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public static Ion[] GetKnownIons(bool removeDuplicates = true) |
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{ |
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List<Ion> ions = new() |
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{ |
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// Inorganic Cations |
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MakeReferenceIon("Ag", +1, 61.9), |
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MakeReferenceIon("Al", +3, 61), |
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MakeReferenceIon("Ba", +2, 63.9), |
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MakeReferenceIon("Be", +2, 45), |
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MakeReferenceIon("Ca", +2, 59.5), |
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MakeReferenceIon("Cd", +2, 54), |
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MakeReferenceIon("Ce", +3, 70), |
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MakeReferenceIon("Co", +2, 53), |
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MakeReferenceIon("Co(NH3)6", +3, 100), |
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MakeReferenceIon("Co(ethylenediamine)3", +3, 74.7), |
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MakeReferenceIon("Cr", +3, 67), |
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MakeReferenceIon("Cs", +1, 77.3), |
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MakeReferenceIon("Cu", +2, 56.6), |
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MakeReferenceIon("D", +1, 213.7), |
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MakeReferenceIon("Dy", +3, 65.7), |
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MakeReferenceIon("Er", +3, 66), |
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MakeReferenceIon("Eu", +3, 67.9), |
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MakeReferenceIon("FeII", +2, 53.5), |
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MakeReferenceIon("FeIII", +3, 69), |
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MakeReferenceIon("Gd", +3, 67.4), |
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MakeReferenceIon("H", +1, 350.1), |
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MakeReferenceIon("Hg2", +2, 68.7), |
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MakeReferenceIon("Hg", +2, 63.6), |
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MakeReferenceIon("Ho", +3, 66.3), |
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MakeReferenceIon("K", +1, 73.5), |
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MakeReferenceIon("La", +3, 69.6), |
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MakeReferenceIon("Li", +1, 38.69), |
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MakeReferenceIon("Mg", +2, 53.06), |
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MakeReferenceIon("Mn", +2, 53.5), |
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MakeReferenceIon("NH", 4, 73.7), |
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MakeReferenceIon("N2H5", +1, 59), |
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MakeReferenceIon("Na", +1, 50.11), |
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MakeReferenceIon("Nd", +3, 69.6), |
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MakeReferenceIon("Ni", +2, 50), |
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MakeReferenceIon("Pb", +2, 71), |
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MakeReferenceIon("Pr", +3, 69.6), |
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MakeReferenceIon("Ra", +2, 66.8), |
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MakeReferenceIon("Rb", +1, 77.8), |
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MakeReferenceIon("Sc", +3, 64.7), |
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MakeReferenceIon("Sm", +3, 68.5), |
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MakeReferenceIon("Sr", +2, 59.46), |
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MakeReferenceIon("Tl", +1, 74.9), |
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MakeReferenceIon("Tm", +3, 65.5), |
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MakeReferenceIon("UO2", +2, 32), |
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MakeReferenceIon("Y", +3, 62), |
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MakeReferenceIon("Yb", +3, 65.2), |
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MakeReferenceIon("Zn", +2, 52.8), |
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// Inorganic Anions |
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MakeReferenceIon("Au(CN)2", -1, 50), |
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MakeReferenceIon("Au(CN)4", -1, 36), |
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MakeReferenceIon("B(C6H5)4", -1, 21), |
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MakeReferenceIon("Br", -1, 78.1), |
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MakeReferenceIon("Br3", -1, 43), |
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MakeReferenceIon("BrO3", -1, 55.7), |
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MakeReferenceIon("Cl", -1, 76.31), |
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MakeReferenceIon("ClO2", -1, 52), |
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MakeReferenceIon("ClO3", -1, 64.6), |
