matchMFs.js

'use strict';

var CE = require('..');

// experimental is a predicted spectrum with C1, C2, C3 and C4
var experimental=[[9.7,0],[11.7,0],[11.71,0],[11.72,0],[11.73,0],[11.74,0],[11.75,0],[11.76,0],[11.77,0],[11.78,0.00001],[11.79,0.00005],[11.8,0.00014],[11.81,0.00042],[11.82,0.00118],[11.83,0.00311],[11.84,0.00777],[11.85,0.01835],[11.86,0.041],[11.87,0.08668],[11.88,0.17335],[11.89,0.32801],[11.9,0.58715],[11.91,0.99433],[11.92,1.59306],[11.93,2.41462],[11.94,3.46246],[11.95,4.69719],[11.96,6.02849],[11.97,7.31976],[11.98,8.4082],[11.99,9.13748],[12,9.39437],[12.01,9.13748],[12.02,8.4082],[12.03,7.31976],[12.04,6.02849],[12.05,4.69719],[12.06,3.46246],[12.07,2.41462],[12.08,1.59306],[12.09,0.99433],[12.1,0.58715],[12.11,0.32801],[12.12,0.17335],[12.13,0.08668],[12.14,0.041],[12.15,0.01835],[12.16,0.00777],[12.17,0.00311],[12.18,0.00118],[12.19,0.00042],[12.2,0.00014],[12.21,0.00005],[12.22,0.00001],[12.23,0],[12.24,0],[12.25,0],[12.26,0],[12.27,0],[12.28,0],[12.29,0],[12.3,0],[12.31,0],[12.32,0],[12.33,0],[12.34,0],[12.35,0],[12.36,0],[12.37,0],[12.38,0],[12.39,0],[12.4,0],[12.41,0],[12.42,0],[12.43,0],[12.44,0],[12.45,0],[12.46,0],[12.47,0],[12.48,0],[12.49,0],[12.5,0],[12.51,0],[12.52,0],[12.53,0],[12.54,0],[12.55,0],[12.56,0],[12.57,0],[12.58,0],[12.59,0],[12.6,0],[12.61,0],[12.62,0],[12.63,0],[12.64,0],[12.65,0],[12.66,0],[12.67,0],[12.68,0],[12.69,0],[12.7,0],[12.71,0],[12.72,0],[12.73,0],[12.74,0],[12.75,0],[12.76,0],[12.77,0],[12.78,0],[12.79,0],[12.8,0],[12.81,0],[12.82,0.00001],[12.83,0.00003],[12.84,0.00008],[12.85,0.0002],[12.86,0.00044],[12.87,0.00094],[12.88,0.00187],[12.89,0.00355],[12.9,0.00635],[12.91,0.01075],[12.92,0.01723],[12.93,0.02612],[12.94,0.03745],[12.95,0.0508],[12.96,0.0652],[12.97,0.07917],[12.98,0.09094],[12.99,0.09883],[13,0.10161],[13.01,0.09883],[13.02,0.09094],[13.03,0.07917],[13.04,0.0652],[13.05,0.0508],[13.06,0.03745],[13.07,0.02612],[13.08,0.01723],[13.09,0.01075],[13.1,0.00635],[13.11,0.00355],[13.12,0.00187],[13.13,0.00094],[13.14,0.00044],[13.15,0.0002],[13.16,0.00008],[13.17,0.00003],[13.18,0.00001],[13.19,0],[13.2,0],[13.21,0],[13.22,0],[13.23,0],[13.24,0],[13.25,0],[13.26,0],[13.27,0],[13.28,0],[13.29,0],[13.3,0],[13.31,0],[13.32,0],[13.33,0],[13.34,0],[13.35,0],[13.36,0],[13.37,0],[13.38,0],[13.39,0],[13.4,0],[13.41,0],[13.42,0],[13.43,0],[13.44,0],[13.45,0],[13.46,0],[13.47,0],[13.48,0],[13.49,0],[13.5,0],[13.51,0],[13.52,0],[13.53,0],[13.54,0],[13.55,0],[13.56,0],[13.57,0],[13.58,0],[13.59,0],[13.6,0],[13.61,0],[13.62,0],[13.63,0],[13.64,0],[13.65,0],[13.66,0],[13.67,0],[13.68,0],[13.69,0],[13.7,0],[13.71,0],[13.72,0],[13.73,0],[13.74,0],[13.75,0],[13.76,0],[13.77,0],[13.78,0],[13.79,0],[13.8,0],[13.81,0],[13.82,0],[13.83