public AminoAcidFormulas SetIsotopeAbundances(IsotopeAbundances newAbundances)
{
var result = Clone();
result.IsotopeAbundances = newAbundances;
return(result);
}
static IsotopeAbundances()
{
// ReSharper disable LocalizableElement
var defaults = new Dictionary <string, double[]>
{
{ "H", new [] { 1.007825035, 0.999855, 2.014101779, 0.000145, } },
{ "He", new [] { 3.01603, 0.00000138, 4.0026, 0.99999862, } },
{ "Li", new [] { 6.015121, 0.075, 7.016003, 0.925, } },
{ "Be", new [] { 9.012182, 1.0, } },
{ "B", new [] { 10.012937, 0.199, 11.0093055, 0.801, } },
{ "C", new [] { 12.0, 0.98916, 13.0033548378, 0.01084, } },
{ "N", new [] { 14.003074, 0.99633, 15.0001088984, 0.00366, } },
{ "O", new [] { 15.99491463, 0.997576009706, 16.9991315, 0.000378998479, 17.9991604, 0.002044991815, } },
{ "F", new [] { 18.99840322, 1.0, } },
{ "Ne", new [] { 19.992435, 0.9048, 20.993843, 0.0027, 21.991383, 0.0925, } },
{ "Na", new [] { 22.9897677, 1.0, } },
{ "Mg", new [] { 23.9850423, 0.7899, 24.985837, 0.1, 25.982593, 0.1101, } },
{ "Al", new [] { 26.981539, 1.0, } },
{ "Si", new [] { 27.9769265, 0.9223, 28.976495, 0.0467, 29.97377, 0.031, } },
{ "P", new [] { 30.973762, 1.0, } },
{ "S", new [] { 31.9720707, 0.95021, 32.971456, 0.00745, 33.967866, 0.04221, 35.96708, 0.00013, } },
{ "Cl", new [] { 34.96885272, 0.75529, 36.965902602, 0.24471, } },
{ "Ar", new [] { 35.967545, 0.00337, 37.962732, 0.00063, 39.962384, 0.996, } },
{ "K", new [] { 38.9637074, 0.932581, 39.963999, 0.000117, 40.961825, 0.067302, } },
{ "Ca", new [] { 39.9625906, 0.96941, 41.958618, 0.00647, 42.958766, 0.00135, 43.95548, 0.02086, 45.953689, 0.00004, 47.952533, 0.00187, } },
{ "Sc", new [] { 44.95591, 1.0, } },
{ "Ti", new [] { 45.952629, 0.08, 46.951764, 0.073, 47.947947, 0.738, 48.947871, 0.055, 49.944792, 0.054, } },
{ "V", new [] { 49.947161, 0.0025, 50.943962, 0.9975, } },
{ "Cr", new [] { 49.946046, 0.04345, 51.9405098, 0.8379, 52.940651, 0.095, 53.938882, 0.02365, } },
{ "Mn", new [] { 54.9380471, 1.0, } },
{ "Fe", new [] { 53.939612, 0.059, 55.9349393, 0.9172, 56.935396, 0.021, 57.933277, 0.0028, } },
{ "Co", new [] { 58.9331976, 1.0, } },
{ "Ni", new [] { 57.9353462, 0.6827, 59.930788, 0.261, 60.931058, 0.0113, 61.928346, 0.0359, 63.927968, 0.0091, } },
{ "Cu", new [] { 62.9295989, 0.6917, 64.927793, 0.3083, } },
{ "Zn", new [] { 63.9291448, 0.486, 65.926034, 0.279, 66.927129, 0.041, 67.924846, 0.188, 69.925325, 0.006, } },
{ "Ga", new [] { 68.92558, 0.60108, 70.9247, 0.39892, } },
{ "Ge", new [] { 69.92425, 0.205, 71.922079, 0.274, 72.923463, 0.078, 73.921177, 0.365, 75.921401, 0.078, } },
{ "As", new [] { 74.9215942, 1.0, } },
{ "Se", new [] { 73.922475934, 0.009, 75.919212, 0.091, 76.919912, 0.076, 77.919, 0.236, 79.9165196, 0.499, 81.916698, 0.089, } },
