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isotope-abundances
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isotope-abundances - npm Package Compare versions
Comparing version 1.0.0 to 2.0.0
@@ -40,7 +40,28 @@ // Michael Porter 2017 | ||
| real_isotopes[symbol].push([mass, abundance]); | ||
| real_isotopes[symbol].push([parseFloat(mass), parseFloat(abundance)]); | ||
| if (symbol === 'D') real_isotopes['H'].push([mass, abundance]); | ||
| if (symbol === 'D') real_isotopes['H'].push([parseFloat(mass), parseFloat(abundance)]); | ||
| }); | ||
| for (var key in real_isotopes) { | ||
| var iso_list = real_isotopes[key]; | ||
| var iso_data = []; | ||
| var numerator = 0.0; | ||
| var denominator = 0.0; | ||
| var avg_mass; | ||
| iso_list.forEach(function(entry){ | ||
| numerator += entry[0] * entry[1]; | ||
| denominator += entry[1]; | ||
| iso_data.push({ | ||
| 'Mass': entry[0], | ||
| 'Abundance': entry[1] | ||
| }) | ||
| }); | ||
| avg_mass = numerator / denominator; | ||
| real_isotopes[key] = { | ||
| 'Mass': Math.round(avg_mass * 100000) / 100000, | ||
| 'Isotopes': iso_data | ||
| } | ||
| } | ||
| fs.writeFile('./ISOTOPES.json', JSON.stringify(real_isotopes, null, 2), function(err){ | ||
@@ -47,0 +68,0 @@ if (err) throw err; |
| var isotopes = require('./ISOTOPES.json'); | ||
| module.exports = function(element){ | ||
| if (!(element in isotopes)) return []; | ||
| if (!(element in isotopes)) return {}; | ||
| return isotopes[element]; | ||
| } |
2737
ISOTOPES.json
| { | ||
| "H": [ | ||
| [ | ||
| "1.00782503223", | ||
| "0.999885" | ||
| ], | ||
| [ | ||
| "2.01410177812", | ||
| "0.000115" | ||
| "H": { | ||
| "Mass": 1.00794, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 1.00782503223, | ||
| "Abundance": 0.999885 | ||
| }, | ||
| { | ||
| "Mass": 2.01410177812, | ||
| "Abundance": 0.000115 | ||
| } | ||
| ] | ||
| ], | ||
| "D": [ | ||
| [ | ||
| "2.01410177812", | ||
| "0.000115" | ||
| }, | ||
| "D": { | ||
| "Mass": 2.0141, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 2.01410177812, | ||
| "Abundance": 0.000115 | ||
| } | ||
| ] | ||
| ], | ||
| "He": [ | ||
| [ | ||
| "3.0160293201", | ||
| "0.00000134" | ||
| ], | ||
| [ | ||
| "4.00260325413", | ||
| "0.99999866" | ||
| }, | ||
| "He": { | ||
| "Mass": 4.0026, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 3.0160293201, | ||
| "Abundance": 0.00000134 | ||
| }, | ||
| { | ||
| "Mass": 4.00260325413, | ||
| "Abundance": 0.99999866 | ||
| } | ||
| ] | ||
| ], | ||
| "Li": [ | ||
| [ | ||
| "6.0151228874", | ||
| "0.0759" | ||
| ], | ||
| [ | ||
| "7.0160034366", | ||
| "0.9241" | ||
| }, | ||
| "Li": { | ||
| "Mass": 6.94004, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 6.0151228874, | ||
| "Abundance": 0.0759 | ||
| }, | ||
| { | ||
| "Mass": 7.0160034366, | ||
| "Abundance": 0.9241 | ||
| } | ||
| ] | ||
| ], | ||
| "Be": [ | ||
| [ | ||
| "9.012183065", | ||
| "1" | ||
| }, | ||
| "Be": { | ||
| "Mass": 9.01218, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 9.012183065, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "B": [ | ||