,0],[13.84,0],[13.85,0],[13.86,0],[13.87,0],[13.88,0],[13.89,0],[13.9,0],[13.91,0],[13.92,0],[13.93,0],[13.94,0],[13.95,0],[13.96,0],[13.97,0],[13.98,0],[13.99,0],[14,0],[14.01,0],[14.02,0],[14.03,0],[14.04,0],[14.05,0],[14.06,0],[14.07,0],[14.08,0],[14.09,0],[14.1,0],[14.11,0],[14.12,0],[14.13,0],[14.14,0],[14.15,0],[14.16,0],[14.17,0],[14.18,0],[14.19,0],[14.2,0],[14.21,0],[14.22,0],[14.23,0],[14.24,0],[14.25,0],[14.26,0],[14.27,0],[14.28,0],[14.29,0],[14.3,0],[14.31,0],[14.32,0],[14.33,0],[14.34,0],[14.35,0],[14.36,0],[14.37,0],[14.38,0],[14.39,0],[14.4,0],[14.41,0],[14.42,0],[14.43,0],[14.44,0],[14.45,0],[14.46,0],[14.47,0],[14.48,0],[14.49,0],[14.5,0],[14.51,0],[14.52,0],[14.53,0],[14.54,0],[14.55,0],[14.56,0],[14.57,0],[14.58,0],[14.59,0],[14.6,0],[14.61,0],[14.62,0],[14.63,0],[14.64,0],[14.65,0],[14.66,0],[14.67,0],[14.68,0],[14.69,0],[14.7,0],[14.71,0],[14.72,0],[14.73,0],[14.74,0],[14.75,0],[14.76,0],[14.77,0],[14.78,0],[14.79,0],[14.8,0],[14.81,0],[14.82,0],[14.83,0],[14.84,0],[14.85,0],[14.86,0],[14.87,0],[14.88,0],[14.89,0],[14.9,0],[14.91,0],[14.92,0],[14.93,0],[14.94,0],[14.95,0],[14.96,0],[14.97,0],[14.98,0],[14.99,0],[15,0],[15.01,0],[15.02,0],[15.03,0],[15.04,0],[15.05,0],[15.06,0],[15.07,0],[15.08,0],[15.09,0],[15.1,0],[15.11,0],[15.12,0],[15.13,0],[15.14,0],[15.15,0],[15.16,0],[15.17,0],[15.18,0],[15.19,0],[15.2,0],[15.21,0],[15.22,0],[15.23,0],[15.24,0],[15.25,0],[15.26,0],[15.27,0],[15.28,0],[15.29,0],[15.3,0],[15.31,0],[15.32,0],[15.33,0],[15.34,0],[15.35,0],[15.36,0],[15.37,0],[15.38,0],[15.39,0],[15.4,0],[15.41,0],[15.42,0],[15.43,0],[15.44,0],[15.45,0],[15.46,0],[15.47,0],[15.48,0],[15.49,0],[15.5,0],[15.51,0],[15.52,0],[15.53,0],[15.54,0],[15.55,0],[15.56,0],[15.57,0],[15.58,0],[15.59,0],[15.6,0],[15.61,0],[15.62,0],[15.63,0],[15.64,0],[15.65,0],[15.66,0],[15.67,0],[15.68,0],[15.69,0],[15.7,0],[15.71,0],[15.72,0],[15.73,0],[15.74,0],[15.75,0],[15.76,0],[15.77,0],[15.78,0],[15.79,0],[15.8,0],[15.81,0],[15.82,0],[15.83,0],[15.84,0],[15.85,0],[15.86,0],[15.87,0],[15.88,0],[15.89,0],[15.9,0],[15.91,0],[15.92,0],[15.93,0],[15.94,0],[15.95,0],[15.96,0],[15.97,0],[15.98,0],[15.99,0],[16,0],[16.01,0],[16.02,0],[16.03,0],[16.04,0],[16.05,0],[16.06,0],[16.07,0],[16.08,0],[16.09,0],[16.1,0],[16.11,0],[16.12,0],[16.13,0],[16.14,0],[16.15,0],[16.16,0],[16.17,0],[16.18,0],[16.19,0],[16.2,0],[16.21,0],[16.22,0],[16.23,0],[16.24,0],[16.