Changed iterative fit to only fit to multicomponent data.

2025-12-06 09:58:52 -06:00 · 2020-07-31 10:05:35 -06:00
parent 9fef8b78fb
commit 16382b0145
20 changed files with 2357 additions and 193 deletions
--- a/.idea/workspace.xml
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--- a/data/csvs/no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv
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@@ -0,0 +1,209 @@
 label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
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 Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
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 Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
 Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.0508008,0.0305,0.6656,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.09999878,0.0763,0.3106,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.15009456,0.1232,0.2183,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.2000068,0.1708,0.171,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.30001216,0.2672,0.1228,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.0499975,0.035,0.4285,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.10000115,0.0785,0.2739,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.1500032,0.128,0.1719,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.20000832,0.1752,0.1416,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.29999816,0.2728,0.0997,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.05010115,0.0355,0.4113,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.10000382,0.0826,0.2107,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.1499967,0.1305,0.1494,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.2000008,0.178,0.1236,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.05,0.04,0.25,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.10029675,0.0865,0.1595,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.15000153,0.1351,0.1103,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.20054418,0.1838,0.0911,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29999441,0.2753,0.0897,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29998992,0.2811,0.0672,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.10000029,0.0221,3.5249,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000025,0.0575,1.6087,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999582,0.1037,0.9286,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.25000596,0.1494,0.6734,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000931,0.1997,0.5023,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.0500002,0.0106,3.717,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999641,0.0409,1.4449,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.14999806,0.0802,0.8703,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999448,0.1252,0.5974,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.29999394,0.2206,0.3599,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04999904,0.0221,1.2624,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999996,0.0573,0.7452,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000096,0.0984,0.5244,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999616,0.1414,0.4144,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30001016,0.2369,0.2664,0,0,0,0,0,0
 Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04799855,0.0313,0.5335,0,0,0,0,0,0
 Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.1000035,0.071,0.4085,0,0,0,0,0,0
 Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000453,0.1131,0.3263,0,0,0,0,0,0
 Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19980428,0.1586,0.2598,0,0,0,0,0,0
 Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000123,0.2517,0.1919,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.04999962,0.0363,0.3774,0,0,0,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.09999712,0.0844,0.1848,0,0,0,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.1499944,0.1345,0.1152,0,0,0,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.19999665,0.1835,0.0899,0,0,0,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.24999486,0.2329,0.0734,0,0,0,0,0,0,0,0,0
 Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.29998637,0.2833,0.0589,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.0499991,0.0395,0.2658,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.10000231,0.0881,0.1351,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.15000091,0.1367,0.0973,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.20009536,0.1856,0.0781,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.40540686,0.3846,0.0541,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.09999756,0.0897,0.1148,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.15000544,0.1391,0.0784,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.19999343,0.1883,0.0621,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.29999853,0.2881,0.0413,0,0,0,0,0,0,0,0,0
 Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.05030076,0.0444,0.1329,0,0,0,0,0,0,0,0,0
 Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.09999639,0.0919,0.0881,0,0,0,0,0,0,0,0,0
 Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.15000408,0.1413,0.0616,0,0,0,0,0,0,0,0,0
 Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.20049903,0.1917,0.0459,0,0,0,0,0,0,0,0,0
 Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.29948604,0.2883,0.0388,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.01,0.01,1,1,0.08666112,0.05352756,0.619,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0.08666112,0.060900295,0.423,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0.08666112,0.067916239,0.276,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0.08666112,0.084878668,0.021,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0.08666112,0.08666112,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.01,0.01,1,1,0.042983916,0.015124531,1.842,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0.042983916,0.020410216,1.106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0.042983916,0.026354332,0.631,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0.042983916,0.039290599,0.094,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0.042983916,0.042983916,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.01,0.01,1,1,0.005546312,3.16E-05,174.668,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0.005546312,0.000451912,11.273,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0.005546312,0.001558828,2.558,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0.005546312,0.005400498,0.027,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0.005546312,0.005546312,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.251,0.25,1,1,0.1,0.087622932,0.141253754,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.251,0.25,2,2,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.251,0.25,3,3,0.1,0.066613942,0.501187234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.134,0.13,1,1,0.1,0.075124079,0.331131121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0835,0.08,1,1,0.1,0.065582051,0.52480746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0285,0.03,1,1,0.1,0.059662917,0.676082975,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.262,0.26,2,2,0.1,0.079923999,0.251188643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.134,0.13,2,2,0.1,0.061313682,0.630957344,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0835,0.08,2,2,0.1,0.051151089,0.954992586,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0285,0.03,2,2,0.1,0.044837645,1.230268771,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0114,0.01,2,2,0.1,0.041450132,1.412537545,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.262,0.26,3,3,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.134,0.13,3,3,0.1,0.048273748,1.071519305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0835,0.08,3,3,0.1,0.040337083,1.479108388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0285,0.03,3,3,0.1,0.033900091,1.9498446,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lee (2005),0.0114,0.01,3,3,0.1,0.030387123,2.290867653,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0.05000119,0.0239,1.0921,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0.09999803,0.0683,0.4641,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0.1500057,0.117,0.2821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0.200004,0.168,0.1905,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0.30001149,0.2637,0.1377,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0.03453582,0.0201,0.7182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0.09996185,0.0757,0.3205,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0.19999308,0.1722,0.1614,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0.04999817,0.0389,0.2853,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0.1499974,0.133,0.1278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0.19999876,0.1807,0.1068,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0.2500032,0.232,0.0776,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0.30001216,0.2807,0.0688,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0.01996974,0.0189,0.0566,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0.04997968,0.0478,0.0456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0.15000144,0.1464,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.3,0.3,1,1,0.29998765,0.2957,0.0145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0.04999786,0.0482,0.0373,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0.10000096,0.0976,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.5,0.5,1,1,0.20000784,0.1968,0.0163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.03,0.03,1,1,0,0,0,0.09296866,0.06556323,0.418,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0,0,0,0.09296866,0.066835844,0.391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0,0,0,0.09296866,0.080076365,0.161,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0,0,0,0.09296866,0.091957131,0.011,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0,0,0,0.09296866,0.09296866,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.03,0.03,1,1,0,0,0,0.047548856,0.02373882,1.003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0,0,0,0.047548856,0.025646632,0.854,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0,0,0,0.047548856,0.034988121,0.359,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0,0,0,0.047548856,0.045371046,0.048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0,0,0,0.047548856,0.047548856,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.01,0.01,1,1,0,0,0,0.00638716,5.54E-05,114.332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.05,0.05,1,1,0,0,0,0.00638716,0.000669233,8.544,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.1,0.1,1,1,0,0,0,0.00638716,0.002264147,1.821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.3,0.3,1,1,0,0,0,0.00638716,0.006323921,0.01,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Lyon (2016),0.5,0.5,1,1,0,0,0,0.00638716,0.00638716,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0.04999995,0.0259,0.9305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0.09999925,0.0725,0.3793,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0.20000715,0.1673,0.1955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0.29999192,0.2648,0.1329,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0.05000109,0.0307,0.6287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0.10009624,0.0776,0.2899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0.20000456,0.1736,0.1521,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.03,0.03,1,1,0,0,0,0.2999997,0.273,0.0989,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0.05002915,0.0349,0.4335,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0.09997622,0.0809,0.2358,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0.14999553,0.1299,0.1547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0.25001088,0.2272,0.1004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0.04999995,0.0385,0.2987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0.09999936,0.0864,0.1574,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0.14998624,0.1343,0.1168,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.07,0.07,1,1,0,0,0,0.24999474,0.2334,0.0711,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0.0499992,0.0415,0.2048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0.10000199,0.0901,0.1099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0.1999998,0.189,0.0582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0.30000544,0.2888,0.0388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500503,0.0115,3.3522,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0999792,0.048,1.0829,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500016,0.0944,0.589,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.24999968,0.1864,0.3412,0,0,0
 Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000263,0.2371,0.2653,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05032248,0.0156,2.2258,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.10000216,0.0556,0.7986,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000255,0.1035,0.4493,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30392343,0.1997,0.5219,0,0,0
 Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000411,0.2471,0.2141,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999989,0.0219,1.2831,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999773,0.0623,0.6051,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000375,0.1105,0.3575,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2500038,0.2073,0.206,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30061536,0.2572,0.1688,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0502452,0.0408,0.2315,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999592,0.0842,0.1876,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.14999496,0.1334,0.1244,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1999935,0.1814,0.1025,0,0,0
 Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001088,0.2782,0.0784,0,0,0
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500005,0.047,2.1915
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999809,0.0857,1.3337
 Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2999996,0.1772,0.693
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05,0.016,2.125
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1000004,0.0445,1.2472
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000048,0.0828,0.8116
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999436,0.1214,0.6474
 Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999366,0.2083,0.4402
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999995,0.0333,0.5015
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999846,0.0694,0.4409
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000104,0.1108,0.3538
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999756,0.1526,0.3106
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999472,0.2416,0.2417
 Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.25000384,0.1984,0.2601
 Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500013,0.0405,0.2346
 Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999854,0.0838,0.1933
 Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999977,0.1753,0.1409
 Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999804,0.0908,0.1013
 Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19992651,0.1851,0.0801
 Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001335,0.2821,0.0635
--- a/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
+++ b/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
@@ -33,7 +33,7 @@
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-1376882.0784583509</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-1377917.5269485628</h0>
          <s0 units="J/mol/K"> 558.9824 </s0>
          <cp0 units="J/mol/K"> 0.0</cp0>
        </const_cp>
@@ -50,7 +50,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4924298.0880370205</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929625.060282971</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -67,7 +67,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4935685.119723228</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4941397.084772181</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -85,7 +85,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4920369.042961768</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4932551.489263242</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -103,7 +103,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4928639.61964031</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935194.142426379</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -120,7 +120,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4931991.722599618</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935179.480883835</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -138,7 +138,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4944682.264585918</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4947210.070800013</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -157,7 +157,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4924669.3217661735</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929116.779371853</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -245,10 +245,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Pr+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.058791091500561485, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.058791077174068576, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 0.5448322248125199, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 0.5448320238819658, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -261,10 +261,10 @@
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Nd+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 1.213717095858249, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 1.0825315776813356, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 7.7481294675488375, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 6.211262701179254, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -277,10 +277,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="La+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 1.0223168335791355, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5930048961782302, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 0.5296306654103653, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 5.2771447352927785, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -293,10 +293,10 @@
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Dy+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.7646372240575223, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5532852863195881, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 7.849276225207628, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 9.206787175138805, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -309,10 +309,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Ce+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.20352350320923904, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.6005020116531858, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 21.120419048363047, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 4.91004437191519, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -325,10 +325,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Y+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.8852797060008407, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.8866269789489127, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 9.334636294454038, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 9.867663759220948, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -341,10 +341,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Sm+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.6989083059080712, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5978087860273482, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 6.877881736471866, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 5.279188095059934, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
--- a/data/xmls/test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
+++ b/data/xmls/test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
@@ -0,0 +1,734 @@
 <ctml>
  <validate reactions="yes" species="yes" />
  <phase dim="3" id="PC88A_liquid">
    <elementArray datasrc="elementz.xml">
        Cl O H C P Nd Pr Ce La Dy Y Sm dummy 
    </elementArray>
    <speciesArray datasrc="#species_PC88A_liquid">
      (HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
    </speciesArray>
    <state>
      <temperature units="K"> 298.15 </temperature>
      <pressure units="Pa"> 101325.0 </pressure>
      <soluteMolalities>
        (HA)2(org): 0.25
      </soluteMolalities>
    </state>
    <thermo model="IdealSolidSolution">
       <standardConc model="molar_volume" />
    </thermo>
    <standardConc model="molar_volume" />
    <transport model="None" />
    <kinetics model="none" />
  </phase>
  <speciesData id="species_PC88A_liquid">
    <species name="(HA)2(org)">
      <atomArray> C:16 H:35 O:3 P:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-1375274.5395942358</h0>
          <s0 units="J/mol/K"> 558.9824 </s0>
          <cp0 units="J/mol/K"> 0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
      </standardState>
    </species>
    <species name="Nd(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4924702.801342797</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
      </standardState>
    </species>
    <species name="Pr(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4933297.85118053</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
      </standardState>
    </species>
    <species name="Ce(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4925793.594958098</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
      </standardState>
    </species>
    <species name="La(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921414.408105163</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
      </standardState>
    </species>
    <species name="Dy(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4927250.91118887</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
      </standardState>
    </species>
    <species name="Y(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4939280.834663128</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
      </standardState>
    </species>
    <species name="Sm(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921187.817651384</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume> 0.9642 </molarVolume>
      </standardState>
    </species>
    <species name="Gd(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="yep">-4829446.858</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume>0.9642</molarVolume>
      </standardState>
    </species>
    <species name="dodecane">
      <atomArray> dummy:1  </atomArray>  
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
 	   <t0 units="K">298.14999999999998</t0> 
 	   <h0 units="J/mol"> 0.0 </h0> 
 	   <s0 units="J/mol/K"> 0.0 </s0>  
           <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
     <standardState model="constant_incompressible">
 	     <molarVolume> 0.227113 </molarVolume>  
      </standardState>
    </species>
  </speciesData>
  <phase dim="3" id="HCl_electrolyte">
    <speciesArray datasrc="#species_waterSolution">
      H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++ Na+
    </speciesArray>
    <state>
      <temperature units="K"> 298.15 </temperature>
      <pressure units="Pa"> 101325.0 </pressure>
      <soluteMolalities>
        Cl-: 1.0E-7
        H+: 1.0E-7
      </soluteMolalities>
    </state>
    <thermo model="HMW">
      <standardConc model="solvent_volume" />
      <activityCoefficients TempModel="complex1" model="Pitzer">
        <A_Debye model="water" />
        <ionicRadius default="3.042843" units="Angstroms">
        </ionicRadius>
        <binarySaltParameters anion="Cl-" cation="H+">
          <beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
          <beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi>  0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 12 </Alpha2>
          <source>
            refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
            Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
            to 648 K and 4p MPa.  Thermodynamic properties, Journal of Chemical