| [ | ||
| "10.01293695", | ||
| "0.199" | ||
| ], | ||
| [ | ||
| "11.00930536", | ||
| "0.801" | ||
| }, | ||
| "B": { | ||
| "Mass": 10.81103, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 10.01293695, | ||
| "Abundance": 0.199 | ||
| }, | ||
| { | ||
| "Mass": 11.00930536, | ||
| "Abundance": 0.801 | ||
| } | ||
| ] | ||
| ], | ||
| "C": [ | ||
| [ | ||
| "12.0000000", | ||
| "0.9893" | ||
| ], | ||
| [ | ||
| "13.00335483507", | ||
| "0.0107" | ||
| }, | ||
| "C": { | ||
| "Mass": 12.01074, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 12, | ||
| "Abundance": 0.9893 | ||
| }, | ||
| { | ||
| "Mass": 13.00335483507, | ||
| "Abundance": 0.0107 | ||
| } | ||
| ] | ||
| ], | ||
| "N": [ | ||
| [ | ||
| "14.00307400443", | ||
| "0.99636" | ||
| ], | ||
| [ | ||
| "15.00010889888", | ||
| "0.00364" | ||
| }, | ||
| "N": { | ||
| "Mass": 14.0067, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 14.00307400443, | ||
| "Abundance": 0.99636 | ||
| }, | ||
| { | ||
| "Mass": 15.00010889888, | ||
| "Abundance": 0.00364 | ||
| } | ||
| ] | ||
| ], | ||
| "O": [ | ||
| [ | ||
| "15.99491461957", | ||
| "0.99757" | ||
| ], | ||
| [ | ||
| "16.99913175650", | ||
| "0.00038" | ||
| ], | ||
| [ | ||
| "17.99915961286", | ||
| "0.00205" | ||
| }, | ||
| "O": { | ||
| "Mass": 15.9994, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 15.99491461957, | ||
| "Abundance": 0.99757 | ||
| }, | ||
| { | ||
| "Mass": 16.9991317565, | ||
| "Abundance": 0.00038 | ||
| }, | ||
| { | ||
| "Mass": 17.99915961286, | ||
| "Abundance": 0.00205 | ||
| } | ||
| ] | ||
| ], | ||
| "F": [ | ||
| [ | ||
| "18.99840316273", | ||
| "1" | ||
| }, | ||
| "F": { | ||
| "Mass": 18.9984, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 18.99840316273, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Ne": [ | ||
| [ | ||
| "19.9924401762", | ||
| "0.9048" | ||
| ], | ||
| [ | ||
| "20.993846685", | ||
| "0.0027" | ||
| ], | ||
| [ | ||
| "21.991385114", | ||
| "0.0925" | ||
| }, | ||
| "Ne": { | ||
| "Mass": 20.18005, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 19.9924401762, | ||
| "Abundance": 0.9048 | ||
| }, | ||
| { | ||
| "Mass": 20.993846685, | ||
| "Abundance": 0.0027 | ||
| }, | ||
| { | ||
| "Mass": 21.991385114, | ||
| "Abundance": 0.0925 | ||
| } | ||
| ] | ||
| ], | ||
| "Na": [ | ||
| [ | ||
| "22.9897692820", | ||
| "1" | ||
| }, | ||
| "Na": { | ||
| "Mass": 22.98977, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 22.989769282, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Mg": [ | ||
| [ | ||
| "23.985041697", | ||
| "0.7899" | ||
| ], | ||
| [ | ||
| "24.985836976", | ||
| "0.1000" | ||
| ], | ||
| [ | ||
| "25.982592968", | ||
| "0.1101" | ||
| }, | ||
| "Mg": { | ||
| "Mass": 24.30505, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 23.985041697, | ||
| "Abundance": 0.7899 | ||
| }, | ||
| { | ||
| "Mass": 24.985836976, | ||
| "Abundance": 0.1 | ||
| }, | ||
| { | ||
| "Mass": 25.982592968, | ||
| "Abundance": 0.1101 | ||
| } | ||
| ] | ||
| ], | ||