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MakeReferenceIon("ClO4", -1, 67.3), |
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MakeReferenceIon("CN", -1, 78), |
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MakeReferenceIon("CO3", -2, 69.3), |
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MakeReferenceIon("Co(CN)6", -3, 98.9), |
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MakeReferenceIon("CrO4", -2, 85), |
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MakeReferenceIon("F", -1, 55.4), |
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MakeReferenceIon("Fe(CN)6 IIII", -4, 110.4), |
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MakeReferenceIon("Fe(CN)6 III", -3, 100.9), |
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MakeReferenceIon("H2AsO4", -1, 34), |
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MakeReferenceIon("HCO3", -1, 44.5), |
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MakeReferenceIon("HF2", -1, 75), |
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MakeReferenceIon("HPO4", -2, 33), |
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MakeReferenceIon("H2PO4", -1, 33), |
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MakeReferenceIon("HS", -1, 65), |
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MakeReferenceIon("HSO3", -1, 50), |
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MakeReferenceIon("HSO4", -1, 50), |
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MakeReferenceIon("H2SbO4", -1, 31), |
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MakeReferenceIon("I", -1, 76.9), |
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MakeReferenceIon("IO3", -1, 40.5), |
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MakeReferenceIon("IO4", -1, 54.5), |
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MakeReferenceIon("MnO4", -1, 61.3), |
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MakeReferenceIon("MoO4", -2, 74.5), |
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MakeReferenceIon("N3", -1, 69.5), |
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MakeReferenceIon("N(CN)2", -1, 54.5), |
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MakeReferenceIon("NO2", -1, 71.8), |
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MakeReferenceIon("NO3", -1, 71.42), |
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MakeReferenceIon("NH2SO3 (sulfamate)", -1, 48.6), |
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MakeReferenceIon("OCN (cyanate)", -1, 64.6), |
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MakeReferenceIon("OH", -1, 198), |
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MakeReferenceIon("PF6", -1, 56.9), |
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MakeReferenceIon("PO3F", -2, 63.3), |
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MakeReferenceIon("PO4", -3, 69), |
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MakeReferenceIon("P2O7", -4, 96), |
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MakeReferenceIon("P3O9", -3, 83.6), |
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MakeReferenceIon("P3O10", -5, 109), |
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MakeReferenceIon("ReO4", -1, 54.9), |
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MakeReferenceIon("SCN (thiocyanate)", -1, 66.5), |
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MakeReferenceIon("SeCN", -1, 64.7), |
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MakeReferenceIon("SeO4", -2, 75.7), |
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MakeReferenceIon("SO3", -2, 79.9), |
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MakeReferenceIon("SO4", -2, 80), |
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MakeReferenceIon("S2O3", -2, 85), |
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MakeReferenceIon("S2O4", -2, 66.5), |
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MakeReferenceIon("S2O6", -2, 93), |
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MakeReferenceIon("S2O8", -2, 86), |
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MakeReferenceIon("WO4", -2, 69.4), |
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// Organic Cations |
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MakeReferenceIon("Decylpyridinium", +1, 29.5), |
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MakeReferenceIon("Diethylammonium", +1, 42), |
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MakeReferenceIon("Dimethylammonium", +1, 51.5), |
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MakeReferenceIon("Dipropylammonium", +1, 30.1), |
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MakeReferenceIon("Dodecylammonium", +1, 23.8), |
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MakeReferenceIon("Ethylammonium", +1, 47.2), |
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MakeReferenceIon("Ethyltrimethylammonium", +1, 40.5), |
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MakeReferenceIon("Isobutylammonium", +1, 38), |
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MakeReferenceIon("Methylammonium", +1, 58.3), |
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MakeReferenceIon("Piperidinium", +1, 37.2), |
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MakeReferenceIon("Propylammonium", +1, 40.8), |
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MakeReferenceIon("Tetrabutylammonium", +1, 19.5), |
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MakeReferenceIon("Tetraethylammonium", +1, 32.6), |