            Thermodynamics, v. 19, p. 863-890.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Pr+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.41211840588454257, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 0.5446957279361009, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Nd+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.35663172954569944, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 2.9004659704748335, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="La+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.05797526981415538, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 16.763625801929546, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Dy+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.5534945060571388, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 9.205570263716002, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Ce+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.05726405599313575, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 2.6992201079308558, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Y+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.8866130626375315, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 9.867928019371377, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Sm+++">
          <beta0 updated="Updated at 11:14 7-28-2020"> 0.5978087854283536, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:14 7-28-2020"> 5.279188087719687, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 11:14 7-28-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
      </activityCoefficients>
      <solvent> H2O(L) </solvent>
    </thermo>
    <elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E  Na</elementArray>
    <kinetics model="none">
    </kinetics>
  </phase>
  <speciesData id="species_waterSolution">
    <species name="H2O(L)">
      <atomArray>H:2 O:1 </atomArray>
      <thermo>
        <NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
          <floatArray name="coeffs" size="7">
            7.255750050E+01,  -6.624454020E-01,   2.561987460E-03,  -4.365919230E-06,
            2.781789810E-09,  -4.188654990E+04,  -2.882801370E+02
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="waterPDSS">
        <molarVolume> 0.018068 </molarVolume>
      </standardState>
    </species>
    <species name="OH-">
      <speciesChemFormula> OH- </speciesChemFormula>
      <atomArray> O:1 H:1 E:1</atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> 0.12527 </a1>
        <a2 units="cal/gmol"> 7.38 </a2>
        <a3 units="cal-K/gmol/bar"> 1.8423 </a3>
        <a4 units="cal-K/gmol"> -27821 </a4>
        <c1 units="cal/gmol/K"> 4.15 </c1>
        <c2 units="cal-K/gmol"> -103460 </c2>
        <omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -4.18 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="NO3-">
      <speciesChemFormula> NO3- </speciesChemFormula>
      <atomArray> N:1 O:3 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> 0.73161 </a1>
        <a2 units="cal/gmol"> 678.24 </a2>
        <a3 units="cal-K/gmol/bar"> -4.6838 </a3>
        <a4 units="cal-K/gmol"> -30594 </a4>
        <c1 units="cal/gmol/K"> 7.7 </c1>
        <c2 units="cal-K/gmol"> -67250 </c2>
        <omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 29.0 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Cl-">
      <speciesChemFormula> Cl- </speciesChemFormula>
      <atomArray> Cl:1 E:1</atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
          <DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
          <S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/mol/bar"> 0.4032 </a1>
        <a2 units="cal/mol"> 480.1 </a2>
        <a3 units="cal-K/mol/bar"> 5.563 </a3>
        <a4 units="cal-K/mol"> -28470 </a4>
        <c1 units="cal/mol/K"> -4.4 </c1>
        <c2 units="cal-K/mol"> -57140 </c2>
        <omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 17.79 </molarVolume>
      </standardState>
      <source> ref:G9 </source>
    </species>
    <species name="H+">
      <speciesChemFormula> H+ </speciesChemFormula>
      <atomArray> H:1 E:-1</atomArray>
      <charge> +1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
          <DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
          <DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
          <S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/mol/bar"> 0 </a1>
        <a2 units="cal/mol"> 0 </a2>
        <a3 units="cal-K/mol/bar"> 0 </a3>
        <a4 units="cal-K/mol"> 0 </a4>
        <c1 units="cal/mol/K"> 0 </c1>
        <c2 units="cal-K/mol"> 0 </c2>
        <omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 0 </molarVolume>
      </standardState>
      <source> ref:G9 </source>
    </species>
    <species name="Nd+++">
      <speciesChemFormula> Nd+++ </speciesChemFormula>
      <atomArray> Nd:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.33707 </a1>
        <a2 units="cal/gmol"> -1454.52 </a2>
        <a3 units="cal-K/gmol/bar"> 8.3211 </a3>
        <a4 units="cal-K/gmol"> -21777 </a4>
        <c1 units="cal/gmol/K"> 1.6236 </c1>
        <c2 units="cal-K/gmol"> -118344 </c2>
        <omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -43.1 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Pr+++">
      <speciesChemFormula> Pr+++ </speciesChemFormula>
      <atomArray> Pr:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.32406 </a1>
        <a2 units="cal/gmol"> -1419.98 </a2>
        <a3 units="cal-K/gmol/bar"> 8.1257 </a3>
        <a4 units="cal-K/gmol"> -21920 </a4>
        <c1 units="cal/gmol/K"> -1.1975 </c1>
        <c2 units="cal-K/gmol"> -127511 </c2>
        <omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -42.1 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Ce+++">
      <speciesChemFormula> Ce+++ </speciesChemFormula>
      <atomArray> Ce:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.29292 </a1>
        <a2 units="cal/gmol"> -1493.38 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6196 </a3>
        <a4 units="cal-K/gmol"> -21616 </a4>
        <c1 units="cal/gmol/K"> 4.0445 </c1>
        <c2 units="cal-K/gmol"> -108974 </c2>
        <omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -39.8 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="La+++">
      <speciesChemFormula> La+++ </speciesChemFormula>
      <atomArray> La:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.2788 </a1>
        <a2 units="cal/gmol"> -1438.24 </a2>
        <a3 units="cal-K/gmol/bar"> 10.9602 </a3>
        <a4 units="cal-K/gmol"> -21844 </a4>
        <c1 units="cal/gmol/K"> 4.2394 </c1>
        <c2 units="cal-K/gmol"> -106122 </c2>
        <omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -38.6 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Dy+++">
      <speciesChemFormula> Dy+++ </speciesChemFormula>
      <atomArray> Dy:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.30003 </a1>
        <a2 units="cal/gmol"> -1510.74 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6879 </a3>
        <a4 units="cal-K/gmol"> -21545 </a4>
        <c1 units="cal/gmol/K"> 9.5076 </c1>
        <c2 units="cal-K/gmol"> -94919 </c2>
        <omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -40.7 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Y+++">
      <speciesChemFormula> Y+++ </speciesChemFormula>
      <atomArray> Y:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.30140 </a1>
        <a2 units="cal/gmol"> -1514.08 </a2>
        <a3 units="cal-K/gmol/bar"> 11.7010 </a3>
        <a4 units="cal-K/gmol"> -21531 </a4>
        <c1 units="cal/gmol/K"> 7.1634 </c1>
        <c2 units="cal-K/gmol"> -103067 </c2>
        <omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -40.8 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Sm+++">
      <speciesChemFormula> Sm+++ </speciesChemFormula>
      <atomArray> Sm:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.32065 </a1>
        <a2 units="cal/gmol"> -1561.08 </a2>
        <a3 units="cal-K/gmol/bar"> 11.8857 </a3>
        <a4 units="cal-K/gmol"> -21337 </a4>
        <c1 units="cal/gmol/K"> 1.9385 </c1>
        <c2 units="cal-K/gmol"> -118548 </c2>
        <omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Gd+++">
      <speciesChemFormula> Gd+++ </speciesChemFormula>
      <atomArray> Gd:1 E:-3</atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.29771 </a1>
        <a2 units="cal/gmol"> -1505.06 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6656 </a3>
        <a4 units="cal-K/gmol"> -21568 </a4>
        <c1 units="cal/gmol/K"> 6.5606 </c1>
        <c2 units="cal-K/gmol"> -103474 </c2>
        <omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Na+">
      <atomArray> Na:1 E:-1 </atomArray>
      <charge> +1 </charge>
      <thermo>
       <Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
         <H298 units="cal/mol"> 0.0  </H298>
         <numPoints> 2            </numPoints>
         <floatArray size="2" title="Mu0Values" units="Dimensionless">
             -125.5213,  -125.5213       
         </floatArray>
          <floatArray size="2" title="Mu0Temperatures">
             298.15,    333.15
          </floatArray>
       </Mu0>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 1.3 </molarVolume>
      </standardState>
    </species>
  </speciesData>
 </ctml>
--- a/docs/Examples/iterative_fitter.py
+++ b/docs/Examples/iterative_fitter.py
@@ -22,7 +22,7 @@ ext_h0_filename = "../../data/jsons/min_h0_guess_ext_h0.txt"
 with open(ext_h0_filename) as file:
    ext_h0_dict = json.load(file)
 labeled_data = pd.read_csv("../../data/csvs/"
-                           "zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv")
+                           "multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv")
 exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
 xml_file = "PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
 lin_param_df = pd.read_csv("../../data/csvs"
@@ -237,8 +237,7 @@ while obj_diff1 > eps or obj_diff2 > eps:
    del(output_dict['rel_diff'][-1])
    output_dict['rel_diff'].append(rel_diff)
    output_df = pd.DataFrame(output_dict)
-    output_df.to_csv('outputs/iterative_fitter_output4.csv')
+    output_df.to_csv('outputs/iterative_fitter_output_multicomponent.csv')
-    obj_diff1 = np.abs(output_dict['best_obj'][-1]-output_dict['best_obj'][-2])
+    obj_diff1 = output_dict['best_obj'][-2]-output_dict['best_obj'][-1]
    if i > 2:
-        obj_diff2 = np.abs(
+        obj_diff2 = output_dict['best_obj'][-3] - output_dict['best_obj'][-1]
            output_dict['best_obj'][-1] - output_dict['best_obj'][-3])
--- a/docs/Examples/iterative_fitter_eval_grapher.py
+++ b/docs/Examples/iterative_fitter_eval_grapher.py
@@ -2,15 +2,30 @@ import llepe
 import pandas as pd
 import numpy as np
 import json
-import matplotlib as plt
+import matplotlib.pyplot as plt
 import matplotlib
 import re
 def set_size(w, h, ax=None):
    """ w, h: width, height in inches """
    if not ax:
        ax = plt.gca()
    left = ax.figure.subplotpars.left
    right = ax.figure.subplotpars.right
    top = ax.figure.subplotpars.top
    bottom = ax.figure.subplotpars.bottom
    fig_width = float(w) / (right - left)
    fig_height = float(h) / (top - bottom)
    ax.figure.set_size_inches(fig_width, fig_height)
 font = {'family': 'sans serif',
        'size': 24}
 matplotlib.rc('font', **font)
-plt.rc('xtick', labelsize=18)
+matplotlib.rc('xtick', labelsize=18)
-plt.rc('ytick', labelsize=18)
+matplotlib.rc('ytick', labelsize=18)
-plt.rcParams['lines.linewidth'] = 4
+matplotlib.rcParams['lines.linewidth'] = 4
 matplotlib.rcParams['lines.markersize'] = 10
@@ -27,8 +42,8 @@ def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
    return new_lp_df
-info_df = pd.read_csv('outputs/iterative_fitter_w_mse_output.csv')
+info_df = pd.read_csv('outputs/iterative_fitter_output4.csv')
-test_row = 3
+test_row = -1
 pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
 with open(pitzer_params_filename) as file:
    pitzer_params_dict = json.load(file)
@@ -112,57 +127,146 @@ estimator.set_custom_objects_dict({'lin_param_df': lin_param_df})
 estimator.update_custom_objects_dict(info_dict)
 estimator.update_xml(info_dict,
                     dependant_params_dict=dependant_params_dict)
-exp_data = estimator.get_exp_df()
+compared_value = 'La_org_eq'
-feed_cols = []
+plot_title = None
-for col in exp_data.columns:
+legend = True
-    if 'aq_i' in col:
+predicted_dict = estimator.get_predicted_dict()
-        feed_cols.append(col)
+exp_df = estimator.get_exp_df()
-exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
+pred = pd.DataFrame(predicted_dict)[compared_value].fillna(0).values
-label_list = []
+meas = exp_df[compared_value].fillna(0).values
-for index, row in exp_data[feed_cols].iterrows():
+name_breakdown = re.findall('[^_\W]+', compared_value)
-    bool_list = list((row > 0).values)
+compared_species = name_breakdown[0]
-    label = ''
+data_labels = list(labeled_data['label'])
-    for species, el in zip(species_list, bool_list):
+if compared_species == 'h':
-        if el:
+    feed_molarity = exp_df['h_i'].fillna(0).values
-            label = '{0}-{1}'.format(label, species)
+elif compared_species == 'z':
