cheminfo
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 -r esm examples/quadruplet.js
node -r esm examples/ddd.js
node -r esm examples/ddd_ABCD.js
node -r esm examples/doublet.js
node -r esm examples/simulate.js; # to simulate from a user-defined spin system
node -r esm examples/dd-exp.js; # to simulate from a user-defined spin system
node -r esm examples/asymDoublet.js; # to simulate from a user-defined spin systemDevelopement
git clone https://github.com/cheminfo/multiplet-analysis.git
cd multiplet-analysis
code .To run the jest tests in an interactive way (preferably on a second screen):
npx jest --watch
In order to debug you may anytime add a console.log in the code. The result of the log will appear in the jest --watch.
In the jest --.watch 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.
If you want to execute those scripts written as module you need to use esm that is installed as a development dependency.
npm install esm
node -r esm ./examples/web/exampleGenerateAnnotations.js
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 ...API Documentation
License
npm i ml-fft npm home ml-fft