{ "Br", new [] { 78.9183361, 0.5069, 80.9162897, 0.4931, } },
{ "Kr", new [] { 77.914, 0.0035, 79.91638, 0.0225, 81.913482, 0.116, 82.914135, 0.115, 83.911507, 0.57, 85.910616, 0.173, } },
{ "Rb", new [] { 84.911794, 0.7217, 86.909187, 0.2783, } },
{ "Sr", new [] { 83.91343, 0.0056, 85.909267, 0.0986, 86.908884, 0.07, 87.905619, 0.8258, } },
{ "Y", new [] { 88.905849, 1.0, } },
{ "Zr", new [] { 89.904703, 0.5145, 90.905644, 0.1122, 91.905039, 0.1715, 93.906314, 0.1738, 95.908275, 0.028, } },
{ "Nb", new [] { 92.906377, 1.0, } },
{ "Mo", new [] { 91.906808, 0.1484, 93.905085, 0.0925, 94.90584, 0.1592, 95.904678, 0.1668, 96.90602, 0.0955, 97.9054073, 0.2413, 99.907477, 0.0963, } },
{ "Tc", new [] { 98.0, 1.0, } },
{ "Ru", new [] { 95.907599, 0.0554, 97.905287, 0.0186, 98.905939, 0.127, 99.904219, 0.126, 100.905582, 0.171, 101.904348, 0.316, 103.905424, 0.186, } },
{ "Rh", new [] { 102.9055, 1.0, } },
{ "Pd", new [] { 101.905634, 0.0102, 103.904029, 0.1114, 104.905079, 0.2233, 105.903478, 0.2733, 107.903895, 0.2646, 109.905167, 0.1172, } },
{ "Ag", new [] { 106.905092, 0.51839, 108.904757, 0.48161, } },
{ "Cd", new [] { 105.906461, 0.0125, 107.904176, 0.0089, 109.903005, 0.1249, 110.904182, 0.128, 111.902758, 0.2413, 112.9044, 0.1222, 113.903357, 0.2873, 115.904754, 0.0749, } },
{ "In", new [] { 112.904061, 0.043, 114.90388, 0.957, } },
{ "Sn", new [] { 111.904826, 0.0097, 113.902784, 0.0065, 114.903348, 0.0036, 115.901747, 0.1453, 116.902956, 0.0768, 117.901609, 0.2422, 118.90331, 0.0858, 119.9022, 0.3259, 121.90344, 0.0463, 123.905274, 0.0579, } },
{ "Sb", new [] { 120.903821, 0.574, 122.904216, 0.426, } },
{ "Te", new [] { 119.904048, 0.00095, 121.903054, 0.0259, 122.904271, 0.00905, 123.902823, 0.0479, 124.904433, 0.0712, 125.903314, 0.1893, 127.904463, 0.317, 129.906229, 0.3387, } },
{ "I", new [] { 126.904473, 1.0, } },
{ "Xe", new [] { 123.905894, 0.001, 125.904281, 0.0009, 127.903531, 0.0191, 128.90478, 0.264, 129.903509, 0.041, 130.905072, 0.212, 131.904144, 0.269, 133.905395, 0.104, 135.907214, 0.089, } },
{ "Cs", new [] { 132.905429, 1.0, } },
{ "Ba", new [] { 129.906282, 0.00106, 131.905042, 0.00101, 133.904486, 0.0242, 134.905665, 0.06593, 135.904553, 0.0785, 136.905812, 0.1123, 137.905232, 0.717, } },
{ "La", new [] { 137.90711, 0.0009, 138.906347, 0.9991, } },
{ "Ce", new [] { 135.90714, 0.0019, 137.905985, 0.0025, 139.905433, 0.8843, 141.909241, 0.1113, } },
{ "Pr", new [] { 140.907647, 1.0, } },
{ "Nd", new [] { 141.907719, 0.2713, 142.90981, 0.1218, 143.910083, 0.238, 144.91257, 0.083, 145.913113, 0.1719, 147.916889, 0.0576, 149.920887, 0.0564, } },
{ "Pm", new [] { 145.0, 1.0, } },
{ "Sm", new [] { 143.911998, 0.031, 146.914895, 0.15, 147.91482, 0.113, 148.917181, 0.138, 149.917273, 0.074, 151.919729, 0.267, 153.922206, 0.227, } },
