thinking ...

[lpatiny]

SD.NMR.fromXY([[xxxxxx],[yyyyyyy]] | {x:[], y:[]} | [yyyyyyyyy],
    {
        frequency: 400,
        nucleus: '1H',
        from: 0,
        to: 10
    }).then(function() {
});


nmrSpectrum.setTotalIntegral(20);
nmrSpectrum.totalIntegral;
// if it has been set return the totalIntegral otherwise check molfile otherwise
// throw errors


// self learning




SD.fromJcamp(url).then( function(spectrum) {
    spectrum.autoPeakPicking(options); // store the ranges in the spectrum
    // by default we don't replace ranges. options.force

    spectrum.setRanges();   
    spectrum.toACS(options); // throw error if no ranges

    spectrum.toAnnotations(options);

    spectrum.setMolfile(molfile);

    spectrum.autoAssignment(options); // throw error is no molfile or no ranges
});

SD.fromJcamp(url).then( function(spectrum2d) {
    spectrum2d.autoPeakPicking(options); // store the ranges in the spectrum
    // by default we don't replace ranges. options.force

    spectrum.setZones();    
    spectrum.linkRangesF1();
    spectrum.linkRangesF2();

    spectrum.toAnnotations(options);
    spectrum.toACS(); -> toACS or rangesF1 + toACS of rangesF2 if different

    spectrum.setMolfile(molfile);

    spectrum.autoAssignment(options); // throw error is no molfile or no ranges
});


var spectrum=new SD.NMR({
    nucleus: '1h',
    frequency: 400,
    from: 0,
    to: 10,
    nbPoints: 32768
});
spectrum.setMolfile();
spectrum.predict();
spectrum.fromACS('1H NMR (CDCl3): ? = 0.84 (3 H, t, J = 7.4 Hz, CH3), 0.94 (3 H, t, J = 7.4 Hz, CH3), 1.23 [6 H, q, J = 6.9 Hz, P(O)OCH2CH3], 1.51 (4 H, m, CH2), 2.20 (1 H, sextet, J = 6.6 Hz, CH), 3.80 (3 H, s, OCH3), 4.01 [4 H, m, P(O)OCH2CH3], 4.63 (1 H, d, JH,P = 17.1 Hz, NCHP), 6.88 (2 H, d, J = 8.6 Hz, CH), 7.46 (2 H, dd, J = 8.6 Hz, JH,P = 2.3 Hz, CH), 7.56 (1 H, dd, J = 6.6 Hz, JH,P = 4.6 Hz, HC=N)');
spectrum.toJcamp();
spectrum.toXY(); // returns {x:[], y:[]};



// options: autopeakpicking + get rid of the spectra
SD.Stack.fromJcamps(urls, options).then( function(spectra) {

    spectra.autoPeakPicking();
    spectra.forEach( function(spectrum) {
        spectrum.autoPeakPicking();
    });

    spectra.getRanges();
    return spectra.map( spectrum => spectrum.getRanges() );

    spectra.validatePeakPicking();

    spectra.autoAssign();

    get molfile = function() {
        if (spectra.molfile) return spectra.molfile;
        for (var spectrum in spectra) {
            if (spectrum.molfile) return spectrum.molfile;
        }
        // should create the molecule (openchemlib extended)
    }
});


toACS should yield something like:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>) δ