This page was generated from docs/Examples/S6_S2_Corrections/CS6_S6ST_Correction.ipynb. Interactive online version: .
Calculating S6+/ST using CS6+ as in ONeill and Mavrogenes (2022)
Instead of calculating S6/ST using things like Nash or Jugo, it is also possible to calculate S6/S2 using lnC6, lnKSO2S2, LnCS2, and logfo2, as in the supporting information of ONeill and Mavrogenes (2022)
It is also possible to do this using the CS6 expression from Boulling and Wood (2022)
Grab excel file here: https://github.com/PennyWieser/PySulfSat/blob/main/docs/Examples/S6_S2_Corrections/PetrologCalculations.xlsx
[1]:
import matplotlib.pyplot as plt
import numpy as np
import pandas as pd
import PySulfSat as ss
import Thermobar as pt
pd.options.display.max_columns = None
Lets load our Petrolog Fractional crystallization path
[2]:
df_out=ss.import_data('PetrologCalculations.xlsx', Petrolog=True)
df_out.head()
We have replaced all missing liquid oxides and strings with zeros.
[2]:
SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | SiO2_magma | TiO2_magma | Al2O3_magma | Fe2O3_magma | FeO_magma | MnO_magma | MgO_magma | CaO_magma | Na2O_magma | K2O_magma | P2O5_magma | Cr2O3_magma | Ni_magma | Cu_magma | Cr2O3_Liq | Ni_Liq | Cu_Liq | SiO2_cumulate | TiO2_cumulate | Al2O3_cumulate | Fe2O3_cumulate | FeO_cumulate | MnO_cumulate | MgO_cumulate | CaO_cumulate | Na2O_cumulate | K2O_cumulate | P2O5_cumulate | Cr2O3_cumulate | Ni_cumulate | Cu_cumulate | Temperature | Temperature_Olv | Olv_Fo_magma | Olv_Kd | Olv_Fo_cumulate | Pressure(kbar) | Lg(fO2) | dNNO | density | Ln(viscosity) | Melt_%_magma | Olv_%_magma | Olv_Peritectic | Fluid_%_magma | Olv_%_cumulate | Sample | Unnamed:58 | T_K | P_kbar | Fraction_melt | Sample_ID_Liq | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 49.9010 | 0.9981 | 14.9715 | 8.980926 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0 | 0.098489 | 697.8 | 99.8 | 49.9010 | 0.9981 | 14.9715 | 0.9839 | 8.0964 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0998 | 697.8 | 99.8 | 0.0998 | 697.8 | 99.8 | 40.2986 | 0 | 0 | 0 | 11.7372 | 0 | 46.9121 | 0 | 0 | 0 | 0 | 0 | 8257.6 | 10.0 | 1253.281 | 1253.281 | 87.69 | 0.308 | 87.69 | 1 | -7.72 | -0.7 | 2.683 | 6.25 | 99.9900 | 0 | N | 0 | 0.0100 | PetrologDefault | 08:21:15 | 1526.431 | 1 | 0.999900 | 0 |
1 | 49.9978 | 1.0081 | 15.1220 | 8.951296 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.0 | 0.097851 | 624.6 | 100.7 | 49.9978 | 1.0081 | 15.1220 | 0.9743 | 8.0754 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.1008 | 624.6 | 100.7 | 0.1008 | 624.6 | 100.7 | 40.2698 | 0 | 0 | 0 | 11.9273 | 0 | 46.7855 | 0 | 0 | 0 | 0 | 0 | 7984.5 | 10.0 | 1243.430 | 1243.430 | 87.28 | 0.309 | 87.49 | 1 | -7.83 | -0.7 | 2.682 | 6.38 | 98.9950 | 0 | N | 0 | 1.0050 | PetrologDefault | 08:21:15 | 1516.580 | 1 | 0.989950 | 1 |