{ "Eu", new [] { 150.919847, 0.478, 152.921225, 0.522, } },
{ "Gd", new [] { 151.919786, 0.002, 153.920861, 0.0218, 154.922618, 0.148, 155.922118, 0.2047, 156.923956, 0.1565, 157.924099, 0.2484, 159.927049, 0.2186, } },
{ "Tb", new [] { 158.925342, 1.0, } },
{ "Dy", new [] { 155.925277, 0.0006, 157.924403, 0.001, 159.925193, 0.0234, 160.92693, 0.189, 161.926795, 0.255, 162.928728, 0.249, 163.929171, 0.282, } },
{ "Ho", new [] { 164.930319, 1.0, } },
{ "Er", new [] { 161.928775, 0.0014, 163.929198, 0.0161, 165.93029, 0.336, 166.932046, 0.2295, 167.932368, 0.268, 169.935461, 0.149, } },
{ "Tm", new [] { 168.934212, 1.0, } },
{ "Yb", new [] { 167.933894, 0.0013, 169.934759, 0.0305, 170.936323, 0.143, 171.936378, 0.219, 172.938208, 0.1612, 173.938859, 0.318, 175.942564, 0.127, } },
{ "Lu", new [] { 174.94077, 0.9741, 175.942679, 0.0259, } },
{ "Hf", new [] { 173.940044, 0.00162, 175.941406, 0.05206, 176.943217, 0.18606, 177.943696, 0.27297, 178.945812, 0.13629, 179.946545, 0.351, } },
{ "Ta", new [] { 179.947462, 0.00012, 180.947992, 0.99988, } },
{ "W", new [] { 179.946701, 0.0012, 181.948202, 0.263, 182.95022, 0.1428, 183.950928, 0.307, 185.954357, 0.286, } },
{ "Re", new [] { 184.952951, 0.374, 186.955744, 0.626, } },
{ "Os", new [] { 183.952488, 0.0002, 185.95383, 0.0158, 186.955741, 0.016, 187.95586, 0.133, 188.958137, 0.161, 189.958436, 0.264, 191.961467, 0.41, } },
{ "Ir", new [] { 190.960584, 0.373, 192.962917, 0.627, } },
{ "Pt", new [] { 189.959917, 0.0001, 191.961019, 0.0079, 193.962655, 0.329, 194.964766, 0.338, 195.964926, 0.253, 197.967869, 0.072, } },
{ "Au", new [] { 196.966543, 1.0, } },
{ "Hg", new [] { 195.965807, 0.0015, 197.966743, 0.1, 198.968254, 0.169, 199.9683, 0.231, 200.970277, 0.132, 201.970617, 0.298, 203.973467, 0.0685, } },
{ "Tl", new [] { 202.97232, 0.29524, 204.974401, 0.70476, } },
{ "Pb", new [] { 203.97302, 0.014, 205.97444, 0.241, 206.975872, 0.221, 207.976627, 0.524, } },
{ "Bi", new [] { 208.980374, 1.0, } },
{ "Po", new [] { 209.0, 1.0, } },
{ "At", new [] { 210.0, 1.0, } },
{ "Rn", new [] { 222.0, 1.0, } },
{ "Fr", new [] { 223.0, 1.0, } },
{ "Ra", new [] { 226.025, 1.0, } },
{ "Ac", new [] { 227.028, 1.0, } },
{ "Th", new [] { 232.038054, 1.0, } },
{ "Pa", new [] { 231.0359, 1.0, } },
{ "U", new [] { 234.040946, 0.000055, 235.043924, 0.0072, 238.050784, 0.992745, } },
{ "Np", new [] { 237.048, 1.0, } },
{ "Pu", new [] { 244.0, 1.0, } },
{ "Am", new [] { 243.0, 1.0, } },
{ "Cm", new [] { 247.0, 1.0, } },
{ "Bk", new [] { 247.0, 1.0, } },
{ "Cf", new [] { 251.0, 1.0, } },
{ "Es", new [] { 252.0, 1.0, } },
{ "Fm", new [] { 257.0, 1.0, } },
{ "Md", new [] { 258.0, 1.0, } },
{ "No", new [] { 259.0, 1.0, } },
{ "Lr", new [] { 260.0, 1.0, } },
};
// ReSharper restore LocalizableElement