-    label = label[1:]
+    feed_molarity = exp_df['z_i'].fillna(0).values
-    label_list.append(label)
+else:
-r2s = ""
+    feed_molarity = exp_df[
-for species in species_list:
+        '{0}_aq_i'.format(compared_species)].fillna(0).values
-    # if species=='La':
+combined_df = pd.DataFrame({'pred': pred,
-    # save_name = 'outputs' \
+                            'meas': meas,
-    #             '/parity_iterative_fitter_{0}_org_eq'.format(species)
+                            'label': data_labels,
-    save_name = None
+                            'feed_molarity': feed_molarity})
-    # fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
+combined_df = combined_df[(combined_df['feed_molarity'] != 0)]
-    #                                 c_data='z_i',
+meas = combined_df['meas'].values
-    #                                 c_label='Feed total RE '
+pred = combined_df['pred'].values
    #                                         'molarity (mol/L)',
    #                                 print_r_squared=True,
    #                                 save_path=save_name)
    r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
-    fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
+min_data = np.min([pred, meas])
-                                    data_labels=label_list,
+max_data = np.max([pred, meas])
-                                    print_r_squared=True,
+min_max_data = np.array([min_data, max_data])
-                                    save_path=save_name)
+
-    ax.legend(loc=4)
+if compared_species == 'h':
-pred_df = pd.DataFrame(estimator.get_predicted_dict())
+    default_title = '$H^+$ eq. conc. (mol/L)'
-new_cols = []
+elif compared_species == 'z':
-for col in pred_df.columns:
+    default_title = '{0} eq. conc. (mol/L)'.format(extractant_name)
-    new_cols.append("pred_{0}".format(col))
+else:
-pred_df.columns = new_cols
+    phase = name_breakdown[1]
-new_cols = ['label',
+    if phase == 'aq':
-            'h_i',
+        extracted_species_charge = extracted_species_charges[
-            'h_eq',
+            extracted_species_list.index(
-            'z_i',
+                compared_species)]
-            'z_eq'
+        default_title = '$%s^{%d+}$ eq. conc. (mol/L)' \
-            ]
+                        % (compared_species, extracted_species_charge)
-for species in species_list:
+    elif phase == 'd':
-    new_cols.append("{0}_aq_i".format(species))
+        default_title = '{0} distribution ratio'.format(
-    new_cols.append("{0}_aq_eq".format(species))
+            compared_species)
-    new_cols.append("{0}_d_eq".format(species))
+    else:
-labeled_data.columns = new_cols
+        default_title = '{0} complex eq. conc. (mol/L)'.format(
-total_df = labeled_data.join(pred_df)
+            compared_species)
 fig, ax = plt.subplots(figsize=(8, 6))
 if isinstance(data_labels, list):
    # unique_labels = list(set(data_labels))
    unique_labels = ['Li (1987)',
                     'Kim (2012)',
                     'Formiga (2016)',
                     'Banda (2014)',
                     ]
    color_list = ['r', 'g', 'b', 'm']
    marker_list = ['o', 's', 'P', 'X', ]
    for ind, label in enumerate(unique_labels):
        filtered_data = combined_df[combined_df['label'] == label]
        filtered_meas = filtered_data['meas']
        filtered_pred = filtered_data['pred']
        if len(filtered_pred) != 0:
            ax.scatter(filtered_meas,
                       filtered_pred,
                       label=label,
                       color=color_list[ind],
                       marker=marker_list[ind])
    if legend:
        ax.legend(loc=4)
 ax.plot(min_max_data, min_max_data, color="b", label="")
 ax.text(min_max_data[0],
        min_max_data[1] * 0.9,
        '$R^2$={0:.2f}'.format(estimator.r_squared(compared_value)))
 ax.set(xlabel='Measured', ylabel='Predicted')
 if plot_title is None:
    ax.set_title(default_title)
 set_size(8, 6)
 plt.tight_layout()
 plt.show()
 # exp_data = estimator.get_exp_df()
 # feed_cols = []
 # for col in exp_data.columns:
 #     if 'aq_i' in col:
 #         feed_cols.append(col)
 # exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
 # label_list = []
 # for index, row in exp_data[feed_cols].iterrows():
 #     bool_list = list((row > 0).values)
 #     label = ''
 #     for species, el in zip(species_list, bool_list):
 #         if el:
 #             label = '{0}-{1}'.format(label, species)
 #     label = label[1:]
 #     label_list.append(label)
 # r2s = ""
 # for species in species_list:
 #     # if species=='La':
 #     # save_name = 'outputs' \
 #     #             '/parity_iterative_fitter_{0}_org_eq'.format(species)
 #     save_name = None
 #     fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
 #                                     c_data=
 #                                     exp_data['total_re'].values,
 #                                     c_label='Feed total RE '
 #                                             'molarity (mol/L)',
 #                                     print_r_squared=False,
 #                                     plot_title='')
 #     ax.plot([0, 0.05], [0, 0.05], c='b')
 #     ax.text(0.01, 0.04,
 #             '$R^2$={0:.2f}'.format(estimator.r_squared(
 #                 '{0}_org_eq'.format(species))))
 #     ax.set_xlim((0, 0.05))
 #     ax.set_ylim((0, 0.05))
 #     r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
 #
 #     # fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
 #     #                                 data_labels=list(labeled_data['label']),
 #     #                                 print_r_squared=True,
 #     #                                 save_path=save_name)
 #     # ax.legend(loc=4)
 # pred_df = pd.DataFrame(estimator.get_predicted_dict())
 # new_cols = []
 # for col in pred_df.columns:
 #     new_cols.append("pred_{0}".format(col))
 # pred_df.columns = new_cols
 # new_cols = ['label',
 #             'h_i',
 #             'h_eq',
 #             'z_i',
 #             'z_eq'
 #             ]
 # for species in species_list:
 #     new_cols.append("{0}_aq_i".format(species))
 #     new_cols.append("{0}_aq_eq".format(species))
 #     new_cols.append("{0}_d_eq".format(species))
 # labeled_data.columns = new_cols
 # total_df = labeled_data.join(pred_df)
 # total_df.to_csv('if_mse_total_df.csv')
 # short_info_dict = {}
 # for key, value in info_dict.items():
--- a/docs/Examples/iterative_fitter_monitor.py
+++ b/docs/Examples/iterative_fitter_monitor.py
@@ -8,7 +8,7 @@ parameters = 'slope,intercept,beta0,beta1'.split(',')
 #     if go != 'y':
 #         break
 #     plt.close('all')
-df = pd.read_csv('outputs/iterative_fitter_output.csv')
+df = pd.read_csv('outputs/iterative_fitter_output4.csv')
 info_cols = {parameter: [] for parameter in parameters}
 for col in df.columns:
    for parameter in parameters:
@@ -48,4 +48,4 @@ ax.plot(df['iter'].values[1:],
 ax.set_xlabel('iteration')
 ax.set_ylabel('Value')
 plt.tight_layout()
-plt.savefig('outputs/rel_diff.png')
+# plt.savefig('outputs/rel_diff.png')
--- a/docs/Examples/outputs/best_obj.png
+++ b/docs/Examples/outputs/best_obj.png
--- a/docs/Examples/outputs/beta0.png
+++ b/docs/Examples/outputs/beta0.png
--- a/docs/Examples/outputs/beta1.png
+++ b/docs/Examples/outputs/beta1.png
--- a/docs/Examples/outputs/intercept.png
+++ b/docs/Examples/outputs/intercept.png
--- a/docs/Examples/outputs/iterative_fitter_output4.csv
+++ b/docs/Examples/outputs/iterative_fitter_output4.csv
@@ -0,0 +1,13 @@
 ,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
 0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
 1,1,0.033647778113830525,21.000000000000057,-1376877.1491014853,-796630.7472372957,0.7459820315595859,7.683962525237933,-808126.331804689,0.05879108393945308,0.5448323469435739,-798601.759258479,0.6005010041816041,4.910031852331482,-802384.4792986697,0.5930046452497859,5.277120552778203,-805107.4528195162,0.6129648575972374,5.360202430370018,-795364.2081485003,0.5978078971541942,5.279174082617606,-814654.8936071004,0.9657036817294907,8.515030539951253
 2,2,0.011371891310485667,1.7809885286134581,-1377917.5261387695,-796507.2063621008,1.282838759795358,6.902804792440243,-808735.3933837808,0.05879108229837919,0.5448322898792433,-798307.3201515124,0.6005010298214011,4.910022284826427,-801912.301008032,0.5930045609171245,5.277127676968026,-801913.8255634321,0.7646294828913005,7.848342595191327,-795363.041378655,0.5978084651250514,5.279183026035014,-813457.4899543246,0.8866269789489127,9.867663759220948
 3,3,0.008641080472189547,0.7095542768622557,-1377917.5261387695,-796048.7760914894,1.0825298224626023,6.211283570154922,-807884.6838503737,0.05879107717406858,0.5448320238819658,-799326.8310861788,0.6005020116531858,4.91004437191519,-801737.4462156398,0.5930048961782302,5.277144735292778,-801426.9157177466,0.5532849580804902,9.206773080251143,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 4,4,0.0077116880626842774,0.001045483581763083,-1377917.5261387695,-796123.8048527003,1.082532056501894,6.21126666931227,-807682.864923159,0.05879107717406858,0.5448320238819658,-798906.4762851987,0.6005020116531858,4.91004437191519,-801602.4497529072,0.5930048961782302,5.277144735292778,-801426.3864333024,0.5532852226657412,9.206784416704208,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 5,5,0.007654988377412918,0.0004889223754199215,-1377917.5269444608,-795978.009332054,1.0825315776813356,6.211262701179254,-807775.0879128327,0.05879107717406858,0.5448320238819658,-798839.9836325685,0.6005020116531858,4.91004437191519,-801517.285745487,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 6,6,0.007610209179550956,0.0003179015187814805,-1377917.5269997541,-795889.1188724772,1.0825315776813356,6.211262701179254,-807684.2192836072,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801483.3687901833,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 7,7,0.007598843960371909,0.00011070832700715566,-1377917.5269100612,-795897.0467890751,1.0825315776813356,6.211262701179254,-807644.9779835651,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 8,8,0.007598581095870595,3.145446182414225e-05,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 9,9,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 10,10,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
 11,11,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
--- a/docs/Examples/outputs/iterative_fitter_w_mse_output.csv
+++ b/docs/Examples/outputs/iterative_fitter_w_mse_output.csv
@@ -0,0 +1,10 @@
 ,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
 0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
 1,1,7.243881311122883e-06,21.000000000000057,-1376882.0784583509,-793959.2365328791,1.213718406400912,7.748153622541222,-805092.317983506,0.05879109101834264,0.5448322349963308,-789740.8658638337,0.2035235053232368,21.120426174002823,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794033.3277785552,0.6989082242196476,6.877882016105836,-814036.0292108656,0.8852797060008407,9.334636294454038
 2,2,5.235683016217101e-06,5.0826146693579895e-05,-1376882.0784583509,-793959.2365328791,1.213718406400912,7.748153622541222,-805061.9201482645,0.05879109126451901,0.5448322298014207,-789740.8658638337,0.2035235053232368,21.120426174002823,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 3,3,5.234379962639123e-06,0.0004431912247434154,-1376882.0784583509,-793651.8526619686,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 4,4,1.0136650760054431e-05,3.4483260160044286e-05,-1376882.0786722435,-793679.2203652804,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 5,5,1.0461762551892658e-05,1.3733029030223567e-05,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 6,6,1.0461847595183674e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 7,7,1.0568726787700163e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
 8,8,1.1654800306565983e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
--- a/docs/Examples/outputs/multi_only_iterative_fitter_output.csv
+++ b/docs/Examples/outputs/multi_only_iterative_fitter_output.csv
@@ -0,0 +1,27 @@
 ,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
 0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
 1,1,0.03589758768077916,21.000000000000057,-1376877.1578525545,-796630.7472372957,0.7459820315595859,7.683962525237933,-804949.676541606,0.5878722433097117,5.446965040891874,-799671.8535977869,0.5683138771769763,4.330159786749355,-798281.080974753,0.05929999713109059,14.235546390790574,-805107.4528322341,0.6129648560200409,5.360202416896411,-795364.2084167162,0.5978078969216549,5.279174081605432,-814654.8936058494,0.9657036817607582,8.515030540098573