2 | 50.0982 | 1.0185 | 15.2770 | 8.916645 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.0 | 0.097284 | 554.8 | 101.6 | 50.0982 | 1.0185 | 15.2770 | 0.9649 | 8.0492 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.1018 | 554.8 | 101.6 | 0.1018 | 554.8 | 101.6 | 40.2390 | 0 | 0 | 0 | 12.1280 | 0 | 46.6507 | 0 | 0 | 0 | 0 | 0 | 7708.8 | 10.1 | 1233.064 | 1233.064 | 86.83 | 0.310 | 87.27 | 1 | -7.94 | -0.7 | 2.681 | 6.52 | 97.9904 | 0 | N | 0 | 2.0096 | PetrologDefault | 08:21:15 | 1506.214 | 1 | 0.979904 | 2 |
3 | 50.2003 | 1.0289 | 15.4337 | 8.877334 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.0 | 0.096823 | 489.9 | 102.6 | 50.2003 | 1.0289 | 15.4337 | 0.9561 | 8.0178 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.1029 | 489.9 | 102.6 | 0.1029 | 489.9 | 102.6 | 40.2069 | 0 | 0 | 0 | 12.3359 | 0 | 46.5096 | 0 | 0 | 0 | 0 | 0 | 7436.5 | 10.1 | 1222.361 | 1222.361 | 86.36 | 0.311 | 87.05 | 1 | -8.05 | -0.7 | 2.680 | 6.67 | 96.9959 | 0 | N | 0 | 3.0041 | PetrologDefault | 08:21:15 | 1495.511 | 1 | 0.969959 | 3 |
4 | 50.3062 | 1.0397 | 15.5950 | 8.832002 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.0 | 0.096445 | 428.7 | 103.5 | 50.3062 | 1.0397 | 15.5950 | 0.9475 | 7.9802 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.1040 | 428.7 | 103.5 | 0.1040 | 428.7 | 103.5 | 40.1725 | 0 | 0 | 0 | 12.5558 | 0 | 46.3589 | 0 | 0 | 0 | 0 | 0 | 7162.8 | 10.2 | 1211.080 | 1211.080 | 85.84 | 0.312 | 86.81 | 1 | -8.18 | -0.7 | 2.679 | 6.83 | 95.9923 | 0 | N | 0 | 4.0077 | PetrologDefault | 08:21:15 | 1484.230 | 1 | 0.959923 | 4 |
Option 1 - Calculations from Fe3FeT_Liq ratio
ONeill and Mavrogenes have the option to enter a Fe3/FeT ratio
[3]:
calc_GivenFe3=ss.calculate_OM2022_S6St(df=df_out, T_K=df_out['T_K'],
Fe3Fet_Liq=df_out['Fe3Fet_Liq'])
calc_GivenFe3.head()
[3]:
S6St_Liq | LnCS2_calc | LnCS6_calc | LnKSO2S2 | LnS6S2 | deltaQFM_calc | SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | SiO2_magma | TiO2_magma | Al2O3_magma | Fe2O3_magma | FeO_magma | MnO_magma | MgO_magma | CaO_magma | Na2O_magma | K2O_magma | P2O5_magma | Cr2O3_magma | Ni_magma | Cu_magma | Cr2O3_Liq | Ni_Liq | Cu_Liq | SiO2_cumulate | TiO2_cumulate | Al2O3_cumulate | Fe2O3_cumulate | FeO_cumulate | MnO_cumulate | MgO_cumulate | CaO_cumulate | Na2O_cumulate | K2O_cumulate | P2O5_cumulate | Cr2O3_cumulate | Ni_cumulate | Cu_cumulate | Temperature | Temperature_Olv | Olv_Fo_magma | Olv_Kd | Olv_Fo_cumulate | Pressure(kbar) | Lg(fO2) | dNNO | density | Ln(viscosity) | Melt_%_magma | Olv_%_magma | Olv_Peritectic | Fluid_%_magma | Olv_%_cumulate | Sample | Unnamed:58 | T_K | P_kbar | Fraction_melt | Sample_ID_Liq | SiO2_Liq_mol_frac | MgO_Liq_mol_frac | MnO_Liq_mol_frac | FeOt_Liq_mol_frac | CaO_Liq_mol_frac | Al2O3_Liq_mol_frac | Na2O_Liq_mol_frac | K2O_Liq_mol_frac | TiO2_Liq_mol_frac | P2O5_Liq_mol_frac | Si_Liq_cat_frac | Mg_Liq_cat_frac | Mn_Liq_cat_frac | Fet_Liq_cat_frac | Ca_Liq_cat_frac | Al_Liq_cat_frac | Na_Liq_cat_frac | K_Liq_cat_frac | Ti_Liq_cat_frac | P_Liq_cat_frac | Mg_Number_Liq_NoFe3 | Mg_Number_Liq_Fe3 | logfo2_calc | Fe2_Liq_cat_frac | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0.010815 | -2.202857 | 12.717791 | -16.307958 | -4.515928 | 0.070616 | 49.9010 | 0.9981 | 14.9715 | 8.980926 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0 | 0.098489 | 697.8 | 99.8 | 49.9010 | 0.9981 | 14.9715 | 0.9839 | 8.0964 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0998 | 697.8 | 99.8 | 0.0998 | 697.8 | 99.8 | 40.2986 | 0 | 0 | 0 | 11.7372 | 0 | 46.9121 | 0 | 0 | 0 | 0 | 0 | 8257.6 | 10.0 | 1253.281 | 1253.281 | 87.69 | 0.308 | 87.69 | 1 | -7.72 | -0.7 | 2.683 | 6.25 | 99.9900 | 0 | N | 0 | 0.0100 | PetrologDefault | 08:21:15 | 1526.431 | 1 | 0.999900 | 0 | 0.512524 | 0.152750 | 0.000868 | 0.077140 | 0.131805 | 0.090614 | 0.024845 | 0.001308 | 0.007711 | 0.000434 | 0.458757 | 0.136726 | 0.000777 | 0.069048 | 0.117978 | 0.162217 | 0.044478 | 0.002341 | 0.006902 | 0.000777 | 0.664440 | 0.687150 | -7.761827 | 0.062247 |
1 | 0.009048 | -2.291531 | 12.841584 | -16.541783 | -4.696094 | 0.041201 | 49.9978 | 1.0081 | 15.1220 | 8.951296 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.0 | 0.097851 | 624.6 | 100.7 | 49.9978 | 1.0081 | 15.1220 | 0.9743 | 8.0754 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.1008 | 624.6 | 100.7 | 0.1008 | 624.6 | 100.7 | 40.2698 | 0 | 0 | 0 | 11.9273 | 0 | 46.7855 | 0 | 0 | 0 | 0 | 0 | 7984.5 | 10.0 | 1243.430 | 1243.430 | 87.28 | 0.309 | 87.49 | 1 | -7.83 | -0.7 | 2.682 | 6.38 | 98.9950 | 0 | N | 0 | 1.0050 | PetrologDefault | 08:21:15 | 1516.580 | 1 | 0.989950 | 1 | 0.514720 | 0.147431 | 0.000879 | 0.077066 | 0.133442 | 0.091739 | 0.025153 | 0.001324 | 0.007806 | 0.000439 | 0.460124 | 0.131793 | 0.000786 | 0.068892 | 0.119288 | 0.164017 | 0.044970 | 0.002367 | 0.006978 | 0.000785 | 0.656710 | 0.679537 | -7.897861 | 0.062150 |
2 | 0.007578 | -2.386549 | 12.973861 | -16.791165 | -4.874920 | 0.012558 | 50.0982 | 1.0185 | 15.2770 | 8.916645 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.0 | 0.097284 | 554.8 | 101.6 | 50.0982 | 1.0185 | 15.2770 | 0.9649 | 8.0492 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.1018 | 554.8 | 101.6 | 0.1018 | 554.8 | 101.6 | 40.2390 | 0 | 0 | 0 | 12.1280 | 0 | 46.6507 | 0 | 0 | 0 | 0 | 0 | 7708.8 | 10.1 | 1233.064 | 1233.064 | 86.83 | 0.310 | 87.27 | 1 | -7.94 | -0.7 | 2.681 | 6.52 | 97.9904 | 0 | N | 0 | 2.0096 | PetrologDefault | 08:21:15 | 1506.214 | 1 | 0.979904 | 2 | 0.516994 | 0.141963 | 0.000890 | 0.076952 | 0.135134 | 0.092903 | 0.025473 | 0.001341 | 0.007906 | 0.000445 | 0.461536 | 0.126734 | 0.000794 | 0.068697 | 0.120638 | 0.165874 | 0.045480 | 0.002394 | 0.007058 | 0.000794 | 0.648476 | 0.671438 | -8.040201 | 0.062014 |