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5.27,0],[45.28,0],[45.29,0],[45.3,0],[45.31,0],[45.32,0],[45.33,0],[45.34,0],[45.35,0],[45.36,0],[45.37,0],[45.38,0],[45.39,0],[45.4,0],[45.41,0],[45.42,0],[45.43,0],[45.44,0],[45.45,0],[45.46,0],[45.47,0],[45.48,0],[45.49,0],[45.5,0],[45.51,0],[45.52,0],[45.53,0],[45.54,0],[45.55,0],[45.56,0],[45.57,0],[45.58,0],[45.59,0],[45.6,0],[45.61,0],[45.62,0],[45.63,0],[45.64,0],[45.65,0],[45.66,0],[45.67,0],[45.68,0],[45.69,0],[45.7,0],[45.71,0],[45.72,0],[45.73,0],[45.74,0],[45.75,0],[45.76,0],[45.77,0],[45.78,0],[45.79,0],[45.8,0],[45.81,0],[45.82,0],[45.83,0],[45.84,0],[45.85,0],[45.86,0],[45.87,0],[45.88,0],[45.89,0],[45.9,0],[45.91,0],[45.92,0],[45.93,0],[45.94,0],[45.95,0],[45.96,0],[45.97,0],[45.98,0],[45.99,0],[46,0],[46.01,0],[46.02,0],[46.03,0],[46.04,0],[46.05,0],[46.06,0],[46.07,0],[46.08,0],[46.09,0],[46.1,0],[46.11,0],[46.12,0],[46.13,0],[46.14,0],[46.15,0],[46.16,0],[46.17,0],[46.18,0],[46.19,0],[46.2,0],[46.21,0],[46.22,0],[46.23,0],[46.24,0],[46.25,0],[46.26,0],[46.27,0],[46.28,0],[46.29,0],[46.3,0],[46.31,0],[46.32,0],[46.33,0],[46.34,0],[46.35,0],[46.36,0],[46.37,0],[46.38,0],[46.39,0],[46.4,0],[46.41,0],[46.42,0],[46.43,0],[46.44,0],[46.45,0],[46.46,0],[46.47,0],[46.48,0],[46.49,0],[46.5,0],[46.51,0],[46.52,0],[46.53,0],[46.54,0],[46.55,0],[46.56,0],[46.57,0],[46.58,0],[46.59,0],[46.6,0],[46.61,0],[46.62,0],[46.63,0],[46.64,0],[46.65,0],[46.66,0],[46.67,0],[46.68,0],[46.69,0],[46.7,0],[46.71,0],[46.72,0],[46.73,0],[46.74,0],[46.75,0],[46.76,0],[46.77,0],[46.78,0],[46.79,0],[46.8,0],[46.81,0],[46.82,0],[46.83,0],[46.84,0],[46.85,0],[46.86,0],[46.87,0],[46.88,0],[46.89,0],[46.9,0],[46.91,0],[46.92,0],[46.93,0],[46.94,0],[46.95,0],[46.96,0],[46.97,0],[46.98,0],[46.99,0],[47,0],[47.01,0],[47.02,0],[47.03,0],[47.04,0],[47.05,0],[47.06,0],[47.07,0],[47.08,0],[47.09,0],[47.1,0],[47.11,0],[47.12,0],[47.13,0],[47.14,0],[47.15,0],[47.16,0],[47.17,0],[47.18,0],[47.19,0],[47.2,0],[47.21,0],[47.22,0],[47.23,0],[47.24,0],[47.25,0],[47.26,0],[47.27,0],[47.28,0],[47.29,0],[47.3,0],[47.31,0],[47.32,0],[47.33,0],[47.34,0],[47.35,0],[47.36,0],[47.37,0],[47.38,0],[47.39,0],[47.4,0],[47.41,0],[47.42,0],[47.43,0],[47.44,0],[47.45,0],[47.46,0],[47.47,0],[47.48,0],[47.49,0],[47.5,0],[47.51,0],[47.52,0],[47.53,0],[47.54,0],[47.55,0],[47.56,0],[47.57,0],[47.58,0],[47.59,0],[47.6,0],[47.61,0],[47.62,0],[47.63,0],[47.64,0],[47.65,0],[47.66,0],[47.67,0],[47.68,0],[47.69,0],[47.7,0],[47.71,0],[47.72,0],[47.73,0],[47.74,0],[47.75,0],[47.76,0],[47.77,0],[47.78,0.00001],[47.79,0.00005],[47.8,0.00014],[47.81,0.00042],[47.82,0.00118],[47.83,0.00311],[47.84,0.00777],[47.85,0.01835],[47.86,0.041],[47.87,0.08668],[47.88,0.17335],[47.89,0.32801],[47.9,0.58715],[47.91,0.99433],[47.92,1.59306],[47.93,2.41462],[47.94,3.46246],[47.95,4.69719],[47.96,6.02849],[47.97,7.31976],[47.98,8.4082],[47.99,9.13748],[48,9.39437],[48.01,9.13748],[48.02,8.4082],[48.03,7.31976],[48.04,6.02849],[48.05,4.69719],[48.06,3.46246],[48.07,2.41462],[48.08,1.59306],[48.09,0.99433],[48.1,0.58715],[48.11,0.32801],[48.12,0