 2,2,0.020523566039320422,2.5585440673715034,-1377356.1260593878,-797059.9776562914,0.7459837782866834,7.683963804574712,-807474.5742908432,0.412119358146579,0.5446965040891875,-798541.1385153377,0.5683086183011624,4.3301017748512365,-793826.8317553926,0.059179052561110786,19.77323694076803,-801913.8726103224,0.7646416177518945,7.84824568473698,-795363.0419325187,0.59780846432948,5.279183016139414,-813457.2158804197,0.8866130626375315,9.867928019371377
 3,3,0.019477920445525317,7.677982352652354,-1375588.6756908477,-793163.8973856996,0.3209195035432397,13.123168416291694,-808683.1537883538,0.412118699519776,0.5446960424554511,-790111.3963314675,0.05683086183011624,23.89686703927439,-791050.7992598361,0.05905360634622211,29.84340866533762,-801427.30300279,0.5534942813794564,9.205560588460095,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 4,4,0.010207128776218969,0.42455280980920035,-1375610.9624283572,-794262.8311628923,0.3216915257810643,13.804909552933434,-808435.0647171926,0.41211840588454257,0.5446957279361009,-790207.5472086382,0.056830829357604154,23.89689998523618,-795480.9739022574,0.05878743947127101,19.151367921508545,-801426.8680903579,0.5534944284911872,9.205566903683641,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 5,5,0.014641607256599173,1.6866445651799755,-1375538.6750637838,-798938.0765541978,0.3566318051278,2.900470205622694,-805875.0643270919,0.41211840588454257,0.5446957279361009,-793436.7925485797,0.056742997228693914,13.80172079259027,-796954.8557059788,0.05868227362010503,12.498956039602165,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 6,6,0.009364477922161399,0.5171670324839205,-1375506.0331521921,-798500.5981007863,0.35663166857868867,2.9004640415749985,-807020.2949058269,0.41211840588454257,0.5446957279361009,-793926.4769803158,0.056743019042837614,13.801790803325336,-794407.3237807738,0.059071074021005275,18.80781812800432,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 7,7,0.008587420254580813,1.059528868598552,-1375505.5181543154,-798685.9967218107,0.35663172954569944,2.900465970474833,-807454.2257048099,0.41211840588454257,0.5446957279361009,-789725.2952172983,0.05719014118011185,22.726516278088134,-791396.077682103,0.05903562942413778,26.228646183949166,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 8,8,0.010436904878903537,0.29420985511692826,-1375548.1106216116,-799519.3918074799,0.35663172954569944,2.900465970474833,-808023.7799223613,0.41211840588454257,0.5446957279361009,-786951.389362888,0.05708292450340597,28.34019679365209,-791002.4212304557,0.05887049745806909,27.19304858223857,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 9,9,0.008122441324296938,0.5056025050774561,-1375532.8964810933,-799252.2437781714,0.35663172954569944,2.900465970474833,-807837.3724848758,0.41211840588454257,0.5446957279361009,-790021.4446221002,0.05689505465396167,23.449630511144804,-795447.5533695783,0.058631276343575414,18.611038118056705,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 10,10,0.012928748169505148,0.8333232355853131,-1375557.2637008368,-798461.2222513977,0.35663172954569944,2.900465970474833,-806951.4949354676,0.41211840588454257,0.5446957279361009,-795969.4556880995,0.056793906518569214,11.277961619380736,-797714.8073241808,0.05842557708316379,13.092573662989777,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 11,11,0.007800190819962697,0.36349221067564863,-1375530.569913902,-798291.6222911178,0.35663172954569944,2.900465970474833,-806824.7532982712,0.41211840588454257,0.5446957279361009,-795638.7226937105,0.0567939201459683,11.27792734701911,-795125.0133593426,0.058611088348722154,17.75722543814867,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 12,12,0.00921314263132423,1.6582390417163946,-1375352.6611008795,-799018.4755125245,0.35663172954569944,2.900465970474833,-807547.1998794067,0.41211840588454257,0.5446957279361009,-789593.3324594139,0.057780238237745564,22.7526002647588,-790289.6353698338,0.05869157014173162,28.5282029237168,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 13,13,0.0164949043385192,0.5442127617504667,-1375330.196734157,-799860.8096262615,0.35663172954569944,2.900465970474833,-808560.5669803121,0.41211840588454257,0.5446957279361009,-784843.309147467,0.05766909907971607,32.27291103838875,-788888.7517598639,0.058542471191840494,31.701224910845188,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 14,14,0.010623495713475158,0.602757119120526,-1375351.9855972743,-799632.2232496517,0.35663172954569944,2.900465970474833,-808321.7283717714,0.41211840588454257,0.5446957279361009,-788451.2944893743,0.057453027762948625,26.992114973264634,-795921.9019280333,0.058276332684925714,18.490011381032488,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 15,15,0.020076787588486848,1.0484920101715856,-1375285.2763873788,-798333.4293311803,0.35663172954569944,2.900465970474833,-806908.9647236438,0.41211840588454257,0.5446957279361009,-799190.3142882502,0.05726405467005661,2.6992114973264636,-795227.311995532,0.05860570542646566,16.240039078247854,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 16,16,0.007946994350521493,0.0013058079059853106,-1375281.5761035422,-798434.7113981954,0.35663172954569944,2.900465970474833,-806825.5999826461,0.41211840588454257,0.5446957279361009,-799709.74809272,0.05726405662551625,2.6992166442291183,-795558.7828092766,0.05860569942350758,16.24014965075902,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 17,17,0.00786340427833731,0.06642675860532837,-1375281.5757328654,-798645.9616186575,0.35663172954569944,2.900465970474833,-807277.1206417971,0.41211840588454257,0.5446957279361009,-799564.0986061025,0.05726405599313575,2.6992201079308553,-795074.773177479,0.058327655804418455,17.215637464507253,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 18,18,0.007639301074559701,0.03358010063393503,-1375274.53927792,-798757.6626722564,0.35663172954569944,2.900465970474833,-807442.731414953,0.41211840588454257,0.5446957279361009,-799932.191263451,0.05726405599313575,2.6992201079308553,-795454.173437478,0.05797530586210222,16.76361227782182,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 19,19,0.007567810584575274,0.00032734971823157984,-1375274.5400305095,-798776.6132373732,0.35663172954569944,2.900465970474833,-807407.5175994666,0.41211840588454257,0.5446957279361009,-799839.5141766575,0.05726405599313575,2.6992201079308553,-795567.5444104999,0.05797527817732809,16.763631654115574,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 20,20,0.007559522636647893,0.0003284988853867459,-1375274.539920735,-798878.7031945293,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799918.231712956,0.05726405599313575,2.6992201079308553,-795552.3072518674,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 21,21,0.007557017666936972,0.00011741201128258779,-1375274.5398505423,-798875.2254308723,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 22,22,0.007557912174965889,4.953375811471988e-06,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 23,23,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 24,24,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
 25,25,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
--- a/docs/Examples/outputs/slope.png
+++ b/docs/Examples/outputs/slope.png
--- a/docs/Examples/outputs/temp.xml
+++ b/docs/Examples/outputs/temp.xml
@@ -33,7 +33,7 @@
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-1376882.0784583509</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-1377917.5269485628</h0>
          <s0 units="J/mol/K"> 558.9824 </s0>
          <cp0 units="J/mol/K"> 0.0</cp0>
        </const_cp>
@@ -50,7 +50,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4924298.0880370205</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929625.060282971</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -67,7 +67,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4935685.119723228</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4941397.084772181</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -85,7 +85,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4920369.042961768</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4932551.489263242</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -103,7 +103,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4928639.61964031</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935194.142426379</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -120,7 +120,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4931991.722599618</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935179.480883835</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -138,7 +138,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4944682.264585918</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4947210.070800013</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -157,7 +157,7 @@
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
-          <h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4924669.3217661735</h0>
+          <h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929116.779371853</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
@@ -245,10 +245,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Pr+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.058791091500561485, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.058791077174068576, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 0.5448322248125199, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 0.5448320238819658, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -261,10 +261,10 @@
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Nd+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 1.213717095858249, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 1.0825315776813356, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 7.7481294675488375, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 6.211262701179254, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -277,10 +277,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="La+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 1.0223168335791355, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5930048961782302, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 0.5296306654103653, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 5.2771447352927785, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -293,10 +293,10 @@
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Dy+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.7646372240575223, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5532852863195881, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 7.849276225207628, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 9.206787175138805, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -309,10 +309,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Ce+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.20352350320923904, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.6005020116531858, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 21.120419048363047, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 4.91004437191519, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -325,10 +325,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Y+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.8852797060008407, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.8866269789489127, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 9.334636294454038, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 9.867663759220948, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
@@ -341,10 +341,10 @@
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Sm+++">
-          <beta0 updated="Updated at 18:30 7-26-2020"> 0.6989083059080712, 0.0, 0.0, 0.0, 0.0 </beta0>
+          <beta0 updated="Updated at 19:20 7-29-2020"> 0.5978087860273482, 0.0, 0.0, 0.0, 0.0 </beta0>
-          <beta1 updated="Updated at 18:30 7-26-2020"> 6.877881736471866, 0.0, 0.0, 0.0, 0.0 </beta1>
+          <beta1 updated="Updated at 19:20 7-29-2020"> 5.279188095059934, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
-          <Cphi updated="Updated at 18:30 7-26-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
+          <Cphi updated="Updated at 19:20 7-29-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
--- a/docs/Examples/outputs/temp1.xml
+++ b/docs/Examples/outputs/temp1.xml
@@ -0,0 +1,716 @@
 <ctml>
  <validate reactions="yes" species="yes" />
  <phase dim="3" id="PC88A_liquid">
    <elementArray datasrc="elementz.xml">
        Cl O H C P Nd Pr Ce La Dy Y Sm dummy 
    </elementArray>
    <speciesArray datasrc="#species_PC88A_liquid">
      (HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