| "Al": [ | ||
| [ | ||
| "26.98153853", | ||
| "1" | ||
| }, | ||
| "Al": { | ||
| "Mass": 26.98154, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 26.98153853, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Si": [ | ||
| [ | ||
| "27.97692653465", | ||
| "0.92223" | ||
| ], | ||
| [ | ||
| "28.97649466490", | ||
| "0.04685" | ||
| ], | ||
| [ | ||
| "29.973770136", | ||
| "0.03092" | ||
| }, | ||
| "Si": { | ||
| "Mass": 28.0855, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 27.97692653465, | ||
| "Abundance": 0.92223 | ||
| }, | ||
| { | ||
| "Mass": 28.9764946649, | ||
| "Abundance": 0.04685 | ||
| }, | ||
| { | ||
| "Mass": 29.973770136, | ||
| "Abundance": 0.03092 | ||
| } | ||
| ] | ||
| ], | ||
| "P": [ | ||
| [ | ||
| "30.97376199842", | ||
| "1" | ||
| }, | ||
| "P": { | ||
| "Mass": 30.97376, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 30.97376199842, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "S": [ | ||
| [ | ||
| "31.9720711744", | ||
| "0.9499" | ||
| ], | ||
| [ | ||
| "32.9714589098", | ||
| "0.0075" | ||
| ], | ||
| [ | ||
| "33.967867004", | ||
| "0.0425" | ||
| ], | ||
| [ | ||
| "35.96708071", | ||
| "0.0001" | ||
| }, | ||
| "S": { | ||
| "Mass": 32.06479, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 31.9720711744, | ||
| "Abundance": 0.9499 | ||
| }, | ||
| { | ||
| "Mass": 32.9714589098, | ||
| "Abundance": 0.0075 | ||
| }, | ||
| { | ||
| "Mass": 33.967867004, | ||
| "Abundance": 0.0425 | ||
| }, | ||
| { | ||
| "Mass": 35.96708071, | ||
| "Abundance": 0.0001 | ||
| } | ||
| ] | ||
| ], | ||
| "Cl": [ | ||
| [ | ||
| "34.968852682", | ||
| "0.7576" | ||
| ], | ||
| [ | ||
| "36.965902602", | ||
| "0.2424" | ||
| }, | ||
| "Cl": { | ||
| "Mass": 35.45294, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 34.968852682, | ||
| "Abundance": 0.7576 | ||
| }, | ||
| { | ||
| "Mass": 36.965902602, | ||
| "Abundance": 0.2424 | ||
| } | ||
| ] | ||
| ], | ||
| "Ar": [ | ||
| [ | ||
| "35.967545105", | ||
| "0.003336" | ||
| ], | ||
| [ | ||
| "37.96273211", | ||
| "0.000629" | ||
| ], | ||
| [ | ||
| "39.9623831237", | ||
| "0.996035" | ||
| }, | ||
| "Ar": { | ||
| "Mass": 39.9478, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 35.967545105, | ||
| "Abundance": 0.003336 | ||
| }, | ||
| { | ||
| "Mass": 37.96273211, | ||
| "Abundance": 0.000629 | ||
| }, | ||
| { | ||
| "Mass": 39.9623831237, | ||
| "Abundance": 0.996035 | ||
| } | ||
| ] | ||
| ], | ||
| "K": [ | ||
| [ | ||
| "38.9637064864", | ||
| "0.932581" | ||
| ], | ||
| [ | ||
| "39.963998166", | ||
| "0.000117" | ||
| ], | ||
| [ | ||
| "40.9618252579", | ||
| "0.067302" | ||
| }, | ||
| "K": { | ||
| "Mass": 39.0983, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 38.9637064864, | ||
| "Abundance": 0.932581 | ||
| }, | ||
| { | ||
| "Mass": 39.963998166, | ||
| "Abundance": 0.000117 | ||
| }, | ||
| { | ||
| "Mass": 40.9618252579, | ||
| "Abundance": 0.067302 | ||
| } | ||
| ] | ||
| ], | ||
| "Ca": [ | ||
| [ | ||
| "39.962590863", | ||
| "0.96941" | ||
| ], | ||
| [ | ||
| "41.95861783", | ||