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MakeReferenceIon("Tetramethylammonium", +1, 44.9), |
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MakeReferenceIon("Tetrapropylammonium", +1, 23.5), |
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MakeReferenceIon("Triethylsulfonium", +1, 36.1), |
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MakeReferenceIon("Trimethylammonium", +1, 47.2), |
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MakeReferenceIon("Trimethylsulfonium", +1, 51.4), |
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MakeReferenceIon("Tripropylammonium", +1, 26.1), |
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// Organic Anions |
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MakeReferenceIon("Acetate", -1, 41), |
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MakeReferenceIon("Benzoate", -1, 32.4), |
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MakeReferenceIon("Bromoacetate", -1, 39.2), |
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MakeReferenceIon("Bromobenzoate", -1, 30), |
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MakeReferenceIon("Butanoate", -1, 32.6), |
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MakeReferenceIon("Chloroacetate", -1, 42.2), |
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MakeReferenceIon("m-Chlorobenzoate", -1, 31), |
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MakeReferenceIon("o-Chlorobenzoate", -1, 30.5), |
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MakeReferenceIon("Citrate", -3, 70.2), |
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MakeReferenceIon("Crotonate", -1, 33.2), |
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MakeReferenceIon("Cyanoacetate", -1, 43.4), |
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MakeReferenceIon("Cyclohexanecarboxylate", -1, 28.7), |
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MakeReferenceIon("Cyclopropane-1,3-dicarboxylate2", -1, 53.4), |
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MakeReferenceIon("Decylsulfonate", -1, 26), |
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MakeReferenceIon("Dichloroacetate", -1, 38.3), |
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MakeReferenceIon("Diethylbarbiturate", -2, 26.3), |
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MakeReferenceIon("Dihydrogencitrate", -1, 30), |
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MakeReferenceIon("Dimethylmalonate", -2, 49.4), |
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MakeReferenceIon("3, 5-Dinitrobenzoate", -1, 28.3), |
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MakeReferenceIon("Dodecylsulfonate", -1, 24), |
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MakeReferenceIon("Ethylmalonate", -1, 49.3), |
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MakeReferenceIon("Ethylsulfonate", -1, 39.6), |
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MakeReferenceIon("Fluoroacetate", -1, 44.4), |
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MakeReferenceIon("Fluorobenzoate", -1, 33), |
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MakeReferenceIon("Formate", -1, 54.6), |
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MakeReferenceIon("Fumarate", -2, 61.8), |
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MakeReferenceIon("Glutarate", -2, 52.6), |
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MakeReferenceIon("Hydrogenoxalate", -1, 40.2), |
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MakeReferenceIon("Iodoacetate", -1, 40.6), |
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MakeReferenceIon("Lactate", -1, 38.8), |
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MakeReferenceIon("Malate", -2, 58.8), |
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MakeReferenceIon("Malonate", -1, 63.5), |
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MakeReferenceIon("3-Methylbutanoate", -1, 32.7), |
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MakeReferenceIon("Methylsulfonate", -1, 48.8), |
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MakeReferenceIon("Naphthylacetate", -1, 28.4), |
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MakeReferenceIon("1, 8-Octanedioate", -2, 36), |
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MakeReferenceIon("Octylsulfonate", -1, 29), |
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MakeReferenceIon("Oxalate", -2, 74.11), |
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MakeReferenceIon("Phenylacetate", -1, 30.6), |
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MakeReferenceIon("m-Phthalate", -2, 54.7), |
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MakeReferenceIon("o-Phthalate", -2, 52.3), |
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MakeReferenceIon("Picrate", -1, 30.37), |
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MakeReferenceIon("Propanoate", -1, 35.8), |
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MakeReferenceIon("Propylsulfonate", -1, 37.1), |
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MakeReferenceIon("Salicylate", -1, 36), |
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MakeReferenceIon("Succinate", -2, 58.8), |
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MakeReferenceIon("Tartrate", -2, 59.6), |
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MakeReferenceIon("Trichloroacetate", -1, 36.6), |
