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Patiny"},"license":"MIT","homepage":"https://github.com/cheminfo/multiplet-analysis#readme","keywords":[],"repository":{"type":"git","url":"git+https://github.com/cheminfo/multiplet-analysis.git"},"description":"Extract coupling constants from a complex NMR multiplet","maintainers":[{"name":"targos","email":"npm@secmail.targos.dev"},{"name":"lpatiny","email":"luc@patiny.com"},{"name":"cheminfo-bot","email":"bot+npm-cheminfo@zakodium.com"},{"name":"stropitek","email":"kostro.d@gmail.com"}],"readme":"# multiplet-analysis\n\n[![NPM version][npm-image]][npm-url]\n[![build status][ci-image]][ci-url]\n[![npm download][download-image]][download-url]\n\nThe goal of this project is to be able to determine the multiplicity of\na NMR signal as well as the coupling constants. It is based on a delta-function deconvolution\ndeveloped by D. Jeannerat and G. Bodenhausen\nand [published](https://www.sciencedirect.com/science/article/abs/pii/S1090780799918451?via%3Dihub) in _J. Magn. Reson._ **1999**, 141(1), p133 doi:10.1006/jmre.1999.1845.\nMore info and discussion in doc/README.md\nThe result of the analysis that is an object composed:\n\n- delta\n- multiplicity : m (massif if delta is unspecified), s, s br, d br. We can repeat the multiplicity in this field but if it is empty we should use it from coupling constants array.\n- peak: [{x: , y:, z:, width}, {x: , y:, z:, width}, ]\n- j []\n  - multiplicity: (d, t, q, p pent quint, sext hex, sept hept, oct, non)\n  - coupling: (Hz)\n\n[Technical information](docs/index.html)\n\n## Run example\n\n```\nnode examples/quadruplet.js\nnode examples/ddd.js\nnode examples/ddd_ABCD.js\nnode examples/doublet.js\n\nnode examples/simulate.js; # to simulate from a user-defined spin system\nnode examples/dd-exp.js; # to simulate from a user-defined spin system\nnode examples/asymDoublet.js; # to simulate from a user-defined spin system\n```\n\n## Developement\n\n```bash\ngit clone https://github.com/cheminfo/multiplet-analysis.git\ncd multiplet-analysis\ncode .\n```\n\nTo run the `vitest` tests in an interactive way (preferably on a second screen):\n`npx vitest`\n\nIn order to debug you may anytime add a `console.log` in the code. The result of the log will appear in the `vitest` terminal.\n\nIn the `vitest` terminal you may as well select only one specific test.\n\nIn is also possible to select a specific test in the code by\nadding `.only` after `describe` or `it` like for example: `it.only('s`\n\n### Debugging data\n\nIn order to debug algorithm it is important to be able to visualize them. In the project we added a folder `/examples/web` that contains `index.html`.\nThis webpage will load `data.json` and `annotations.json` and display a chart.\n\nTo automatically use and refresh this webpage you should install the plugin `Live server` typing `code --install-extension ritwickdey.liveserver`. Then, right click on `index.html` and `open with live server`.\nThis will open the webpage in the browser and reload it if the files change.\n\nThere are also 2 examples files to create the data:\n\n- exampleGenerateAnnotations : create an array of annotations\n- exampleGenerateData : create an object like {x:[], y:[]}\n\nWhen you clone / update the project don't forget to `npm i` to load possible new dependencies.\n\n## Creating simulated data\n\nSpectra can be simulated on\n\nhttp://www.nmrdb.org/simulator/\n\nAnd the data can be download as a JSON file.\n\n## Installation\n\n`npm i multiplet-analysis`\n\n## Usage\n\n```js\nimport library from 'multiplet-analysis';\n\nconst result = library(args);\n// result is ...\n```\n\n## [API Documentation](https://cheminfo.github.io/multiplet-analysis/)\n\n## License\n\n[MIT](./LICENSE)\n\n[npm-image]: https://img.shields.io/npm/v/multiplet-analysis.svg\n[npm-url]: https://www.npmjs.com/package/multiplet-analysis\n[ci-image]: https://github.com/cheminfo/multiplet-analysis/workflows/Node.js%20CI/badge.svg?branch=main\n[ci-url]: https://github.com/cheminfo/multiplet-analysis/actions?query=workflow%3A%22Node.js+CI%22\n[download-image]: https://img.shields.io/npm/dm/multiplet-analysis.svg\n[download-url]: https://www.npmjs.com/package/multiplet-analysis\n\n## Demo and examples\n\n[Main scientific page](docs/main.md).\n\n[example 1](docs/index3.html).\n\n[example 2](docs/index2.html).\n","readmeFilename":"README.md"}