| "0.00647" | ||
| ], | ||
| [ | ||
| "42.95876644", | ||
| "0.00135" | ||
| ], | ||
| [ | ||
| "43.95548156", | ||
| "0.02086" | ||
| ], | ||
| [ | ||
| "45.9536890", | ||
| "0.00004" | ||
| ], | ||
| [ | ||
| "47.95252276", | ||
| "0.00187" | ||
| }, | ||
| "Ca": { | ||
| "Mass": 40.07802, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 39.962590863, | ||
| "Abundance": 0.96941 | ||
| }, | ||
| { | ||
| "Mass": 41.95861783, | ||
| "Abundance": 0.00647 | ||
| }, | ||
| { | ||
| "Mass": 42.95876644, | ||
| "Abundance": 0.00135 | ||
| }, | ||
| { | ||
| "Mass": 43.95548156, | ||
| "Abundance": 0.02086 | ||
| }, | ||
| { | ||
| "Mass": 45.953689, | ||
| "Abundance": 0.00004 | ||
| }, | ||
| { | ||
| "Mass": 47.95252276, | ||
| "Abundance": 0.00187 | ||
| } | ||
| ] | ||
| ], | ||
| "Sc": [ | ||
| [ | ||
| "44.95590828", | ||
| "1" | ||
| }, | ||
| "Sc": { | ||
| "Mass": 44.95591, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 44.95590828, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Ti": [ | ||
| [ | ||
| "45.95262772", | ||
| "0.0825" | ||
| ], | ||
| [ | ||
| "46.95175879", | ||
| "0.0744" | ||
| ], | ||
| [ | ||
| "47.94794198", | ||
| "0.7372" | ||
| ], | ||
| [ | ||
| "48.94786568", | ||
| "0.0541" | ||
| ], | ||
| [ | ||
| "49.94478689", | ||
| "0.0518" | ||
| }, | ||
| "Ti": { | ||
| "Mass": 47.86674, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 45.95262772, | ||
| "Abundance": 0.0825 | ||
| }, | ||
| { | ||
| "Mass": 46.95175879, | ||
| "Abundance": 0.0744 | ||
| }, | ||
| { | ||
| "Mass": 47.94794198, | ||
| "Abundance": 0.7372 | ||
| }, | ||
| { | ||
| "Mass": 48.94786568, | ||
| "Abundance": 0.0541 | ||
| }, | ||
| { | ||
| "Mass": 49.94478689, | ||
| "Abundance": 0.0518 | ||
| } | ||
| ] | ||
| ], | ||
| "V": [ | ||
| [ | ||
| "49.94715601", | ||
| "0.00250" | ||
| ], | ||
| [ | ||
| "50.94395704", | ||
| "0.99750" | ||
| }, | ||
| "V": { | ||
| "Mass": 50.94147, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 49.94715601, | ||
| "Abundance": 0.0025 | ||
| }, | ||
| { | ||
| "Mass": 50.94395704, | ||
| "Abundance": 0.9975 | ||
| } | ||
| ] | ||
| ], | ||
| "Cr": [ | ||
| [ | ||
| "49.94604183", | ||
| "0.04345" | ||
| ], | ||
| [ | ||
| "51.94050623", | ||
| "0.83789" | ||
| ], | ||
| [ | ||
| "52.94064815", | ||
| "0.09501" | ||
| ], | ||
| [ | ||
| "53.93887916", | ||
| "0.02365" | ||
| }, | ||
| "Cr": { | ||
| "Mass": 51.99613, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 49.94604183, | ||
| "Abundance": 0.04345 | ||
| }, | ||
| { | ||
| "Mass": 51.94050623, | ||
| "Abundance": 0.83789 | ||
| }, | ||
| { | ||
| "Mass": 52.94064815, | ||
| "Abundance": 0.09501 | ||
| }, | ||
| { | ||
| "Mass": 53.93887916, | ||
| "Abundance": 0.02365 | ||
| } | ||
| ] | ||
| ], | ||
| "Mn": [ | ||
| [ | ||
| "54.93804391", | ||
| "1" | ||
| }, | ||
| "Mn": { | ||
| "Mass": 54.93804, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 54.93804391, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Fe": [ | ||
| [ | ||
| "53.93960899", | ||
| "0.05845" | ||
| ], | ||
| [ | ||