    </speciesArray>
    <state>
      <temperature units="K"> 298.15 </temperature>
      <pressure units="Pa"> 100000.0 </pressure>
      <soluteMolalities>
        (HA)2(org): 0.25
      </soluteMolalities>
    </state>
    <thermo model="IdealSolidSolution">
       <standardConc model="molar_volume" />
    </thermo>
    <standardConc model="molar_volume" />
    <transport model="None" />
    <kinetics model="none" />
  </phase>
  <speciesData id="species_PC88A_liquid">
    <species name="(HA)2(org)">
      <atomArray> C:16 H:35 O:3 P:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-1376882.3191117246</h0>
          <s0 units="J/mol/K"> 558.9824 </s0>
          <cp0 units="J/mol/K"> 0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
      </standardState>
    </species>
    <species name="Nd(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4925566.309854757</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
      </standardState>
    </species>
    <species name="Pr(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4938249.845712334</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
      </standardState>
    </species>
    <species name="Ce(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4920387.823199008</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
      </standardState>
    </species>
    <species name="La(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4933548.865580005</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
      </standardState>
    </species>
    <species name="Dy(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4932560.171447597</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
      </standardState>
    </species>
    <species name="Y(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4944840.781582316</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
      </standardState>
    </species>
    <species name="Sm(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4924696.189921901</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume> 0.9642 </molarVolume>
      </standardState>
    </species>
    <species name="Gd(H(A)2)3(org)">
      <atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
          <t0 units="K">298.14999999999998</t0>
          <h0 units="J/mol" updated="yep">-4829446.858</h0>
          <s0 units="J/mol/K"> 1117.965 </s0>
          <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
      <standardState model="constant_incompressible">
        <molarVolume>0.9642</molarVolume>
      </standardState>
    </species>
    <species name="dodecane">
      <atomArray> dummy:1  </atomArray>  
      <thermo>
        <const_cp Tmax="300.0" Tmin="298.0">
 	   <t0 units="K">298.14999999999998</t0> 
 	   <h0 units="J/mol"> 0.0 </h0> 
 	   <s0 units="J/mol/K"> 0.0 </s0>  
           <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
     <standardState model="constant_incompressible">
 	     <molarVolume> 0.227113 </molarVolume>  
      </standardState>
    </species>
  </speciesData>
  <phase dim="3" id="HCl_electrolyte">
    <speciesArray datasrc="#species_waterSolution">
      H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
    </speciesArray>
    <state>
      <temperature units="K"> 298.15 </temperature>
      <pressure units="Pa"> 100000.0 </pressure>
      <soluteMolalities>
        Cl-: 1.0E-7
        H+: 1.0E-7
      </soluteMolalities>
    </state>
    <thermo model="HMW">
      <standardConc model="solvent_volume" />
      <activityCoefficients TempModel="complex1" model="Pitzer">
        <A_Debye model="water" />
        <ionicRadius default="3.042843" units="Angstroms">
        </ionicRadius>
        <binarySaltParameters anion="Cl-" cation="H+">
          <beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
          <beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi>  0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 12 </Alpha2>
          <source>
            refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
            Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
            to 648 K and 4p MPa.  Thermodynamic properties, Journal of Chemical
            Thermodynamics, v. 19, p. 863-890.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Pr+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 0.05879108748614492, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 0.5448324180244323, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Nd+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 1.2137222016802447, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 7.748226963005033, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="La+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 1.022316535866388, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 0.5296311209773129, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
        <binarySaltParameters anion="Cl-" cation="Dy+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 0.7646397332938777, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 7.849320590516409, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Ce+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 0.2035235053232368, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 21.120426174002823, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Y+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 0.8852802073165494, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 9.334653075341238, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
 		<binarySaltParameters anion="Cl-" cation="Sm+++">
          <beta0 updated="Updated at 11:58 7-17-2020"> 0.6989081585234721, 0.0, 0.0, 0.0, 0.0 </beta0>
          <beta1 updated="Updated at 11:58 7-17-2020"> 6.877882600430561, 0.0, 0.0, 0.0, 0.0 </beta1>
          <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
          <Cphi updated="Updated at 10:47 7-17-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
          <Alpha1> 2 </Alpha1>
          <Alpha2> 0 </Alpha2>
          <source>
            Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
            May, P. M.;  Rowland, D.;  Hefter, G.;  Konigsberger, E. 
 			A generic and updatable Pitzer characterization of aqueous binary electrolyte 
 			solutions at 1 bar and 25 C.
 			Journal of Chemical and Engineering Data 2011,56, 5066&#8211;5077.
          </source>
        </binarySaltParameters>
      </activityCoefficients>
      <solvent> H2O(L) </solvent>
    </thermo>
    <elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
    <kinetics model="none">
    </kinetics>
  </phase>
  <speciesData id="species_waterSolution">
    <species name="H2O(L)">
      <atomArray>H:2 O:1 </atomArray>
      <thermo>
        <NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
          <floatArray name="coeffs" size="7">
            7.255750050E+01,  -6.624454020E-01,   2.561987460E-03,  -4.365919230E-06,
            2.781789810E-09,  -4.188654990E+04,  -2.882801370E+02
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="waterPDSS">
        <molarVolume> 0.018068 </molarVolume>
      </standardState>
    </species>
    <species name="OH-">
      <speciesChemFormula> OH- </speciesChemFormula>
      <atomArray> O:1 H:1 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> 0.12527 </a1>
        <a2 units="cal/gmol"> 7.38 </a2>
        <a3 units="cal-K/gmol/bar"> 1.8423 </a3>
        <a4 units="cal-K/gmol"> -27821 </a4>
        <c1 units="cal/gmol/K"> 4.15 </c1>
        <c2 units="cal-K/gmol"> -103460 </c2>
        <omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -4.18 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="NO3-">
      <speciesChemFormula> NO3- </speciesChemFormula>
      <atomArray> N:1 O:3 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> 0.73161 </a1>
        <a2 units="cal/gmol"> 678.24 </a2>
        <a3 units="cal-K/gmol/bar"> -4.6838 </a3>
        <a4 units="cal-K/gmol"> -30594 </a4>
        <c1 units="cal/gmol/K"> 7.7 </c1>
        <c2 units="cal-K/gmol"> -67250 </c2>
        <omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 29.0 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Cl-">
      <speciesChemFormula> Cl- </speciesChemFormula>
      <atomArray> Cl:1 </atomArray>
      <charge> -1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
          <DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
          <S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/mol/bar"> 0.4032 </a1>
        <a2 units="cal/mol"> 480.1 </a2>
        <a3 units="cal-K/mol/bar"> 5.563 </a3>
        <a4 units="cal-K/mol"> -28470 </a4>
        <c1 units="cal/mol/K"> -4.4 </c1>
        <c2 units="cal-K/mol"> -57140 </c2>
        <omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 17.79 </molarVolume>
      </standardState>
      <source> ref:G9 </source>
    </species>
    <species name="H+">
      <speciesChemFormula> H+ </speciesChemFormula>
      <atomArray> H:1 </atomArray>
      <charge> +1 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
          <DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
          <DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
          <S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/mol/bar"> 0 </a1>
        <a2 units="cal/mol"> 0 </a2>
        <a3 units="cal-K/mol/bar"> 0 </a3>
        <a4 units="cal-K/mol"> 0 </a4>
        <c1 units="cal/mol/K"> 0 </c1>
        <c2 units="cal-K/mol"> 0 </c2>
        <omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> 0 </molarVolume>
      </standardState>
      <source> ref:G9 </source>
    </species>
    <species name="Nd+++">
      <speciesChemFormula> Nd+++ </speciesChemFormula>
      <atomArray> Nd:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.33707 </a1>
        <a2 units="cal/gmol"> -1454.52 </a2>
        <a3 units="cal-K/gmol/bar"> 8.3211 </a3>
        <a4 units="cal-K/gmol"> -21777 </a4>
        <c1 units="cal/gmol/K"> 1.6236 </c1>
        <c2 units="cal-K/gmol"> -118344 </c2>
        <omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -43.1 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Pr+++">
      <speciesChemFormula> Pr+++ </speciesChemFormula>
      <atomArray> Pr:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.32406 </a1>
        <a2 units="cal/gmol"> -1419.98 </a2>
        <a3 units="cal-K/gmol/bar"> 8.1257 </a3>
        <a4 units="cal-K/gmol"> -21920 </a4>
        <c1 units="cal/gmol/K"> -1.1975 </c1>
        <c2 units="cal-K/gmol"> -127511 </c2>
        <omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -42.1 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Ce+++">
      <speciesChemFormula> Ce+++ </speciesChemFormula>
      <atomArray> Ce:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.29292 </a1>
        <a2 units="cal/gmol"> -1493.38 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6196 </a3>
        <a4 units="cal-K/gmol"> -21616 </a4>
        <c1 units="cal/gmol/K"> 4.0445 </c1>
        <c2 units="cal-K/gmol"> -108974 </c2>
        <omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -39.8 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="La+++">
      <speciesChemFormula> La+++ </speciesChemFormula>
      <atomArray> La:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.2788 </a1>
        <a2 units="cal/gmol"> -1438.24 </a2>
        <a3 units="cal-K/gmol/bar"> 10.9602 </a3>
        <a4 units="cal-K/gmol"> -21844 </a4>
        <c1 units="cal/gmol/K"> 4.2394 </c1>
        <c2 units="cal-K/gmol"> -106122 </c2>
        <omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -38.6 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Dy+++">
      <speciesChemFormula> Dy+++ </speciesChemFormula>
      <atomArray> Dy:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.30003 </a1>
        <a2 units="cal/gmol"> -1510.74 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6879 </a3>
        <a4 units="cal-K/gmol"> -21545 </a4>
        <c1 units="cal/gmol/K"> 9.5076 </c1>
        <c2 units="cal-K/gmol"> -94919 </c2>
        <omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -40.7 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Y+++">
      <speciesChemFormula> Y+++ </speciesChemFormula>
      <atomArray> Y:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.30140 </a1>
        <a2 units="cal/gmol"> -1514.08 </a2>
        <a3 units="cal-K/gmol/bar"> 11.7010 </a3>
        <a4 units="cal-K/gmol"> -21531 </a4>
        <c1 units="cal/gmol/K"> 7.1634 </c1>
        <c2 units="cal-K/gmol"> -103067 </c2>
        <omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
        <molarVolume units="cm3/mol"> -40.8 </molarVolume>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Sm+++">