var dict = new Dictionary <string, MassDistribution>();
foreach (var entry in defaults)
{
var isotopes = new Dictionary <double, double>();
for (int i = 0; i < entry.Value.Length; i += 2)
{
isotopes.Add(entry.Value[i], entry.Value[i + 1]);
}
dict.Add(entry.Key, MassDistribution.NewInstance(isotopes, 0, 0));
}
Default = new IsotopeAbundances(dict);
}
public AminoAcidFormulas SetIsotopeAbundances(IsotopeAbundances newAbundances)
{
return(ChangeProp(ImClone(this), im => im.IsotopeAbundances = newAbundances));
}
static IsotopeAbundances()
{
// These values may be easily updated to current NIST values using the tool at pwiz_tools\Skyline\Executables\ParseIsotopeAbundancesFromNIST
// ReSharper disable LocalizableElement
var defaults = new Dictionary <string, double[]>
{
// These values obtained 3/25/2019 from https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl?ele=&all=all&ascii=ascii2&isotype=some
{ "H", new[] { 1.00782503223, 0.999885, 2.01410177812, 0.000115, } },
{ "He", new[] { 3.0160293201, 0.00000134, 4.00260325413, 0.99999866, } },
{ "Li", new[] { 6.0151228874, 0.0759, 7.0160034366, 0.9241, } },
{ "Be", new[] { 9.012183065, 1.0, } },
{ "B", new[] { 10.01293695, 0.199, 11.00930536, 0.801, } },
{ "C", new[] { 12.0000000, 0.9893, 13.00335483507, 0.0107, } },
{ "N", new[] { 14.00307400443, 0.99636, 15.00010889888, 0.00364, } },
{ "O", new[] { 15.99491461957, 0.99757, 16.99913175650, 0.00038, 17.99915961286, 0.00205, } },
{ "F", new[] { 18.99840316273, 1.0, } },
{ "Ne", new[] { 19.9924401762, 0.9048, 20.993846685, 0.0027, 21.991385114, 0.0925, } },
{ "Na", new[] { 22.9897692820, 1.0, } },
{ "Mg", new[] { 23.985041697, 0.7899, 24.985836976, 0.1000, 25.982592968, 0.1101, } },
{ "Al", new[] { 26.98153853, 1.0, } },
{ "Si", new[] { 27.97692653465, 0.92223, 28.97649466490, 0.04685, 29.973770136, 0.03092, } },
{ "P", new[] { 30.97376199842, 1.0, } },
{ "S", new[] { 31.9720711744, 0.9499, 32.9714589098, 0.0075, 33.967867004, 0.0425, 35.96708071, 0.0001, } },
{ "Cl", new[] { 34.968852682, 0.7576, 36.965902602, 0.2424, } },
{ "Ar", new[] { 35.967545105, 0.003336, 37.96273211, 0.000629, 39.9623831237, 0.996035, } },
{ "K", new[] { 38.9637064864, 0.932581, 39.963998166, 0.000117, 40.9618252579, 0.067302, } },
{ "Ca", new[] { 39.962590863, 0.96941, 41.95861783, 0.00647, 42.95876644, 0.00135, 43.95548156, 0.02086, 45.9536890, 0.00004, 47.95252276, 0.00187, } },
{ "Sc", new[] { 44.95590828, 1.0, } },
{ "Ti", new[] { 45.95262772, 0.0825, 46.95175879, 0.0744, 47.94794198, 0.7372, 48.94786568, 0.0541, 49.94478689, 0.0518, } },
{ "V", new[] { 49.94715601, 0.00250, 50.94395704, 0.99750, } },
{ "Cr", new[] { 49.94604183, 0.04345, 51.94050623, 0.83789, 52.94064815, 0.09501, 53.93887916, 0.02365, } },
{ "Mn", new[] { 54.93804391, 1.0, } },