3 | 0.006390 | -2.486488 | 13.112564 | -17.052315 | -5.046569 | -0.014195 | 50.2003 | 1.0289 | 15.4337 | 8.877334 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.0 | 0.096823 | 489.9 | 102.6 | 50.2003 | 1.0289 | 15.4337 | 0.9561 | 8.0178 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.1029 | 489.9 | 102.6 | 0.1029 | 489.9 | 102.6 | 40.2069 | 0 | 0 | 0 | 12.3359 | 0 | 46.5096 | 0 | 0 | 0 | 0 | 0 | 7436.5 | 10.1 | 1222.361 | 1222.361 | 86.36 | 0.311 | 87.05 | 1 | -8.05 | -0.7 | 2.680 | 6.67 | 96.9959 | 0 | N | 0 | 3.0041 | PetrologDefault | 08:21:15 | 1495.511 | 1 | 0.969959 | 3 | 0.519301 | 0.136457 | 0.000902 | 0.076798 | 0.136850 | 0.094083 | 0.025796 | 0.001358 | 0.008006 | 0.000451 | 0.462964 | 0.121653 | 0.000804 | 0.068467 | 0.122003 | 0.167752 | 0.045995 | 0.002421 | 0.007137 | 0.000803 | 0.639869 | 0.662987 | -8.186003 | 0.061838 |
4 | 0.005400 | -2.593890 | 13.261190 | -17.331682 | -5.215929 | -0.039894 | 50.3062 | 1.0397 | 15.5950 | 8.832002 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.0 | 0.096445 | 428.7 | 103.5 | 50.3062 | 1.0397 | 15.5950 | 0.9475 | 7.9802 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.1040 | 428.7 | 103.5 | 0.1040 | 428.7 | 103.5 | 40.1725 | 0 | 0 | 0 | 12.5558 | 0 | 46.3589 | 0 | 0 | 0 | 0 | 0 | 7162.8 | 10.2 | 1211.080 | 1211.080 | 85.84 | 0.312 | 86.81 | 1 | -8.18 | -0.7 | 2.679 | 6.83 | 95.9923 | 0 | N | 0 | 4.0077 | PetrologDefault | 08:21:15 | 1484.230 | 1 | 0.959923 | 4 | 0.521687 | 0.130806 | 0.000913 | 0.076596 | 0.138624 | 0.095302 | 0.026130 | 0.001375 | 0.008110 | 0.000457 | 0.464439 | 0.116452 | 0.000813 | 0.068190 | 0.123411 | 0.169687 | 0.046526 | 0.002449 | 0.007220 | 0.000813 | 0.630682 | 0.653976 | -8.339038 | 0.061614 |
Option 2 - Calculations using logfo2
[4]:
calc_Givenfo2=ss.calculate_OM2022_S6St(df=df_out,
T_K=df_out['T_K'],
logfo2=df_out['Lg(fO2)'])
calc_Givenfo2.head()
[4]:
S6St_Liq | LnCS2_calc | LnCS6_calc | LnKSO2S2 | LnS6S2 | deltaQFM_calc | SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | SiO2_magma | TiO2_magma | Al2O3_magma | Fe2O3_magma | FeO_magma | MnO_magma | MgO_magma | CaO_magma | Na2O_magma | K2O_magma | P2O5_magma | Cr2O3_magma | Ni_magma | Cu_magma | Cr2O3_Liq | Ni_Liq | Cu_Liq | SiO2_cumulate | TiO2_cumulate | Al2O3_cumulate | Fe2O3_cumulate | FeO_cumulate | MnO_cumulate | MgO_cumulate | CaO_cumulate | Na2O_cumulate | K2O_cumulate | P2O5_cumulate | Cr2O3_cumulate | Ni_cumulate | Cu_cumulate | Temperature | Temperature_Olv | Olv_Fo_magma | Olv_Kd | Olv_Fo_cumulate | Pressure(kbar) | Lg(fO2) | dNNO | density | Ln(viscosity) | Melt_%_magma | Olv_%_magma | Olv_Peritectic | Fluid_%_magma | Olv_%_cumulate | Sample | Unnamed:58 | T_K | P_kbar | Fraction_melt | Sample_ID_Liq | SiO2_Liq_mol_frac | MgO_Liq_mol_frac | MnO_Liq_mol_frac | FeOt_Liq_mol_frac | CaO_Liq_mol_frac | Al2O3_Liq_mol_frac | Na2O_Liq_mol_frac | K2O_Liq_mol_frac | TiO2_Liq_mol_frac | P2O5_Liq_mol_frac | Si_Liq_cat_frac | Mg_Liq_cat_frac | Mn_Liq_cat_frac | Fet_Liq_cat_frac | Ca_Liq_cat_frac | Al_Liq_cat_frac | Na_Liq_cat_frac | K_Liq_cat_frac | Ti_Liq_cat_frac | P_Liq_cat_frac | Mg_Number_Liq_NoFe3 | Mg_Number_Liq_Fe3 | Fe2Fet_Liq_calc | Fe2_Liq_cat_frac | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0.013062 | -2.202857 | 12.716180 | -16.307958 | -4.324920 | 0.112443 | 49.9010 | 0.9981 | 14.9715 | 8.980926 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0 | 0.098489 | 697.8 | 99.8 | 49.9010 | 0.9981 | 14.9715 | 0.9839 | 8.0964 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0998 | 697.8 | 99.8 | 0.0998 | 697.8 | 99.8 | 40.2986 | 0 | 0 | 0 | 11.7372 | 0 | 46.9121 | 0 | 0 | 0 | 0 | 0 | 8257.6 | 10.0 | 1253.281 | 1253.281 | 87.69 | 0.308 | 87.69 | 1 | -7.72 | -0.7 | 2.683 | 6.25 | 99.9900 | 0 | N | 0 | 0.0100 | PetrologDefault | 08:21:15 | 1526.431 | 1 | 0.999900 | 0 | 0.512524 | 0.152750 | 0.000868 | 0.077140 | 0.131805 | 0.090614 | 0.024845 | 0.001308 | 0.007711 | 0.000434 | 0.458757 | 0.136726 | 0.000777 | 0.069048 | 0.117978 | 0.162217 | 0.044478 | 0.002341 | 0.006902 | 0.000777 | 0.664440 | 0.687150 | 0.899352 | 0.062098 |
1 | 0.012295 | -2.291531 | 12.838958 | -16.541783 | -4.386210 | 0.109061 | 49.9978 | 1.0081 | 15.1220 | 8.951296 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.0 | 0.097851 | 624.6 | 100.7 | 49.9978 | 1.0081 | 15.1220 | 0.9743 | 8.0754 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.1008 | 624.6 | 100.7 | 0.1008 | 624.6 | 100.7 | 40.2698 | 0 | 0 | 0 | 11.9273 | 0 | 46.7855 | 0 | 0 | 0 | 0 | 0 | 7984.5 | 10.0 | 1243.430 | 1243.430 | 87.28 | 0.309 | 87.49 | 1 | -7.83 | -0.7 | 2.682 | 6.38 | 98.9950 | 0 | N | 0 | 1.0050 | PetrologDefault | 08:21:15 | 1516.580 | 1 | 0.989950 | 1 | 0.514720 | 0.147431 | 0.000879 | 0.077066 | 0.133442 | 0.091739 | 0.025153 | 0.001324 | 0.007806 | 0.000439 | 0.460124 | 0.131793 | 0.000786 | 0.068892 | 0.119288 | 0.164017 | 0.044970 | 0.002367 | 0.006978 | 0.000785 | 0.656710 | 0.679537 | 0.898646 | 0.061909 |