      <speciesChemFormula> Sm+++ </speciesChemFormula>
      <atomArray> Sm:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.32065 </a1>
        <a2 units="cal/gmol"> -1561.08 </a2>
        <a3 units="cal-K/gmol/bar"> 11.8857 </a3>
        <a4 units="cal-K/gmol"> -21337 </a4>
        <c1 units="cal/gmol/K"> 1.9385 </c1>
        <c2 units="cal-K/gmol"> -118548 </c2>
        <omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
    <species name="Gd+++">
      <speciesChemFormula> Gd+++ </speciesChemFormula>
      <atomArray> Gd:1 </atomArray>
      <charge> +3 </charge>
      <thermo model="HKFT">
        <HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
          <DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
          <DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
          <S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
        </HKFT>
      </thermo>
      <standardState model="HKFT">
        <a1 units="cal/gmol/bar"> -0.29771 </a1>
        <a2 units="cal/gmol"> -1505.06 </a2>
        <a3 units="cal-K/gmol/bar"> 11.6656 </a3>
        <a4 units="cal-K/gmol"> -21568 </a4>
        <c1 units="cal/gmol/K"> 6.5606 </c1>
        <c2 units="cal-K/gmol"> -103474 </c2>
        <omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
      </standardState>
      <source>
        ref:G9
      </source>
    </species>
  </speciesData>
 </ctml>
--- a/docs/Examples/test_eval.py
+++ b/docs/Examples/test_eval.py
@@ -0,0 +1,330 @@
 # This file tests adding 0.1 M NaCl to the feed.
 import llepe
 import pandas as pd
 import numpy as np
 import json
 import matplotlib as plt
 import matplotlib
 import cantera as ct
 class ModLLEPE(llepe.LLEPE):
    def __init__(self,
                 exp_data,
                 phases_xml_filename,
                 phase_names,
                 aq_solvent_name,
                 extractant_name,
                 diluant_name,
                 complex_names,
                 extracted_species_ion_names,
                 extracted_species_list=None,
                 aq_solvent_rho=None,
                 extractant_rho=None,
                 diluant_rho=None,
                 opt_dict=None,
                 objective_function='Log-MSE',
                 optimizer='scipy_minimize',
                 temp_xml_file_path=None,
                 dependant_params_dict=None,
                 custom_objects_dict=None,
                 nacl_molarity=0):
        self.nacl_molarity = nacl_molarity
        super().__init__(exp_data,
                         phases_xml_filename,
                         phase_names,
                         aq_solvent_name,
                         extractant_name,
                         diluant_name,
                         complex_names,
                         extracted_species_ion_names,
                         extracted_species_list,
                         aq_solvent_rho,
                         extractant_rho,
                         diluant_rho,
                         opt_dict,
                         objective_function,
                         optimizer,
                         temp_xml_file_path,
                         dependant_params_dict,
                         custom_objects_dict)
    def set_in_moles(self, feed_vol):
        """Function that initializes mole fractions to input feed_vol
                This function is called at initialization
                Sets in_moles to a pd.DataFrame containing initial mole fractions
                Columns for species and rows for different experiments
                This function also calls update_predicted_dict
                :param feed_vol: (float) feed volume of mixture (L)
                """
        phases_copy = self._phases.copy()
        exp_df = self._exp_df.copy()
        solvent_name = self._aq_solvent_name
        extractant_name = self._extractant_name
        diluant_name = self._diluant_name
        solvent_rho = self._aq_solvent_rho
        extractant_rho = self._extractant_rho
        diluant_rho = self._diluant_rho
        extracted_species_names = self._extracted_species_ion_names
        extracted_species_list = self._extracted_species_list
        mixed = ct.Mixture(phases_copy)
        aq_ind = None
        solvent_ind = None
        for ind, phase in enumerate(phases_copy):
            if solvent_name in phase.species_names:
                aq_ind = ind
                solvent_ind = phase.species_names.index(solvent_name)
        if aq_ind is None:
            raise Exception('Solvent "{0}" not found \
                                        in xml file'.format(solvent_name))
        if aq_ind == 0:
            org_ind = 1
        else:
            org_ind = 0
        self._aq_ind = aq_ind
        self._org_ind = org_ind
        extractant_ind = phases_copy[org_ind].species_names.index(
            extractant_name)
        diluant_ind = phases_copy[org_ind].species_names.index(
            diluant_name)
        extracted_species_ind_list = [
            phases_copy[aq_ind].species_names.index(
                extracted_species_name)
            for extracted_species_name in extracted_species_names]
        extracted_species_charges = np.array(
            [phases_copy[aq_ind].species(
                extracted_species_ind).charge
             for extracted_species_ind in extracted_species_ind_list])
        self._extracted_species_charges = extracted_species_charges
        mix_aq = mixed.phase(aq_ind)
        mix_org = mixed.phase(org_ind)
        solvent_mw = mix_aq.molecular_weights[solvent_ind]  # g/mol
        extractant_mw = mix_org.molecular_weights[extractant_ind]
        diluant_mw = mix_org.molecular_weights[diluant_ind]
        if solvent_rho is None:
            solvent_rho = mix_aq(aq_ind).partial_molar_volumes[
                              solvent_ind] / solvent_mw * 1e6  # g/L
            self._aq_solvent_rho = solvent_rho
        if extractant_rho is None:
            extractant_rho = mix_org(org_ind).partial_molar_volumes[
                                 extractant_ind] / extractant_mw * 1e6
            self._extractant_rho = extractant_rho
        if diluant_rho is None:
            diluant_rho = mix_org(org_ind).partial_molar_volumes[
                              extractant_ind] / extractant_mw * 1e6
            self._diluant_rho = diluant_rho
        in_moles_data = []
        aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
        for index, row in exp_df.iterrows():
            h_plus_moles = feed_vol * row['h_i']
            hydroxide_ions = 0
            extracted_species_moles = np.array(
                [feed_vol * row['{0}_aq_i'.format(
                    extracted_species)]
                 for extracted_species in extracted_species_list])
            extracted_species_charge_sum = np.sum(
                extracted_species_charges * extracted_species_moles)
            chlorine_moles = extracted_species_charge_sum + h_plus_moles
            extractant_moles = feed_vol * row['z_i']
            extractant_vol = extractant_moles * extractant_mw / extractant_rho
            diluant_vol = feed_vol - extractant_vol
            diluant_moles = diluant_vol * diluant_rho / diluant_mw
            complex_moles = np.zeros(len(extracted_species_list))
            species_moles_aq = [aq_phase_solvent_moles,
                                h_plus_moles,
                                hydroxide_ions,
                                chlorine_moles]
            species_moles_aq.extend(list(extracted_species_moles))
            species_moles_aq.append(self.nacl_molarity * feed_vol)
            species_moles_aq[3] += self.nacl_molarity * feed_vol
            species_moles_org = [extractant_moles, diluant_moles]
            species_moles_org.extend(list(complex_moles))
            if aq_ind == 0:
                species_moles = species_moles_aq + species_moles_org
            else:
                species_moles = species_moles_org + species_moles_aq
            in_moles_data.append(species_moles)
        self._in_moles = pd.DataFrame(
            in_moles_data, columns=mixed.species_names)
        self.update_predicted_dict()
        return None
 font = {'family': 'sans serif',
        'size': 24}
 matplotlib.rc('font', **font)
 plt.rc('xtick', labelsize=18)
 plt.rc('ytick', labelsize=18)
 plt.rcParams['lines.linewidth'] = 4
 matplotlib.rcParams['lines.markersize'] = 10
 def ext_to_complex(h0, custom_obj_dict, mini_species):
    linear_params = custom_obj_dict['lin_param_df']
    row = linear_params[linear_params['species'] == mini_species]
    return row['slope'].values[0] * h0[0] + row['intercept'].values[0]
 def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
    new_lp_df = lp_df.copy()
    index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
    new_lp_df.at[index, mini_lin_param] = input_val
    return new_lp_df
 info_df = pd.read_csv('outputs/multi_only_iterative_fitter_output.csv')
 test_row = -1
 pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
 with open(pitzer_params_filename) as file:
    pitzer_params_dict = json.load(file)
 pitzer_params_df = pd.DataFrame(pitzer_params_dict)
 species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
 pitzer_param_list = ['beta0', 'beta1']
 labeled_data = pd.read_csv("../../data/csvs/"
                           "no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv")
 labeled_data = labeled_data.sort_values(['Feed Pr[M]', 'Feed Ce[M]'],
                                        ascending=True)
 exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
 xml_file = "test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
 lin_param_df = pd.read_csv("../../data/csvs"
                           "/zeroes_removed_min_h0_pitzer_lin_params.csv")
 estimator_params = {'exp_data': exp_data,
                    'phases_xml_filename': xml_file,
                    'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
                    'aq_solvent_name': 'H2O(L)',
                    'extractant_name': '(HA)2(org)',
                    'diluant_name': 'dodecane',
                    'complex_names': ['{0}(H(A)2)3(org)'.format(species)
                                      for species in species_list],
                    'extracted_species_ion_names': ['{0}+++'.format(species)
                                                    for species in
                                                    species_list],