{ "Fe", new[] { 53.93960899, 0.05845, 55.93493633, 0.91754, 56.93539284, 0.02119, 57.93327443, 0.00282, } },
{ "Co", new[] { 58.93319429, 1.0, } },
{ "Ni", new[] { 57.93534241, 0.68077, 59.93078588, 0.26223, 60.93105557, 0.011399, 61.92834537, 0.036346, 63.92796682, 0.009255, } },
{ "Cu", new[] { 62.92959772, 0.6915, 64.92778970, 0.3085, } },
{ "Zn", new[] { 63.92914201, 0.4917, 65.92603381, 0.2773, 66.92712775, 0.0404, 67.92484455, 0.1845, 69.9253192, 0.0061, } },
{ "Ga", new[] { 68.9255735, 0.60108, 70.92470258, 0.39892, } },
{ "Ge", new[] { 69.92424875, 0.2057, 71.922075826, 0.2745, 72.923458956, 0.0775, 73.921177761, 0.3650, 75.921402726, 0.0773, } },
{ "As", new[] { 74.92159457, 1.0, } },
{ "Se", new[] { 73.922475934, 0.0089, 75.919213704, 0.0937, 76.919914154, 0.0763, 77.91730928, 0.2377, 79.9165218, 0.4961, 81.9166995, 0.0873, } },
{ "Br", new[] { 78.9183376, 0.5069, 80.9162897, 0.4931, } },
{ "Kr", new[] { 77.92036494, 0.00355, 79.91637808, 0.02286, 81.91348273, 0.11593, 82.91412716, 0.11500, 83.9114977282, 0.56987, 85.9106106269, 0.17279, } },
{ "Rb", new[] { 84.9117897379, 0.7217, 86.9091805310, 0.2783, } },
{ "Sr", new[] { 83.9134191, 0.0056, 85.9092606, 0.0986, 86.9088775, 0.0700, 87.9056125, 0.8258, } },
{ "Y", new[] { 88.9058403, 1.0, } },
{ "Zr", new[] { 89.9046977, 0.5145, 90.9056396, 0.1122, 91.9050347, 0.1715, 93.9063108, 0.1738, 95.9082714, 0.0280, } },
{ "Nb", new[] { 92.9063730, 1.0, } },
{ "Mo", new[] { 91.90680796, 0.1453, 93.90508490, 0.0915, 94.90583877, 0.1584, 95.90467612, 0.1667, 96.90601812, 0.0960, 97.90540482, 0.2439, 99.9074718, 0.0982, } },
{ "Tc", new[] { 98.0, 1.0, } },
{ "Ru", new[] { 95.90759025, 0.0554, 97.9052868, 0.0187, 98.9059341, 0.1276, 99.9042143, 0.1260, 100.9055769, 0.1706, 101.9043441, 0.3155, 103.9054275, 0.1862, } },
{ "Rh", new[] { 102.9054980, 1.0, } },
{ "Pd", new[] { 101.9056022, 0.0102, 103.9040305, 0.1114, 104.9050796, 0.2233, 105.9034804, 0.2733, 107.9038916, 0.2646, 109.90517220, 0.1172, } },
{ "Ag", new[] { 106.9050916, 0.51839, 108.9047553, 0.48161, } },
{ "Cd", new[] { 105.9064599, 0.0125, 107.9041834, 0.0089, 109.90300661, 0.1249, 110.90418287, 0.1280, 111.90276287, 0.2413, 112.90440813, 0.1222, 113.90336509, 0.2873, 115.90476315, 0.0749, } },
{ "In", new[] { 112.90406184, 0.0429, 114.903878776, 0.9571, } },
{ "Sn", new[] { 111.90482387, 0.0097, 113.9027827, 0.0066, 114.903344699, 0.0034, 115.90174280, 0.1454, 116.90295398, 0.0768, 117.90160657, 0.2422, 118.90331117, 0.0859, 119.90220163, 0.3258, 121.9034438, 0.0463, 123.9052766, 0.0579, } },
{ "Sb", new[] { 120.9038120, 0.5721, 122.9042132, 0.4279, } },
{ "Te", new[] { 119.9040593, 0.0009, 121.9030435, 0.0255, 122.9042698, 0.0089, 123.9028171, 0.0474, 124.9044299, 0.0707, 125.9033109, 0.1884, 127.90446128, 0.3174, 129.906222748, 0.3408, } },