2 | 0.011922 | -2.386549 | 12.969959 | -16.791165 | -4.417377 | 0.112759 | 50.0982 | 1.0185 | 15.2770 | 8.916645 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.0 | 0.097284 | 554.8 | 101.6 | 50.0982 | 1.0185 | 15.2770 | 0.9649 | 8.0492 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.1018 | 554.8 | 101.6 | 0.1018 | 554.8 | 101.6 | 40.2390 | 0 | 0 | 0 | 12.1280 | 0 | 46.6507 | 0 | 0 | 0 | 0 | 0 | 7708.8 | 10.1 | 1233.064 | 1233.064 | 86.83 | 0.310 | 87.27 | 1 | -7.94 | -0.7 | 2.681 | 6.52 | 97.9904 | 0 | N | 0 | 2.0096 | PetrologDefault | 08:21:15 | 1506.214 | 1 | 0.979904 | 2 | 0.516994 | 0.141963 | 0.000890 | 0.076952 | 0.135134 | 0.092903 | 0.025473 | 0.001341 | 0.007906 | 0.000445 | 0.461536 | 0.126734 | 0.000794 | 0.068697 | 0.120638 | 0.165874 | 0.045480 | 0.002394 | 0.007058 | 0.000794 | 0.648476 | 0.671438 | 0.897532 | 0.061658 |
3 | 0.011826 | -2.486488 | 13.107226 | -17.052315 | -4.425590 | 0.121808 | 50.2003 | 1.0289 | 15.4337 | 8.877334 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.0 | 0.096823 | 489.9 | 102.6 | 50.2003 | 1.0289 | 15.4337 | 0.9561 | 8.0178 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.1029 | 489.9 | 102.6 | 0.1029 | 489.9 | 102.6 | 40.2069 | 0 | 0 | 0 | 12.3359 | 0 | 46.5096 | 0 | 0 | 0 | 0 | 0 | 7436.5 | 10.1 | 1222.361 | 1222.361 | 86.36 | 0.311 | 87.05 | 1 | -8.05 | -0.7 | 2.680 | 6.67 | 96.9959 | 0 | N | 0 | 3.0041 | PetrologDefault | 08:21:15 | 1495.511 | 1 | 0.969959 | 3 | 0.519301 | 0.136457 | 0.000902 | 0.076798 | 0.136850 | 0.094083 | 0.025796 | 0.001358 | 0.008006 | 0.000451 | 0.462964 | 0.121653 | 0.000804 | 0.068467 | 0.122003 | 0.167752 | 0.045995 | 0.002421 | 0.007137 | 0.000803 | 0.639869 | 0.662987 | 0.896111 | 0.061354 |
4 | 0.011098 | -2.593890 | 13.254914 | -17.331682 | -4.489806 | 0.119144 | 50.3062 | 1.0397 | 15.5950 | 8.832002 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.0 | 0.096445 | 428.7 | 103.5 | 50.3062 | 1.0397 | 15.5950 | 0.9475 | 7.9802 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.1040 | 428.7 | 103.5 | 0.1040 | 428.7 | 103.5 | 40.1725 | 0 | 0 | 0 | 12.5558 | 0 | 46.3589 | 0 | 0 | 0 | 0 | 0 | 7162.8 | 10.2 | 1211.080 | 1211.080 | 85.84 | 0.312 | 86.81 | 1 | -8.18 | -0.7 | 2.679 | 6.83 | 95.9923 | 0 | N | 0 | 4.0077 | PetrologDefault | 08:21:15 | 1484.230 | 1 | 0.959923 | 4 | 0.521687 | 0.130806 | 0.000913 | 0.076596 | 0.138624 | 0.095302 | 0.026130 | 0.001375 | 0.008110 | 0.000457 | 0.464439 | 0.116452 | 0.000813 | 0.068190 | 0.123411 | 0.169687 | 0.046526 | 0.002449 | 0.007220 | 0.000813 | 0.630682 | 0.653976 | 0.895277 | 0.061049 |
Now lets use Boulliung and Wood (2022)
Note, that their lnCS6 is related to the logCS6 in ONeill and Mavrogenes (2022) in a rather convouted way. PySulfSat does the conversion for you
[5]:
calc_Givenfo2_BW=ss.calculate_BW2022_OM2022_S6St(df=df_out,
T_K=df_out['T_K'],
logfo2=df_out['Lg(fO2)'])
calc_Givenfo2_BW.head()
[5]:
S6St_Liq | LnCS2_calc | LnCS6_calc | LnKSO2S2 | LnS6S2 | deltaQFM_calc | SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | SiO2_magma | TiO2_magma | Al2O3_magma | Fe2O3_magma | FeO_magma | MnO_magma | MgO_magma | CaO_magma | Na2O_magma | K2O_magma | P2O5_magma | Cr2O3_magma | Ni_magma | Cu_magma | Cr2O3_Liq | Ni_Liq | Cu_Liq | SiO2_cumulate | TiO2_cumulate | Al2O3_cumulate | Fe2O3_cumulate | FeO_cumulate | MnO_cumulate | MgO_cumulate | CaO_cumulate | Na2O_cumulate | K2O_cumulate | P2O5_cumulate | Cr2O3_cumulate | Ni_cumulate | Cu_cumulate | Temperature | Temperature_Olv | Olv_Fo_magma | Olv_Kd | Olv_Fo_cumulate | Pressure(kbar) | Lg(fO2) | dNNO | density | Ln(viscosity) | Melt_%_magma | Olv_%_magma | Olv_Peritectic | Fluid_%_magma | Olv_%_cumulate | Sample | Unnamed:58 | T_K | P_kbar | Fraction_melt | Sample_ID_Liq | SiO2_Liq_mol_frac | MgO_Liq_mol_frac | MnO_Liq_mol_frac | FeOt_Liq_mol_frac | CaO_Liq_mol_frac | Al2O3_Liq_mol_frac | Na2O_Liq_mol_frac | K2O_Liq_mol_frac | TiO2_Liq_mol_frac | P2O5_Liq_mol_frac | Si_Liq_cat_frac | Mg_Liq_cat_frac | Mn_Liq_cat_frac | Fet_Liq_cat_frac | Ca_Liq_cat_frac | Al_Liq_cat_frac | Na_Liq_cat_frac | K_Liq_cat_frac | Ti_Liq_cat_frac | P_Liq_cat_frac | Mg_Number_Liq_NoFe3 | Mg_Number_Liq_Fe3 | Fe2Fet_Liq_calc | Fe2_Liq_cat_frac | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0.006152 | -2.202857 | 11.956245 | -16.307958 | -5.084854 | -15.552443 | 49.9010 | 0.9981 | 14.9715 | 8.980926 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0 | 0.098489 | 697.8 | 99.8 | 49.9010 | 0.9981 | 14.9715 | 0.9839 | 8.0964 | 0.0998 | 9.9763 | 11.9772 | 2.4953 | 0.1996 | 0.0998 | 0.0998 | 697.8 | 99.8 | 0.0998 | 697.8 | 99.8 | 40.2986 | 0 | 0 | 0 | 11.7372 | 0 | 46.9121 | 0 | 0 | 0 | 0 | 0 | 8257.6 | 10.0 | 1253.281 | 1253.281 | 87.69 | 0.308 | 87.69 | 1 | -7.72 | -0.7 | 2.683 | 6.25 | 99.9900 | 0 | N | 0 | 0.0100 | PetrologDefault | 08:21:15 | 1526.431 | 1 | 0.999900 | 0 | 0.512524 | 0.152750 | 0.000868 | 0.077140 | 0.131805 | 0.090614 | 0.024845 | 0.001308 | 0.007711 | 0.000434 | 0.458757 | 0.136726 | 0.000777 | 0.069048 | 0.117978 | 0.162217 | 0.044478 | 0.002341 | 0.006902 | 0.000777 | 0.664440 | 0.687150 | 0.999986 | 0.069047 |
1 | 0.005545 | -2.291531 | 12.035827 | -16.541783 | -5.189342 | -15.769061 | 49.9978 | 1.0081 | 15.1220 | 8.951296 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.0 | 0.097851 | 624.6 | 100.7 | 49.9978 | 1.0081 | 15.1220 | 0.9743 | 8.0754 | 0.1008 | 9.6064 | 12.0976 | 2.5203 | 0.2016 | 0.1008 | 0.1008 | 624.6 | 100.7 | 0.1008 | 624.6 | 100.7 | 40.2698 | 0 | 0 | 0 | 11.9273 | 0 | 46.7855 | 0 | 0 | 0 | 0 | 0 | 7984.5 | 10.0 | 1243.430 | 1243.430 | 87.28 | 0.309 | 87.49 | 1 | -7.83 | -0.7 | 2.682 | 6.38 | 98.9950 | 0 | N | 0 | 1.0050 | PetrologDefault | 08:21:15 | 1516.580 | 1 | 0.989950 | 1 | 0.514720 | 0.147431 | 0.000879 | 0.077066 | 0.133442 | 0.091739 | 0.025153 | 0.001324 | 0.007806 | 0.000439 | 0.460124 | 0.131793 | 0.000786 | 0.068892 | 0.119288 | 0.164017 | 0.044970 | 0.002367 | 0.006978 | 0.000785 | 0.656710 | 0.679537 | 0.999988 | 0.068891 |
