docs/Examples/Data_Input/Importing_Spreadsheet.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "023f04e9-3230-43e0-9050-18cb7da32d2f",
   "metadata": {},
   "source": [
    "# Importing Excel files\n",
    "- This notebook shows how to import data which is stored in excel. This may be an old supplement of someones MELTS models, it may be a spreadsheet of melt inclusion or glass compositions etc\n",
    "- You can download the files here:\n",
    "- https://github.com/PennyWieser/PySulfSat/blob/main/docs/Examples/Data_Input/Dataset_S1.xlsx\n",
    "- https://github.com/PennyWieser/PySulfSat/blob/main/docs/Examples/Data_Input/Glass_input_example.xlsx"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a8264eaa-ba4b-479f-9a1d-0083bff2c92e",
   "metadata": {},
   "source": [
    "## If you havent done so already, you need to pip install PySulfSat\n",
    "- Do this by removing the #. You only need to do this once per computer. After your initial installation, you will want to upgrade instead using the second command\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "a2027110-8cd6-4e09-96dc-541423ddc069",
   "metadata": {},
   "outputs": [],
   "source": [
    "#!pip install PySulfSat\n",
    "#!pip install PySulfSat --upgrade"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "a19324e6-cb20-45c3-8bc0-a9e886f62d8a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'0.0.17'"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt\n",
    "import PySulfSat as ss\n",
    "pd.options.display.max_columns = None\n",
    "ss.__version__"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7596f6b0-8364-4f92-981f-d6ad9b06c424",
   "metadata": {},
   "source": [
    "## Importing a spreadsheet\n",
    "- Here we import MELTS models which have already been reformatted (e.g. in supporting information)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "63830dcd-141e-4a5b-a853-4330443526d6",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "We have replaced all missing liquid oxides and strings with zeros. \n"
     ]
    },
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Temp (K) MELTS_Liq</th>\n",
       "      <th>FeO_Liq</th>\n",
       "      <th>Fe2O3_Liq</th>\n",
       "      <th>H2O_Incom_Liq</th>\n",
       "      <th>Temp_HT1987_C_Liq</th>\n",
       "      <th>Factor_Liq</th>\n",
       "      <th>H2O_test_Liq</th>\n",
       "      <th>Sample_ID_Liq_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
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       "      <td>0.185873</td>\n",
       "      <td>6.698477</td>\n",
       "      <td>10.974609</td>\n",
       "      <td>2.406926</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>1148.639387</td>\n",
       "      <td>1.000000</td>\n",
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       "      <td>0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
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       "      <td>2.620771</td>\n",
       "      <td>13.619359</td>\n",
       "      <td>11.144152</td>\n",
       "      <td>0.187638</td>\n",
       "      <td>6.602326</td>\n",
       "      <td>10.898161</td>\n",
       "      <td>2.428038</td>\n",
       "      <td>0.488395</td>\n",
       "      <td>0.250895</td>\n",
       "      <td>0.102621</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.519548</td>\n",
       "      <td>1146.706750</td>\n",
       "      <td>1.009998</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>51.462403</td>\n",
       "      <td>2.641448</td>\n",
       "      <td>13.717522</td>\n",
       "      <td>11.175642</td>\n",
       "      <td>0.189570</td>\n",
       "      <td>6.497934</td>\n",
       "      <td>10.814571</td>\n",
       "      <td>2.451116</td>\n",
       "      <td>0.493423</td>\n",
       "      <td>0.253478</td>\n",