| "55.93493633", | ||
| "0.91754" | ||
| ], | ||
| [ | ||
| "56.93539284", | ||
| "0.02119" | ||
| ], | ||
| [ | ||
| "57.93327443", | ||
| "0.00282" | ||
| }, | ||
| "Fe": { | ||
| "Mass": 55.84514, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 53.93960899, | ||
| "Abundance": 0.05845 | ||
| }, | ||
| { | ||
| "Mass": 55.93493633, | ||
| "Abundance": 0.91754 | ||
| }, | ||
| { | ||
| "Mass": 56.93539284, | ||
| "Abundance": 0.02119 | ||
| }, | ||
| { | ||
| "Mass": 57.93327443, | ||
| "Abundance": 0.00282 | ||
| } | ||
| ] | ||
| ], | ||
| "Co": [ | ||
| [ | ||
| "58.93319429", | ||
| "1" | ||
| }, | ||
| "Co": { | ||
| "Mass": 58.93319, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 58.93319429, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Ni": [ | ||
| [ | ||
| "57.93534241", | ||
| "0.68077" | ||
| ], | ||
| [ | ||
| "59.93078588", | ||
| "0.26223" | ||
| ], | ||
| [ | ||
| "60.93105557", | ||
| "0.011399" | ||
| ], | ||
| [ | ||
| "61.92834537", | ||
| "0.036346" | ||
| ], | ||
| [ | ||
| "63.92796682", | ||
| "0.009255" | ||
| }, | ||
| "Ni": { | ||
| "Mass": 58.69335, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 57.93534241, | ||
| "Abundance": 0.68077 | ||
| }, | ||
| { | ||
| "Mass": 59.93078588, | ||
| "Abundance": 0.26223 | ||
| }, | ||
| { | ||
| "Mass": 60.93105557, | ||
| "Abundance": 0.011399 | ||
| }, | ||
| { | ||
| "Mass": 61.92834537, | ||
| "Abundance": 0.036346 | ||
| }, | ||
| { | ||
| "Mass": 63.92796682, | ||
| "Abundance": 0.009255 | ||
| } | ||
| ] | ||
| ], | ||
| "Cu": [ | ||
| [ | ||
| "62.92959772", | ||
| "0.6915" | ||
| ], | ||
| [ | ||
| "64.92778970", | ||
| "0.3085" | ||
| }, | ||
| "Cu": { | ||
| "Mass": 63.54604, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 62.92959772, | ||
| "Abundance": 0.6915 | ||
| }, | ||
| { | ||
| "Mass": 64.9277897, | ||
| "Abundance": 0.3085 | ||
| } | ||
| ] | ||
| ], | ||
| "Zn": [ | ||
| [ | ||
| "63.92914201", | ||
| "0.4917" | ||
| ], | ||
| [ | ||
| "65.92603381", | ||
| "0.2773" | ||
| ], | ||
| [ | ||
| "66.92712775", | ||
| "0.0404" | ||
| ], | ||
| [ | ||
| "67.92484455", | ||
| "0.1845" | ||
| ], | ||
| [ | ||
| "69.9253192", | ||
| "0.0061" | ||
| }, | ||
| "Zn": { | ||
| "Mass": 65.37778, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 63.92914201, | ||
| "Abundance": 0.4917 | ||
| }, | ||
| { | ||
| "Mass": 65.92603381, | ||
| "Abundance": 0.2773 | ||
| }, | ||
| { | ||
| "Mass": 66.92712775, | ||
| "Abundance": 0.0404 | ||
| }, | ||
| { | ||
| "Mass": 67.92484455, | ||
| "Abundance": 0.1845 | ||
| }, | ||
| { | ||
| "Mass": 69.9253192, | ||
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| "Mass": 190.9605893, | ||
| "Abundance": 0.373 | ||
| }, | ||
| { | ||
| "Mass": 192.9629216, | ||
| "Abundance": 0.627 | ||
| } | ||
| ] | ||
| ], | ||
| "Pt": [ | ||
| [ | ||
| "189.9599297", | ||
| "0.00012" | ||
| ], | ||
| [ | ||
| "191.9610387", | ||
| "0.00782" | ||
| ], | ||
| [ | ||
| "193.9626809", | ||
| "0.3286" | ||
| ], | ||
| [ | ||
| "194.9647917", | ||
| "0.3378" | ||
| ], | ||
| [ | ||