2 | 0.005134 | -2.386549 | 12.120613 | -16.791165 | -5.266724 | -15.992759 | 50.0982 | 1.0185 | 15.2770 | 8.916645 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.0 | 0.097284 | 554.8 | 101.6 | 50.0982 | 1.0185 | 15.2770 | 0.9649 | 8.0492 | 0.1018 | 9.2279 | 12.2216 | 2.5462 | 0.2037 | 0.1018 | 0.1018 | 554.8 | 101.6 | 0.1018 | 554.8 | 101.6 | 40.2390 | 0 | 0 | 0 | 12.1280 | 0 | 46.6507 | 0 | 0 | 0 | 0 | 0 | 7708.8 | 10.1 | 1233.064 | 1233.064 | 86.83 | 0.310 | 87.27 | 1 | -7.94 | -0.7 | 2.681 | 6.52 | 97.9904 | 0 | N | 0 | 2.0096 | PetrologDefault | 08:21:15 | 1506.214 | 1 | 0.979904 | 2 | 0.516994 | 0.141963 | 0.000890 | 0.076952 | 0.135134 | 0.092903 | 0.025473 | 0.001341 | 0.007906 | 0.000445 | 0.461536 | 0.126734 | 0.000794 | 0.068697 | 0.120638 | 0.165874 | 0.045480 | 0.002394 | 0.007058 | 0.000794 | 0.648476 | 0.671438 | 0.999989 | 0.068697 |
3 | 0.004852 | -2.486488 | 12.209366 | -17.052315 | -5.323450 | -16.221808 | 50.2003 | 1.0289 | 15.4337 | 8.877334 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.0 | 0.096823 | 489.9 | 102.6 | 50.2003 | 1.0289 | 15.4337 | 0.9561 | 8.0178 | 0.1029 | 8.8486 | 12.3469 | 2.5723 | 0.2058 | 0.1029 | 0.1029 | 489.9 | 102.6 | 0.1029 | 489.9 | 102.6 | 40.2069 | 0 | 0 | 0 | 12.3359 | 0 | 46.5096 | 0 | 0 | 0 | 0 | 0 | 7436.5 | 10.1 | 1222.361 | 1222.361 | 86.36 | 0.311 | 87.05 | 1 | -8.05 | -0.7 | 2.680 | 6.67 | 96.9959 | 0 | N | 0 | 3.0041 | PetrologDefault | 08:21:15 | 1495.511 | 1 | 0.969959 | 3 | 0.519301 | 0.136457 | 0.000902 | 0.076798 | 0.136850 | 0.094083 | 0.025796 | 0.001358 | 0.008006 | 0.000451 | 0.462964 | 0.121653 | 0.000804 | 0.068467 | 0.122003 | 0.167752 | 0.045995 | 0.002421 | 0.007137 | 0.000803 | 0.639869 | 0.662987 | 0.999990 | 0.068466 |
4 | 0.004319 | -2.593890 | 12.304212 | -17.331682 | -5.440508 | -16.479144 | 50.3062 | 1.0397 | 15.5950 | 8.832002 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.0 | 0.096445 | 428.7 | 103.5 | 50.3062 | 1.0397 | 15.5950 | 0.9475 | 7.9802 | 0.1040 | 8.4612 | 12.4760 | 2.5992 | 0.2079 | 0.1040 | 0.1040 | 428.7 | 103.5 | 0.1040 | 428.7 | 103.5 | 40.1725 | 0 | 0 | 0 | 12.5558 | 0 | 46.3589 | 0 | 0 | 0 | 0 | 0 | 7162.8 | 10.2 | 1211.080 | 1211.080 | 85.84 | 0.312 | 86.81 | 1 | -8.18 | -0.7 | 2.679 | 6.83 | 95.9923 | 0 | N | 0 | 4.0077 | PetrologDefault | 08:21:15 | 1484.230 | 1 | 0.959923 | 4 | 0.521687 | 0.130806 | 0.000913 | 0.076596 | 0.138624 | 0.095302 | 0.026130 | 0.001375 | 0.008110 | 0.000457 | 0.464439 | 0.116452 | 0.000813 | 0.068190 | 0.123411 | 0.169687 | 0.046526 | 0.002449 | 0.007220 | 0.000813 | 0.630682 | 0.653976 | 0.999992 | 0.068190 |
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