{ "I", new[] { 126.9044719, 1.0, } },
{ "Xe", new[] { 123.9058920, 0.000952, 125.9042983, 0.000890, 127.9035310, 0.019102, 128.9047808611, 0.264006, 129.903509349, 0.040710, 130.90508406, 0.212324, 131.9041550856, 0.269086, 133.90539466, 0.104357, 135.907214484, 0.088573, } },
{ "Cs", new[] { 132.9054519610, 1.0, } },
{ "Ba", new[] { 129.9063207, 0.00106, 131.9050611, 0.00101, 133.90450818, 0.02417, 134.90568838, 0.06592, 135.90457573, 0.07854, 136.90582714, 0.11232, 137.90524700, 0.71698, } },
{ "La", new[] { 137.9071149, 0.0008881, 138.9063563, 0.9991119, } },
{ "Ce", new[] { 135.90712921, 0.00185, 137.905991, 0.00251, 139.9054431, 0.88450, 141.9092504, 0.11114, } },
{ "Pr", new[] { 140.9076576, 1.0, } },
{ "Nd", new[] { 141.9077290, 0.27152, 142.9098200, 0.12174, 143.9100930, 0.23798, 144.9125793, 0.08293, 145.9131226, 0.17189, 147.9168993, 0.05756, 149.9209022, 0.05638, } },
{ "Pm", new[] { 145.0, 1.0, } },
{ "Sm", new[] { 143.9120065, 0.0307, 146.9149044, 0.1499, 147.9148292, 0.1124, 148.9171921, 0.1382, 149.9172829, 0.0738, 151.9197397, 0.2675, 153.9222169, 0.2275, } },
{ "Eu", new[] { 150.9198578, 0.4781, 152.9212380, 0.5219, } },
{ "Gd", new[] { 151.9197995, 0.0020, 153.9208741, 0.0218, 154.9226305, 0.1480, 155.9221312, 0.2047, 156.9239686, 0.1565, 157.9241123, 0.2484, 159.9270624, 0.2186, } },
{ "Tb", new[] { 158.9253547, 1.0, } },
{ "Dy", new[] { 155.9242847, 0.00056, 157.9244159, 0.00095, 159.9252046, 0.02329, 160.9269405, 0.18889, 161.9268056, 0.25475, 162.9287383, 0.24896, 163.9291819, 0.28260, } },
{ "Ho", new[] { 164.9303288, 1.0, } },
{ "Er", new[] { 161.9287884, 0.00139, 163.9292088, 0.01601, 165.9302995, 0.33503, 166.9320546, 0.22869, 167.9323767, 0.26978, 169.9354702, 0.14910, } },
{ "Tm", new[] { 168.9342179, 1.0, } },
{ "Yb", new[] { 167.9338896, 0.00123, 169.9347664, 0.02982, 170.9363302, 0.1409, 171.9363859, 0.2168, 172.9382151, 0.16103, 173.9388664, 0.32026, 175.9425764, 0.12996, } },
{ "Lu", new[] { 174.9407752, 0.97401, 175.9426897, 0.02599, } },
{ "Hf", new[] { 173.9400461, 0.0016, 175.9414076, 0.0526, 176.9432277, 0.1860, 177.9437058, 0.2728, 178.9458232, 0.1362, 179.9465570, 0.3508, } },
{ "Ta", new[] { 179.9474648, 0.0001201, 180.9479958, 0.9998799, } },
{ "W", new[] { 179.9467108, 0.0012, 181.94820394, 0.2650, 182.95022275, 0.1431, 183.95093092, 0.3064, 185.9543628, 0.2843, } },
{ "Re", new[] { 184.9529545, 0.3740, 186.9557501, 0.6260, } },
{ "Os", new[] { 183.9524885, 0.0002, 185.9538350, 0.0159, 186.9557474, 0.0196, 187.9558352, 0.1324, 188.9581442, 0.1615, 189.9584437, 0.2626, 191.9614770, 0.4078, } },
{ "Ir", new[] { 190.9605893, 0.373, 192.9629216, 0.627, } },
{ "Pt", new[] { 189.9599297, 0.00012, 191.9610387, 0.00782, 193.9626809, 0.3286, 194.9647917, 0.3378, 195.96495209, 0.2521, 197.9678949, 0.07356, } },