| "195.96495209", | ||
| "0.2521" | ||
| ], | ||
| [ | ||
| "197.9678949", | ||
| "0.07356" | ||
| }, | ||
| "Pt": { | ||
| "Mass": 195.08446, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 189.9599297, | ||
| "Abundance": 0.00012 | ||
| }, | ||
| { | ||
| "Mass": 191.9610387, | ||
| "Abundance": 0.00782 | ||
| }, | ||
| { | ||
| "Mass": 193.9626809, | ||
| "Abundance": 0.3286 | ||
| }, | ||
| { | ||
| "Mass": 194.9647917, | ||
| "Abundance": 0.3378 | ||
| }, | ||
| { | ||
| "Mass": 195.96495209, | ||
| "Abundance": 0.2521 | ||
| }, | ||
| { | ||
| "Mass": 197.9678949, | ||
| "Abundance": 0.07356 | ||
| } | ||
| ] | ||
| ], | ||
| "Au": [ | ||
| [ | ||
| "196.96656879", | ||
| "1" | ||
| }, | ||
| "Au": { | ||
| "Mass": 196.96657, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 196.96656879, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Hg": [ | ||
| [ | ||
| "195.9658326", | ||
| "0.0015" | ||
| ], | ||
| [ | ||
| "197.96676860", | ||
| "0.0997" | ||
| ], | ||
| [ | ||
| "198.96828064", | ||
| "0.1687" | ||
| ], | ||
| [ | ||
| "199.96832659", | ||
| "0.2310" | ||
| ], | ||
| [ | ||
| "200.97030284", | ||
| "0.1318" | ||
| ], | ||
| [ | ||
| "201.97064340", | ||
| "0.2986" | ||
| ], | ||
| [ | ||
| "203.97349398", | ||
| "0.0687" | ||
| }, | ||
| "Hg": { | ||
| "Mass": 200.59917, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 195.9658326, | ||
| "Abundance": 0.0015 | ||
| }, | ||
| { | ||
| "Mass": 197.9667686, | ||
| "Abundance": 0.0997 | ||
| }, | ||
| { | ||
| "Mass": 198.96828064, | ||
| "Abundance": 0.1687 | ||
| }, | ||
| { | ||
| "Mass": 199.96832659, | ||
| "Abundance": 0.231 | ||
| }, | ||
| { | ||
| "Mass": 200.97030284, | ||
| "Abundance": 0.1318 | ||
| }, | ||
| { | ||
| "Mass": 201.9706434, | ||
| "Abundance": 0.2986 | ||
| }, | ||
| { | ||
| "Mass": 203.97349398, | ||
| "Abundance": 0.0687 | ||
| } | ||
| ] | ||
| ], | ||
| "Tl": [ | ||
| [ | ||
| "202.9723446", | ||
| "0.2952" | ||
| ], | ||
| [ | ||
| "204.9744278", | ||
| "0.7048" | ||
| }, | ||
| "Tl": { | ||
| "Mass": 204.38341, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 202.9723446, | ||
| "Abundance": 0.2952 | ||
| }, | ||
| { | ||
| "Mass": 204.9744278, | ||
| "Abundance": 0.7048 | ||
| } | ||
| ] | ||
| ], | ||
| "Pb": [ | ||
| [ | ||
| "203.9730440", | ||
| "0.014" | ||
| ], | ||
| [ | ||
| "205.9744657", | ||
| "0.241" | ||
| ], | ||
| [ | ||
| "206.9758973", | ||
| "0.221" | ||
| ], | ||
| [ | ||
| "207.9766525", | ||
| "0.524" | ||
| }, | ||
| "Pb": { | ||
| "Mass": 207.21691, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 203.973044, | ||
| "Abundance": 0.014 | ||
| }, | ||
| { | ||
| "Mass": 205.9744657, | ||
| "Abundance": 0.241 | ||
| }, | ||
| { | ||
| "Mass": 206.9758973, | ||
| "Abundance": 0.221 | ||
| }, | ||
| { | ||
| "Mass": 207.9766525, | ||
| "Abundance": 0.524 | ||
| } | ||
| ] | ||
| ], | ||
| "Bi": [ | ||
| [ | ||
| "208.9803991", | ||
| "1" | ||
| }, | ||
| "Bi": { | ||
| "Mass": 208.9804, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 208.9803991, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Th": [ | ||