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MakeReferenceIon("Trimethylacetate", -1, 31.9), |
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// UNSW Medicine |
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// https://medicalsciences.med.unsw.edu.au/research/research-services/ies/ionicmobilitytables |
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MakeReferenceIonScaledToK("Choline", +1, 0.51), |
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MakeReferenceIonScaledToK("Cs", +1, 1.05), |
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MakeReferenceIonScaledToK("K", +1, 1), |
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MakeReferenceIonScaledToK("Li", +1, 0.526), |
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MakeReferenceIonScaledToK("NH4 (Ammonium)", +1, 1.001), |
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MakeReferenceIonScaledToK("Na", +1, 0.682), |
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MakeReferenceIonScaledToK("Rb", +1, 1.059), |
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MakeReferenceIonScaledToK("TEA (TetraethylAmmonium)", +1, 0.444), |
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MakeReferenceIonScaledToK("TMA (TetramethylAmmonium)", +1, 0.611), |
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MakeReferenceIonScaledToK("Acetate", -1, 0.556), |
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MakeReferenceIonScaledToK("Benzoate", -1, 0.441), |
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MakeReferenceIonScaledToK("Br", -1, 1.063), |
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MakeReferenceIonScaledToK("Cl", -1, 1.0382), |
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MakeReferenceIonScaledToK("ClO4 (Perchlorate)", -1, 0.916), |
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MakeReferenceIonScaledToK("F", -1, 0.753), |
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MakeReferenceIonScaledToK("H2PO", -1, 0.45), |
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MakeReferenceIonScaledToK("HCO3", -1, 0.605), |
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MakeReferenceIonScaledToK("I", -1, 1.0456), |
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MakeReferenceIonScaledToK("NO3 (Nitrate)", -1, 0.972), |
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MakeReferenceIonScaledToK("Picrate", -1, 0.411), |
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MakeReferenceIonScaledToK("Propionate", -1, 0.487), |
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MakeReferenceIonScaledToK("SCN (Thiocyanate)", -1, 0.901), |
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MakeReferenceIonScaledToK("Co", +2, 0.367), |
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MakeReferenceIonScaledToK("Mg", +2, 0.361), |
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MakeReferenceIonScaledToK("HPO4", -1, 0.39), |
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MakeReferenceIonScaledToK("SO4", -2, 0.544), |
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MakeReferenceIonScaledToK("NMDG", +1, 0.33), |
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MakeReferenceIonScaledToK("Tris", +1, 0.4), |
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MakeReferenceIonScaledToK("Aspartate", -1, 0.3), |
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MakeReferenceIonScaledToK("Gluconate", -1, 0.33), |
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MakeReferenceIonScaledToK("Glutamate", -1, 0.26), |
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MakeReferenceIonScaledToK("HEPES", -1, 0.3), |
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MakeReferenceIonScaledToK("Isethionate", -1, 0.52), |
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MakeReferenceIonScaledToK("MES", -1, 0.37), |
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MakeReferenceIonScaledToK("MOPS", -1, 0.35), |
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MakeReferenceIonScaledToK("EGTA(2-)", -2, 0.24), |
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MakeReferenceIonScaledToK("EGTA(3-)", -3, 0.25), |
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MakeReferenceIonScaledToK("Thallium", +1, 1.02), |
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MakeReferenceIonScaledToK("Butyrate", -1, 0.44), |
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MakeReferenceIonScaledToK("Citrate", -3, 0.318), |
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MakeReferenceIonScaledToK("2-(Methyl-Amino) Ethanol", +1, 0.49), |
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MakeReferenceIonScaledToK("N-Methylethanolamine", +1, 0.49), |
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MakeReferenceIonScaledToK("Ag", +1, 0.842), |
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MakeReferenceIonScaledToK("Diethylammonium", +1, 0.57), |
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MakeReferenceIonScaledToK("Dimethylammonium", +1, 0.705), |
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MakeReferenceIonScaledToK("Ethyltrimethylammonium", +1, 0.551), |
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MakeReferenceIonScaledToK("H", +1, 4.757), |
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MakeReferenceIonScaledToK("Piperidinium", +1, 0.506), |
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MakeReferenceIonScaledToK("Tetrabutylammonium", +1, 0.265), |