.17335],[48.13,0.08668],[48.14,0.041],[48.15,0.01835],[48.16,0.00777],[48.17,0.00311],[48.18,0.00118],[48.19,0.00042],[48.2,0.00014],[48.21,0.00005],[48.22,0.00001],[48.23,0],[48.24,0],[48.25,0],[48.26,0],[48.27,0],[48.28,0],[48.29,0],[48.3,0],[48.31,0],[48.32,0],[48.33,0],[48.34,0],[48.35,0],[48.36,0],[48.37,0],[48.38,0],[48.39,0],[48.4,0],[48.41,0],[48.42,0],[48.43,0],[48.44,0],[48.45,0],[48.46,0],[48.47,0],[48.48,0],[48.49,0],[48.5,0],[48.51,0],[48.52,0],[48.53,0],[48.54,0],[48.55,0],[48.56,0],[48.57,0],[48.58,0],[48.59,0],[48.6,0],[48.61,0],[48.62,0],[48.63,0],[48.64,0],[48.65,0],[48.66,0],[48.67,0],[48.68,0],[48.69,0],[48.7,0],[48.71,0],[48.72,0],[48.73,0],[48.74,0],[48.75,0],[48.76,0],[48.77,0],[48.78,0],[48.79,0],[48.8,0.00001],[48.81,0.00002],[48.82,0.00005],[48.83,0.00013],[48.84,0.00034],[48.85,0.00079],[48.86,0.00177],[48.87,0.00375],[48.88,0.0075],[48.89,0.01419],[48.9,0.0254],[48.91,0.04302],[48.92,0.06892],[48.93,0.10446],[48.94,0.1498],[48.95,0.20321],[48.96,0.26081],[48.97,0.31667],[48.98,0.36376],[48.99,0.39531],[49,0.40643],[49.01,0.39531],[49.02,0.36376],[49.03,0.31667],[49.04,0.26081],[49.05,0.20321],[49.06,0.1498],[49.07,0.10446],[49.08,0.06892],[49.09,0.04302],[49.1,0.0254],[49.11,0.01419],[49.12,0.0075],[49.13,0.00375],[49.14,0.00177],[49.15,0.00079],[49.16,0.00034],[49.17,0.00013],[49.18,0.00005],[49.19,0.00002],[49.2,0.00001],[49.21,0],[49.22,0],[49.23,0],[49.24,0],[49.25,0],[49.26,0],[49.27,0],[49.28,0],[49.29,0],[49.3,0],[49.31,0],[49.32,0],[49.33,0],[49.34,0],[49.35,0],[49.36,0],[49.37,0],[49.38,0],[49.39,0],[49.4,0],[49.41,0],[49.42,0],[49.43,0],[49.44,0],[49.45,0],[49.46,0],[49.47,0],[49.48,0],[49.49,0],[49.5,0],[49.51,0],[49.52,0],[49.53,0],[49.54,0],[49.55,0],[49.56,0],[49.57,0],[49.58,0],[49.59,0],[49.6,0],[49.61,0],[49.62,0],[49.63,0],[49.64,0],[49.65,0],[49.66,0],[49.67,0],[49.68,0],[49.69,0],[49.7,0],[49.71,0],[49.72,0],[49.73,0],[49.74,0],[49.75,0],[49.76,0],[49.77,0],[49.78,0],[49.79,0],[49.8,0],[49.81,0],[49.82,0],[49.83,0],[49.84,0],[49.85,0.00001],[49.86,0.00001],[49.87,0.00003],[49.88,0.00006],[49.89,0.00012],[49.9,0.00023],[49.91,0.00041],[49.92,0.0007],[49.93,0.00112],[49.94,0.00169],[49.95,0.00243],[49.96,0.0033],[49.97,0.00423],[49.98,0.00514],[49.99,0.0059],[50,0.00641],[50.01,0.00659],[50.02,0.00641],[50.03,0.0059],[50.04,0.00514],[50.05,0.00423],[50.06,0.0033],[50.07,0.00243],[50.08,0.00169],[50.09,0.00112],[50.1,0.0007],[50.11,0.00041],[50.12,0.00023],[50.13,0.00012],[50.14,0.00006],[50.15,0.00003],[50.16,0.00001],[50.17,0.00001],[50.18,0],[50.19,0],[50.2,0],[50.21,0],[50.22,0],[50.23,0],[50.24,0],[50.25,0],[50.26,0],[50.27,0],[50.28,0],[50.29,0],[50.3,0],[50.31,0],[52.31,0]];
var possibleMFs=[["C","C2","HFO"],["","C","C2","(++)"]];

