A tool for reading and generate nmrRecord.
This package is based on the format published of NMReData initiative. For further information about the format you can also check nmredata.org
$ npm install nmredata
For tests, also install
$npm i nmredata-data-test
import { nmredata } from 'nmredata-data-test';
import { readNmrRecord, NmrRecord } from 'nmredata';
readNmrRecord(nmredata['menthol_1D_1H_assigned_J.zip'], {
zipOptions: { base64: true },
}).then(async (nmrRecord) => {
/**
* nmrRecord has all sdf files and source of spectra data inside of the instance nmrRecord.
*/
let nbSDFFiles = nmrRecord.nbSamples;
let sdfList = nmrRecord.getSDFList(); // it's return ["wild_JCH_coupling","only_one_HH_coupling_in_Jtag","compound1.nmredata","compound1_with_jcamp.nmredata","with_char_10","compound1_special_labels.nmredata copy"]
/**
* if several sdf file exists
* the first readed is set as activeElement, it means that you don't need
* to pass a filename for each operation on the same SDF file.
* It's possible to get or set (filename or index) an activeElement.
*/
let activeElement = nmrRecord.getActiveElement(); //should return 'wild_JCH_coupling'
nmrRecord.setActiveElement('only_one_HH_coupling_in_Jtag');
/**
* You can get the text of all tags of a specific sdf file (filename or index) with
* getNMReDataTags, it returns an object where each tag is a property
* with their value in text
**/
let allTags = nmrRecord.getNMReDataTags(); //return the tags of 'only_one_HH_coupling_in_Jtag'
// you can get a specific tag
let solvent = allTags['SOLVENT'];
// To get one list with the current's tags
let tagsList = Object.keys(allTags);
/**
* It's possible to get nmredata of a specific sdf file (filename or index)
* as an object where each tag is a property containing an object with
* properties 'headComment' and 'data', the content of 'data' depend of tag's nature
* (e.g. the ASSIGNMENT tag has an array of objects with properties 'comment' and 'value')
**/
let nmredata = nmrRecord.getNMReData();
//console.log(nmredata)
/**
* you can format the content of a sdf file (nmredata) and the source of spectra data (zip, jcamp) in a JSON.
*/
var json = await nmrRecord.toJSON();
/**
* console.log(json)
* {
* molecules: [{ molfile }],
* spectra: [
* {
* //1d spectrum
* source: {
* zip,
* jcamp,
* },
* signals: [
* {
* delta,
* diaID,
* multiplicity,
* },
* ],
* },
* {
* //2d spectrum
* source,
* signals: [
* {
* x: {
* delta,
* diaID,
* },
* y: {
* delta,
* diaID,
* },
* },
* ],
* },
* ],
* };
**/
});