       "      <td>0.103677</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1441.220313</td>\n",
       "      <td>9.505299</td>\n",
       "      <td>1.856348</td>\n",
       "      <td>0.524889</td>\n",
       "      <td>1144.608472</td>\n",
       "      <td>1.020381</td>\n",
       "      <td>0.524889</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>51.469782</td>\n",
       "      <td>2.672548</td>\n",
       "      <td>13.761157</td>\n",
       "      <td>11.246506</td>\n",
       "      <td>0.192293</td>\n",
       "      <td>6.408435</td>\n",
       "      <td>10.713787</td>\n",
       "      <td>2.472653</td>\n",
       "      <td>0.500306</td>\n",
       "      <td>0.257120</td>\n",
       "      <td>0.105167</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1439.220313</td>\n",
       "      <td>9.568634</td>\n",
       "      <td>1.864716</td>\n",
       "      <td>0.535182</td>\n",
       "      <td>1142.809538</td>\n",
       "      <td>1.040389</td>\n",
       "      <td>0.535182</td>\n",
       "      <td>3</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>51.481354</td>\n",
       "      <td>2.721741</td>\n",
       "      <td>13.714324</td>\n",
       "      <td>11.384440</td>\n",
       "      <td>0.196378</td>\n",
       "      <td>6.342291</td>\n",
       "      <td>10.585430</td>\n",
       "      <td>2.491197</td>\n",
       "      <td>0.510364</td>\n",
       "      <td>0.262582</td>\n",
       "      <td>0.107401</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>1141.480047</td>\n",
       "      <td>1.062405</td>\n",
       "      <td>0.546507</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    SiO2_Liq  TiO2_Liq  Al2O3_Liq   FeOt_Liq   MnO_Liq   MgO_Liq    CaO_Liq  \\\n",
       "0  51.456179  2.601690  13.529073  11.114610  0.185873  6.698477  10.974609   \n",
       "1  51.458756  2.620771  13.619359  11.144152  0.187638  6.602326  10.898161   \n",
       "2  51.462403  2.641448  13.717522  11.175642  0.189570  6.497934  10.814571   \n",
       "3  51.469782  2.672548  13.761157  11.246506  0.192293  6.408435  10.713787   \n",
       "4  51.481354  2.721741  13.714324  11.384440  0.196378  6.342291  10.585430   \n",
       "\n",
       "   Na2O_Liq   K2O_Liq  P2O5_Liq   H2O_Liq  Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm  \\\n",
       "0  2.406926  0.483801  0.248535  0.101655         0.0         0.0         0.0   \n",
       "1  2.428038  0.488395  0.250895  0.102621         0.0         0.0         0.0   \n",
       "2  2.451116  0.493423  0.253478  0.103677         0.0         0.0         0.0   \n",
       "3  2.472653  0.500306  0.257120  0.105167         0.0         0.0         0.0   \n",
       "4  2.491197  0.510364  0.262582  0.107401         0.0         0.0         0.0   \n",
       "\n",
       "   Temp (K) MELTS_Liq   FeO_Liq  Fe2O3_Liq  H2O_Incom_Liq  Temp_HT1987_C_Liq  \\\n",
       "0         1445.220313  9.447747   1.852481       0.514405        1148.639387   \n",
       "1         1443.220313  9.475545   1.854419       0.519548        1146.706750   \n",
       "2         1441.220313  9.505299   1.856348       0.524889        1144.608472   \n",
       "3         1439.220313  9.568634   1.864716       0.535182        1142.809538   \n",
       "4         1437.220313  9.688901   1.884351       0.546507        1141.480047   \n",
       "\n",
       "   Factor_Liq  H2O_test_Liq  Sample_ID_Liq_Liq  \n",
       "0    1.000000      0.514405                  0  \n",
       "1    1.009998      0.519548                  1  \n",
       "2    1.020381      0.524889                  2  \n",
       "3    1.040389      0.535182                  3  \n",
       "4    1.062405      0.546507                  4  "
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_out=ss.import_data('Dataset_S1.xlsx', sheet_name='MELTS_Model_01H2O', suffix=\"_Liq\")\n",