var options = {
    typedResult: true,
    fwhm: 0.0001,
    widthTop: 1e-2,
    widthBottom: 2e-2,
    range: {low: 0.5, high: 5},
    decimalsPPM: 4,
    decimalsMass: 5,
    minSimilarity: 0
};


var result=CE.matchMFs(possibleMFs, experimental, options);



describe('chemcalc-extended matchMFs', function () {
    it('Check results element 8', function () {
        result.results.length.should.equal(12);
        result.results[8].em.should.equal(12);
        result.results[8].similarity.should.equal(  9.49);
        result.results[8].extractInfo.sum.should.be.approximately(1.011, 1e-3);
        result.results[8].extractInfo.min.should.be.approximately(0.011, 1e-3);
        result.results[8].extractInfo.max.should.be.approximately(1, 1e-3);
        result.results[8].extractInfoExperimental.sum.should.be.approximately(101.0815, 1e-3);
        result.results[8].extractInfoExperimental.min.should.be.approximately(0, 1e-3);
        result.results[8].extractInfoExperimental.max.should.be.approximately(9.39437, 1e-3);
    });

    it('Check results element 0', function () {
        result.results[0].em.should.equal(48.00114);
        result.results[0].similarity.should.equal( 18.53);
    });

});


var options = {
    typedResult: true,
    fwhm: 0.0001,
    widthTop: 1e-2,
    widthBottom: 2e-2,
    range: {low: 0.5, high: 5},
    decimalsPPM: 4,
    decimalsMass: 5,
    maxResults:6,
    bestOf: 10,
    minSimilarity: 0
};


var result2=CE.matchMFs(possibleMFs, experimental, options);

describe('chemcalc-extended matchMFs - maxResults and bestOf', function () {
    it('Check results size, element 0 and 4', function () {
        result2.results.length.should.equal(6);
        result2.results[0].em.should.equal(48.00114);
        result2.results[0].similarity.should.equal(18.53);
        result2.results[4].em.should.equal(12);
        result2.results[4].similarity.should.equal(0);
    });
});


var options = {
    typedResult: true,
    fwhm: 0.0001,
    widthTop: 1e-2,
    widthBottom: 2e-2,
    range: {low: 0.5, high: 5},
    decimalsPPM: 4,
    decimalsMass: 5,
    minSimilarity: 10
};

// by default minSimilarity=50
var result3=CE.matchMFs(possibleMFs, experimental, options);

describe('chemcalc-extended matchMFs - minSimilarity=10', function () {
    it('Check results element 0', function () {
        result3.results.length.should.equal(3);
        result3.results[0].em.should.equal(48.00114);
        result3.results[0].similarity.should.equal(18.53);
        result3.results[2].em.should.equal(36.00114);
        result3.results[2].similarity.should.equal(17.99);
    });
});