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MakeReferenceIonScaledToK("Tetrapropylammonium", +1, 0.318), |
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MakeReferenceIonScaledToK("Triethylammonium", +1, 0.467), |
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MakeReferenceIonScaledToK("Trimethylammonium", +1, 0.643), |
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MakeReferenceIonScaledToK("Bromoacetate", -1, 0.533), |
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MakeReferenceIonScaledToK("Bromobenzoate", -1, 0.41), |
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//MakeReferenceIon2("Chloroacetate", -1, 0.541), // different by |
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MakeReferenceIonScaledToK("CNO (Cyanate)", -1, 0.879), |
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MakeReferenceIonScaledToK("Cyanoacetate", -1, 0.59), |
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MakeReferenceIonScaledToK("Dichloroacetate", -1, 0.521), |
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MakeReferenceIonScaledToK("Ethylsulfate", -1, 0.539), |
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MakeReferenceIonScaledToK("Ethylsulfonate", -1, 0.539), |
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MakeReferenceIonScaledToK("Fluoroacetate", -1, 0.604), |
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MakeReferenceIonScaledToK("Fluorobenzoate", -1, 0.45), |
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MakeReferenceIonScaledToK("Formate", -1, 0.743), |
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MakeReferenceIonScaledToK("Iodoacetate", -1, 0.552), |
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MakeReferenceIonScaledToK("Lactate", -1, 0.528), |
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MakeReferenceIonScaledToK("Methylsulfate", -1, 0.664), |
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MakeReferenceIonScaledToK("methanesulfonate", -1, 0.664), |
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MakeReferenceIonScaledToK("Methylsulfonate", -1, 0.664), |
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MakeReferenceIonScaledToK("OH (hydroxide)", -1, 2.69), |
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MakeReferenceIonScaledToK("ReO4 (Rhenate)", -1, 0.747), |
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MakeReferenceIonScaledToK("Salicylate", -1, 0.49), |
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MakeReferenceIonScaledToK("Trichloroacetate", -1, 0.476), |
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MakeReferenceIonScaledToK("Cd", +2, 0.37), |
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MakeReferenceIonScaledToK("Cu", +2, 0.365), |
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MakeReferenceIonScaledToK("Fe", +2, 0.37), |
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MakeReferenceIonScaledToK("Hg", +2, 0.433), |
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MakeReferenceIonScaledToK("Mn", +2, 0.364), |
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MakeReferenceIonScaledToK("Ni", +2, 0.337), |
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MakeReferenceIonScaledToK("Pb", +2, 0.48), |
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MakeReferenceIonScaledToK("Malate", -2, 0.4), |
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MakeReferenceIonScaledToK("Maleate", -2, 0.421), |
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MakeReferenceIonScaledToK("Oxalate", -2, 0.504), |
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MakeReferenceIonScaledToK("Succinate", -2, 0.4), |
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MakeReferenceIonScaledToK("Gd", +3, 0.305), |
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MakeReferenceIonScaledToK("Fe", +3, 0.308), |
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MakeReferenceIonScaledToK("La", +3, 0.316), |
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MakeReferenceIonScaledToK("Citrate", -3, 0.318), |
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MakeReferenceIonScaledToK("ATP (Adenosine 5'-Triphosphate)", -2, 0.15), |
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MakeReferenceIonScaledToK("ATP (Adenosine 5'-Triphosphate)", -3, 0.15), |
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MakeReferenceIonScaledToK("ATP (Adenosine 5'-Triphosphate)", -4, 0.15), |
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MakeReferenceIonScaledToK("2-AP (2-aminopyridine)", +1, 0.45), |
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MakeReferenceIonScaledToK("3-AP (3-aminopyridine)", +1, 0.46), |
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MakeReferenceIonScaledToK("4-AP (4-aminopyridine)", +2, 0.29), |
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// By listing such molecules here we confirm we know they exist, |
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// and remind users they are probably not important for caculating LJP. |
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MakeReferenceIon("GTP", 1, 0), |
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MakeReferenceIon("Glucose", 1, 0), |
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MakeReferenceIon("Sucrose", 1, 0), |
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MakeReferenceIon("Dextrose", 1, 0), |
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MakeReferenceIon("Phosphocreatine", 1, 0), |
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}; |