{ "Au", new[] { 196.96656879, 1.0, } },
{ "Hg", new[] { 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, } },
{ "Tl", new[] { 202.9723446, 0.2952, 204.9744278, 0.7048, } },
{ "Pb", new[] { 203.9730440, 0.014, 205.9744657, 0.241, 206.9758973, 0.221, 207.9766525, 0.524, } },
{ "Bi", new[] { 208.9803991, 1.0, } },
{ "Po", new[] { 209.0, 1.0, } },
{ "At", new[] { 210.0, 1.0, } },
{ "Rn", new[] { 222.0, 1.0, } },
{ "Fr", new[] { 223.0, 1.0, } },
{ "Ra", new[] { 226.0, 1.0, } },
{ "Ac", new[] { 227.0, 1.0, } },
{ "Th", new[] { 232.0380558, 1.0, } },
{ "Pa", new[] { 231.0358842, 1.0, } },
{ "U", new[] { 234.0409523, 0.000054, 235.0439301, 0.007204, 238.0507884, 0.992742, } },
{ "Np", new[] { 237.0, 1.0, } },
{ "Pu", new[] { 244.0, 1.0, } },
{ "Am", new[] { 243.0613813, 1.0, } },
{ "Cm", new[] { 246.0672238, 1.0, } },
{ "Bk", new[] { 249.0749877, 1.0, } },
{ "Cf", new[] { 251.0795886, 1.0, } },
{ "Es", new[] { 252.082980, 1.0, } },
{ "Fm", new[] { 257.0951061, 1.0, } },
{ "Md", new[] { 260.10365, 1.0, } },
{ "No", new[] { 259.10103, 1.0, } },
{ "Lr", new[] { 262.10961, 1.0, } },
{ "Rf", new[] { 267.12179, 1.0, } },
{ "Db", new[] { 268.12567, 1.0, } },
{ "Sg", new[] { 271.13393, 1.0, } },
{ "Bh", new[] { 272.13826, 1.0, } },
{ "Hs", new[] { 270.13429, 1.0, } },
{ "Mt", new[] { 276.15159, 1.0, } },
{ "Ds", new[] { 281.16451, 1.0, } },
{ "Rg", new[] { 280.16514, 1.0, } },
{ "Cn", new[] { 285.17712, 1.0, } },
{ "Nh", new[] { 284.17873, 1.0, } },
{ "Fl", new[] { 289.19042, 1.0, } },
{ "Mc", new[] { 288.19274, 1.0, } },
{ "Lv", new[] { 293.20449, 1.0, } },
{ "Ts", new[] { 292.20746, 1.0, } },
{ "Og", new[] { 294.21392, 1.0, } },
};
// These values have been used in Skyline for a very long time, changing them even a little causes test havoc
var traditional_Skyline_CHONPS = new Dictionary <string, double[]>
{
{ "H", new [] { 1.007825035, 0.999855, 2.014101779, 0.000145, } },
{ "C", new [] { 12.0, 0.98916, 13.0033548378, 0.01084, } },
{ "N", new [] { 14.003074, 0.99633, 15.0001088984, 0.00366, } },
{ "O", new [] { 15.99491463, 0.997576009706, 16.9991315, 0.000378998479, 17.9991604, 0.002044991815, } },
{ "P", new [] { 30.973762, 1.0, } },
{ "S", new [] { 31.9720707, 0.95021, 32.971456, 0.00745, 33.967866, 0.04221, 35.96708, 0.00013, } },
};
// ReSharper restore LocalizableElement
var dict = new Dictionary <string, MassDistribution>();
foreach (var entry in defaults)
{
var isotopes = new Dictionary <double, double>();
var list = traditional_Skyline_CHONPS.ContainsKey(entry.Key)
? traditional_Skyline_CHONPS[entry.Key]
: entry.Value;
for (int i = 0; i < list.Length; i += 2)
{
isotopes.Add(list[i], list[i + 1]);
}
dict.Add(entry.Key, MassDistribution.NewInstance(isotopes, 0, 0));
}
Default = new IsotopeAbundances(dict);
}