| [ | ||
| "232.0380558", | ||
| "1" | ||
| }, | ||
| "Th": { | ||
| "Mass": 232.03806, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 232.0380558, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "Pa": [ | ||
| [ | ||
| "231.0358842", | ||
| "1" | ||
| }, | ||
| "Pa": { | ||
| "Mass": 231.03588, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 231.0358842, | ||
| "Abundance": 1 | ||
| } | ||
| ] | ||
| ], | ||
| "U": [ | ||
| [ | ||
| "234.0409523", | ||
| "0.000054" | ||
| ], | ||
| [ | ||
| "235.0439301", | ||
| "0.007204" | ||
| ], | ||
| [ | ||
| "238.0507884", | ||
| "0.992742" | ||
| }, | ||
| "U": { | ||
| "Mass": 238.02891, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 234.0409523, | ||
| "Abundance": 0.000054 | ||
| }, | ||
| { | ||
| "Mass": 235.0439301, | ||
| "Abundance": 0.007204 | ||
| }, | ||
| { | ||
| "Mass": 238.0507884, | ||
| "Abundance": 0.992742 | ||
| } | ||
| ] | ||
| ] | ||
| } | ||
| } |
| { | ||
| "name": "isotope-abundances", | ||
| "version": "1.0.0", | ||
| "version": "2.0.0", | ||
| "description": "A JavaScript library for working with isotope abundances", | ||
@@ -5,0 +5,0 @@ "main": "index.js", |
| # isotope-abundances | ||
| A simple library to provide isotope abundances with JavaScript | ||
| ***Please note that this package is now on version 2.0 and is no longer compatible with version 1.0. The return format of the data is now different.*** | ||
| ## Installation | ||
@@ -14,6 +16,17 @@ npm install isotope-abundances --save | ||
| ``` | ||
| [ [ '1.00782503223', '0.999885' ], | ||
| [ '2.01410177812', '0.000115' ] ] | ||
| { | ||
| "Mass": 1.00794, | ||
| "Isotopes": [ | ||
| { | ||
| "Mass": 1.00782503223, | ||
| "Abundance": 0.999885 | ||
| }, | ||
| { | ||
| "Mass": 2.01410177812, | ||
| "Abundance": 0.000115 | ||
| } | ||
| ] | ||
| } | ||
| ``` | ||
| The output for each isotope is an array of arrays where the first value is the mass value and the second value is the relative abundance of that isotope. | ||
| The output for each isotope is a JSON object where "Mass" contains the average mass of the atom and the "Isotopes" array contains the mass and abundance of each isotope. | ||
@@ -20,0 +33,0 @@ ## Tests |
@@ -5,9 +5,9 @@ var should = require('chai').should(); | ||
| describe('Isotope Abundances', function() { | ||
| it('returns [] if no element specified', function() { | ||
| isoAbund('INVALID').should.deep.equal([]); | ||
| it('returns {} if no element specified', function() { | ||
| isoAbund('INVALID').should.deep.equal({}); | ||
| }); | ||
| it('two isotopes for Hydrogen', function() { | ||
| isoAbund('H').length.should.equal(2); | ||
| isoAbund('H').Isotopes.length.should.equal(2); | ||
| }); | ||
| }); |
New alerts
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Found 1 instance in 1 package
Improved metrics
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584333
- Lines of code
- increased by20%
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Worsened metrics
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