multiplet-analysis
The goal of this project is to be able to determine the multiplicity of a NMR signal as well as the coupling constants. It is based on a delta-function deconvolution developed by D. Jeannerat and G. Bodenhausen and published in J. Magn. Reson. 1999, 141(1), p133 doi:10.1006/jmre.1999.1845. More info and discussion in doc/README.md The result of the analysis that is an object composed:
- delta
- 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.
- peak: [{x: , y:, z:, width}, {x: , y:, z:, width}, ]
- j []
- multiplicity: (d, t, q, p pent quint, sext hex, sept hept, oct, non)
- coupling: (Hz)
Run example
node examples/quadruplet.js
node examples/ddd.js
node examples/ddd_ABCD.js
node examples/doublet.js
node examples/simulate.js; # to simulate from a user-defined spin system
node examples/dd-exp.js; # to simulate from a user-defined spin system
node examples/asymDoublet.js; # to simulate from a user-defined spin system
Developement
git clone https://github.com/cheminfo/multiplet-analysis.git
cd multiplet-analysis
code .
To run the vitest tests in an interactive way (preferably on a second screen):
npx vitest
In order to debug you may anytime add a console.log in the code. The result of the log will appear in the vitest terminal.
In the vitest terminal you may as well select only one specific test.
In is also possible to select a specific test in the code by
adding .only after describe or it like for example: it.only('s
Debugging data
In 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.
This webpage will load data.json and annotations.json and display a chart.
To 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.
This will open the webpage in the browser and reload it if the files change.
There are also 2 examples files to create the data:
- exampleGenerateAnnotations : create an array of annotations
- exampleGenerateData : create an object like {x:[], y:[]}
When you clone / update the project don’t forget to npm i to load possible new dependencies.
Creating simulated data
Spectra can be simulated on
http://www.nmrdb.org/simulator/
And the data can be download as a JSON file.
Installation
npm i multiplet-analysis
Usage
import library from 'multiplet-analysis';
const result = library(args);
// result is ...