                    'aq_solvent_rho': 1000.0,
                    'extractant_rho': 960.0,
                    'diluant_rho': 750.0,
                    'temp_xml_file_path': 'outputs/temp.xml',
                    'objective_function': llepe.lmse_perturbed_obj,
                    'nacl_molarity': 0
                    }
 dependant_params_dict = {}
 for species, complex_name in zip(species_list,
                                 estimator_params['complex_names']):
    inner_dict = {'upper_element_name': 'species',
                  'upper_attrib_name': 'name',
                  'upper_attrib_value': complex_name,
                  'lower_element_name': 'h0',
                  'lower_attrib_name': None,
                  'lower_attrib_value': None,
                  'input_format': '{0}',
                  'function': ext_to_complex,
                  'kwargs': {"mini_species": species},
                  'independent_params': '(HA)2(org)_h0'}
    dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
 info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
                               'upper_attrib_name': 'name',
                               'upper_attrib_value': '(HA)2(org)',
                               'lower_element_name': 'h0',
                               'lower_attrib_name': None,
                               'lower_attrib_value': None,
                               'input_format': '{0}',
                               'input_value':
                                   info_df.iloc[test_row, :]['best_ext_h0']}}
 for species in species_list:
    for pitzer_param in pitzer_param_list:
        pitzer_str = "{0}_{1}".format(species, pitzer_param)
        value = info_df.iloc[test_row, :][pitzer_str]
        pitzer_params_dict[pitzer_str]['input_value'] = value
    lin_str = "{0}_slope".format(species)
    inner_dict = {'custom_object_name': 'lin_param_df',
                  'function': mod_lin_param_df,
                  'kwargs': {'mini_species': species,
                             'mini_lin_param': 'slope'},
                  'input_value': 3
                  }
    info_dict[lin_str] = inner_dict
    lin_str = "{0}_intercept".format(species)
    value = info_df.iloc[test_row, :][lin_str]
    inner_dict = {'custom_object_name': 'lin_param_df',
                  'function': mod_lin_param_df,
                  'kwargs': {'mini_species': species,
                             'mini_lin_param': 'intercept'},
                  'input_value': value
                  }
    info_dict[lin_str] = inner_dict
 info_dict.update(pitzer_params_dict)
 estimator = ModLLEPE(**estimator_params)
 estimator.set_custom_objects_dict({'lin_param_df': lin_param_df})
 estimator.update_custom_objects_dict(info_dict)
 estimator.update_xml(info_dict,
                     dependant_params_dict=dependant_params_dict)
 exp_data = estimator.get_exp_df()
 feed_cols = []
 for col in exp_data.columns:
    if 'aq_i' in col:
        feed_cols.append(col)
 exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
 label_list = []
 for index, row in exp_data[feed_cols].iterrows():
    bool_list = list((row > 0).values)
    label = ''
    for species, el in zip(species_list, bool_list):
        if el:
            label = '{0}-{1}'.format(label, species)
    label = label[1:]
    label_list.append(label)
 r2s = ""
 for species in species_list:
    # if species=='La':
    # save_name = 'outputs' \
    #             '/parity_iterative_fitter_{0}_org_eq'.format(species)
    save_name = None
    # fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
    #                                 c_data='z_i',
    #                                 c_label='Feed total RE '
    #                                         'molarity (mol/L)',
    #                                 print_r_squared=True,
    #                                 save_path=save_name)
    r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
    fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
                                    data_labels=list(labeled_data['label']),
                                    print_r_squared=True,
                                    save_path=save_name)
    ax.legend(loc=4)
 pred_df = pd.DataFrame(estimator.get_predicted_dict())
 new_cols = []
 for col in pred_df.columns:
    new_cols.append("pred_{0}".format(col))
 pred_df.columns = new_cols
 new_cols = ['label',
            'h_i',
            'h_eq',
            'z_i',
            'z_eq'
            ]
 for species in species_list:
    new_cols.append("{0}_aq_i".format(species))
    new_cols.append("{0}_aq_eq".format(species))
    new_cols.append("{0}_d_eq".format(species))
 labeled_data.columns = new_cols
 total_df = labeled_data.join(pred_df)
 # total_df.to_csv('if_mse_total_df.csv')
 # short_info_dict = {}
 # for key, value in info_dict.items():
 #     short_info_dict[key] = value['input_value']
 # with open("outputs/iterative_fitter_short_info_dict.txt", 'w') as file:
 #     json.dump(short_info_dict, file)
--- a/llepe/llepe.py
+++ b/llepe/llepe.py
@@ -26,7 +26,7 @@ class LLEPE:
        must be the same order as they appear in the xml, complex_names and
        extracted_species_ion_names.
-        For example, say in exp_csv_filename's csv, ES_1 is Nd ES_2 is Pr,
+        For example, say in exp_data, ES_1 is Nd ES_2 is Pr,
        and
        .. code-block:: python
@@ -37,7 +37,7 @@ class LLEPE:
        Then:
-        The csvs column ordering must be:
+        The exp_data column ordering must be (names do not matter):
        [h_i, h_eq, z_i, z_eq, Nd_aq_i, Nd_aq_eq, Nd_d_eq,
        Pr_aq_i, Pr_aq_eq, Pr_d_eq]
@@ -372,6 +372,7 @@ class LLEPE:
        self._predicted_dict = None
        self.update_predicted_dict()
    # TODO: move scipy_minimize to optimizers
    @staticmethod
    def scipy_minimize(objective, x_guess, optimizer_kwargs=None):
        """ The default optimizer for LLEPE
@@ -406,6 +407,7 @@ class LLEPE:
        est_parameters = res.x
        return est_parameters, res.fun
    # TODO: move log_mean_squared_error to objectives
    def log_mean_squared_error(self, predicted_dict, meas_df):
        """Default objective function for LLEPE
@@ -685,6 +687,11 @@ class LLEPE:
        self._diluant_rho = diluant_rho
        return None
    # TODO: Change input DataFrame structure to contain information about
    #  other species like NaCl
    #  TODO: Change DataFrame structure to contain info about O/A ratio
    # TODO: Generalize code to more than just org and aq phase (3+ phases)
    # TODO: Handle multiple electrolytes ie. NO3- with Cl-
    def set_in_moles(self, feed_vol):
        """Function that initializes mole fractions to input feed_vol
@@ -768,7 +775,7 @@ class LLEPE:
                 for extracted_species in extracted_species_list])
            extracted_species_charge_sum = np.sum(
                extracted_species_charges * extracted_species_moles)
-            chlorine_moles = extracted_species_charge_sum + h_plus_moles
+            anion_moles = extracted_species_charge_sum + h_plus_moles
            extractant_moles = feed_vol * row['z_i']
            extractant_vol = extractant_moles * extractant_mw / extractant_rho
            diluant_vol = feed_vol - extractant_vol
@@ -778,7 +785,7 @@ class LLEPE:
            species_moles_aq = [aq_phase_solvent_moles,
                                h_plus_moles,
                                hydroxide_ions,
-                                chlorine_moles]
+                                anion_moles]
            species_moles_aq.extend(list(extracted_species_moles))
            species_moles_org = [extractant_moles, diluant_moles]
            species_moles_org.extend(list(complex_moles))
@@ -927,6 +934,10 @@ class LLEPE:
        self._custom_objects_dict = custom_objects_dict
        return None
    # TODO: Change DataFrame strucutre to contain info whether to set
    #  equilibrium pH to measured value. Will be useful for saponification
    # TODO: Find way to add saponification to model.
    #  Maybe use fsolve to match experimental equilibrium pH
    def update_predicted_dict(self,
                              phases_xml_filename=None,
                              phase_names=None):
@@ -1342,7 +1353,9 @@ class LLEPE:
                filtered_meas = filtered_data['meas']
                filtered_pred = filtered_data['pred']
                if len(filtered_pred) != 0:
-                    ax.scatter(filtered_meas, filtered_pred, label=label)
+                    ax.scatter(filtered_meas,
                               filtered_pred,
                               label=label)
            if legend:
                ax.legend(loc='best')
@@ -1427,6 +1440,8 @@ class LLEPE:
                     z_label=None,
                     c_label=None):
        """
        THis is for plotting 3d scatter plots.
        We suggest use matplotlib's ax.scatter to make 3d plots.
        :param x_data: (list) list of data for x axis
        :param y_data: (list) list of data for y axis
--- a/llepe/optimizers.py
+++ b/llepe/optimizers.py
@@ -1,12 +1,12 @@
 import scipy.optimize as scipy_opt
 from scipy.optimize import minimize
-# import skopt
+
 def dual_anneal_optimizer(objective, x_guess):
    bounds = [(1e-1, 1e1)] * len(x_guess)
    bounds[1] = (1e-1, 2)
    res = scipy_opt.dual_annealing(objective,
-                                   [(1e-1, 1e1)]*len(x_guess),
+                                   [(1e-1, 1e1)] * len(x_guess),
                                   x0=x_guess)
    est_parameters = res.x
    return est_parameters, res.fun
@@ -19,21 +19,3 @@ def diff_evo_optimizer(objective, x_guess):
                                           bounds)
    est_parameters = res.x
    return est_parameters, res.fun
 # def forest_lbfgsb_optimizer(objective, x_guess):
 #     x_guess = list(x_guess)
 #     bounds = [(1e-1, 1e1)]*len(x_guess)
 #     bounds[1] = (1e-1, 2)
 #     res = skopt.forest_minimize(objective,
 #                                 bounds,
 #                                 random_state=1,
 #                                 acq_func='LCB',
 #                                 n_random_starts=30,
 #                                 x0=x_guess,
 #                                 xi=1e-4)
 #     x_guess = res.x
 #     optimizer_kwargs = {"method": 'l-bfgs-b',
 #                         "bounds": bounds}
 #     res = minimize(objective, x_guess, **optimizer_kwargs)
 #     return res.x, res.fun