dramatically with \u003e 8 nuclei. Future code optimizations may allow this\n  to be expanded. There may also be simplifications possible for larger\n  systems, such as alkyl chains attached to a carbon with diastereotopic\n  protons.\n* Creating expansions. The current workaround is to use the min/max ppm\n  entries and individually save these \"zoom-ins\" of the total spectrum. The\n  built-in matplotlib toolbar allows for expanding regions of the spectrum, but\n  the built-in \"save\" (floppy disk icon) saves both top and bottom spectra as\n  a .png file that would require editing.\n* simulating other spectra, such as carbon-13.\n\nand in the longer term:\n\n* integration\n* peak picking\n* expansions\n\nInstallation and Use\n====================\n\nStand-alone, one-file executable apps for Mac OSX and Windows 64-bit can be found under `releases`_.\n.. _releases: https://github.com/sametz/nmrmint/releases/tag/v0.3.2-beta\n\nThe project is beta and subject to change. The master branch should\nmaintain the latest functional program. If you're curious, and have a Python 3\ninstallation (v3.6 was used for development), you can download the project\nfolders, install the requirements in requirements.txt if necessary, and run\nmain.py from the command line.\n\nTODO\n====\n\nSee CHANGELOG.rst for the map towards a version 1.0.\n\nFeedback\n========\n\nThe author is neither a professional programmer nor a professional NMR\nspectroscopist. I welcome feedback on this project. Feel free to leave an\nissue on Github, or contact me by email (mylastname at udel dot edu).\n\nAcknowledgements\n================\n\nThis project is inspired by Hans Reich's WINDNMR application. **nmrmint**\ninitializes its simulations with the same variables as WINDNMR's defaults,\nto verify that the simulation is performing correctly.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsametz%2Fnmrmint","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsametz%2Fnmrmint","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsametz%2Fnmrmint/lists"}