    "df_out.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "c8f7b492-6260-4e48-ba79-f640c085eb7a",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Using inputted Fe_FeNiCu_Sulf ratio for calculations.\n",
      "no non ideal SCSS as no Cu/CuFeNiCu\n"
     ]
    },
    {
     "data": {
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       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017</th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017_1sigma</th>\n",
       "      <th>T_Input_K</th>\n",
       "      <th>P_Input_kbar</th>\n",
       "      <th>Fe_FeNiCu_Sulf</th>\n",
       "      <th>Fe3Fet_Liq_input</th>\n",
       "      <th>Si_wt_atom</th>\n",
       "      <th>Ti_wt_atom</th>\n",
       "      <th>Al_wt_atom</th>\n",
       "      <th>Mg_wt_atom</th>\n",
       "      <th>Mn_wt_atom</th>\n",
       "      <th>Fe2_wt_atom</th>\n",
       "      <th>Fe3_wt_atom</th>\n",
       "      <th>Ca_wt_atom</th>\n",
       "      <th>Na_wt_atom</th>\n",
       "      <th>K_wt_atom</th>\n",
       "      <th>P_wt_atom</th>\n",
       "      <th>H_wt_atom</th>\n",
       "      <th>Si_XA_ideal</th>\n",
       "      <th>Ti_XA_ideal</th>\n",
       "      <th>Al_XA_ideal</th>\n",
       "      <th>Mg_XA_ideal</th>\n",
       "      <th>Fe2_XA_ideal</th>\n",
       "      <th>Ca_XA_ideal</th>\n",
       "      <th>Na_XA_ideal</th>\n",
       "      <th>K_XA_ideal</th>\n",
       "      <th>H_XA_ideal</th>\n",
       "      <th>Si*Fe_ideal</th>\n",
       "      <th>Si_XA_non_ideal</th>\n",
       "      <th>Ti_XA_non_ideal</th>\n",
       "      <th>Al_XA_non_ideal</th>\n",
       "      <th>Mg_XA_non_ideal</th>\n",
       "      <th>Fe2_XA_non_ideal</th>\n",
       "      <th>Ca_XA_non_ideal</th>\n",
       "      <th>Na_XA_non_ideal</th>\n",
       "      <th>K_XA_non_ideal</th>\n",
       "      <th>H_XA_non_ideal</th>\n",
       "      <th>Si*Fe_non_ideal</th>\n",
       "      <th>log_SCSS_ideal</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Temp (K) MELTS_Liq</th>\n",
       "      <th>FeO_Liq</th>\n",
       "      <th>Fe2O3_Liq</th>\n",
       "      <th>H2O_Incom_Liq</th>\n",
       "      <th>Temp_HT1987_C_Liq</th>\n",
       "      <th>Factor_Liq</th>\n",
       "      <th>H2O_test_Liq</th>\n",
       "      <th>Sample_ID_Liq_Liq</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1006.245025</td>\n",
       "      <td>274.875727</td>\n",
       "      <td>1445.220313</td>\n",
       "      <td>5</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.482131</td>\n",
       "      <td>0.018332</td>\n",
       "      <td>0.149400</td>\n",
       "      <td>0.093565</td>\n",
       "      <td>0.001475</td>\n",
       "      <td>0.087091</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.110173</td>\n",
       "      <td>0.043725</td>\n",
       "      <td>0.005783</td>\n",
       "      <td>0.001971</td>\n",
       "      <td>0.006353</td>\n",
       "      <td>-13288.030247</td>\n",
       "      <td>-205.692099</td>\n",
       "      <td>-2756.471303</td>\n",
       "      <td>-1307.074423</td>\n",
       "      <td>-2984.966261</td>\n",
       "      <td>-862.748286</td>\n",
       "      <td>-579.220341</td>\n",
       "      <td>-167.791897</td>\n",
       "      <td>-111.154327</td>\n",
       "      <td>4894.578758</td>\n",
       "      <td>-13497.943762</td>\n",
       "      <td>-196.425413</td>\n",
       "      <td>-2838.589393</td>\n",
       "      <td>-1357.863277</td>\n",
       "      <td>-3039.060117</td>\n",
       "      <td>-973.005312</td>\n",
       "      <td>-599.594834</td>\n",
       "      <td>-165.301774</td>\n",
       "      <td>-112.875131</td>\n",
       "      <td>4946.976633</td>\n",
       "      <td>6.913981</td>\n",
       "      <td>0.65</td>\n",
       "      <td>51.456179</td>\n",
       "      <td>2.601690</td>\n",
       "      <td>13.529073</td>\n",
       "      <td>11.114610</td>\n",
       "      <td>0.185873</td>\n",
       "      <td>6.698477</td>\n",
       "      <td>10.974609</td>\n",
       "      <td>2.406926</td>\n",
       "      <td>0.483801</td>\n",
       "      <td>0.248535</td>\n",
       "      <td>0.101655</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>1.000000</td>\n",
       "      <td>0.514405</td>\n",
       "      <td>0</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>998.862288</td>\n",
       "      <td>272.858987</td>\n",
       "      <td>1443.220313</td>\n",
       "      <td>5</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.482248</td>\n",
       "      <td>0.018470</td>\n",
       "      <td>0.150426</td>\n",
       "      <td>0.092240</td>\n",
       "      <td>0.001489</td>\n",
       "      <td>0.087339</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.109427</td>\n",
       "      <td>0.044117</td>\n",
       "      <td>0.005839</td>\n",
       "      <td>0.001991</td>\n",
       "      <td>0.006415</td>\n",
       "      <td>-13291.246596</td>\n",
       "      <td>-207.240432</td>\n",
       "      <td>-2775.399112</td>\n",
       "      <td>-1288.559744</td>\n",
       "      <td>-2993.474585</td>\n",
       "      <td>-856.902923</td>\n",
       "      <td>-584.413035</td>\n",
       "      <td>-169.417687</td>\n",
       "      <td>-112.231338</td>\n",
       "      <td>4909.718330</td>\n",
       "      <td>-13501.210920</td>\n",
       "      <td>-197.903992</td>\n",
       "      <td>-2858.081079</td>\n",
       "      <td>-1338.629174</td>\n",
       "      <td>-3047.722630</td>\n",
       "      <td>-966.412926</td>\n",
       "      <td>-604.970184</td>\n",
       "      <td>-166.903437</td>\n",
       "      <td>-113.968815</td>\n",
       "      <td>4962.278279</td>\n",
       "      <td>6.906617</td>\n",
       "      <td>0.65</td>\n",
       "      <td>51.458756</td>\n",
       "      <td>2.620771</td>\n",
       "      <td>13.619359</td>\n",
       "      <td>11.144152</td>\n",
       "      <td>0.187638</td>\n",
       "      <td>6.602326</td>\n",
       "      <td>10.898161</td>\n",
       "      <td>2.428038</td>\n",
       "      <td>0.488395</td>\n",
       "      <td>0.250895</td>\n",
       "      <td>0.102621</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1443.220313</td>\n",
       "      <td>9.475545</td>\n",
       "      <td>1.854419</td>\n",
       "      <td>0.519548</td>\n",
       "      <td>1146.706750</td>\n",
       "      <td>1.009998</td>\n",
       "      <td>0.519548</td>\n",
       "      <td>1</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>991.146818</td>\n",
       "      <td>270.751353</td>\n",
       "      <td>1441.220313</td>\n",
       "      <td>5</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.482381</td>\n",
       "      <td>0.018619</td>\n",
       "      <td>0.151541</td>\n",
       "      <td>0.090800</td>\n",
       "      <td>0.001505</td>\n",
       "      <td>0.087604</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.108610</td>\n",
       "      <td>0.044546</td>\n",
       "      <td>0.005900</td>\n",
       "      <td>0.002011</td>\n",
       "      <td>0.006482</td>\n",
       "      <td>-13294.921234</td>\n",
       "      <td>-208.918471</td>\n",
       "      <td>-2795.977857</td>\n",
       "      <td>-1268.446550</td>\n",
       "      <td>-3002.550437</td>\n",
       "      <td>-850.505211</td>\n",
       "      <td>-590.088924</td>\n",
       "      <td>-171.197017</td>\n",
       "      <td>-113.410061</td>\n",
       "      <td>4925.965507</td>\n",
       "      <td>-13504.943607</td>\n",
       "      <td>-199.506433</td>\n",
       "      <td>-2879.272887</td>\n",
       "      <td>-1317.734445</td>\n",
       "      <td>-3056.962955</td>\n",
       "      <td>-959.197603</td>\n",
       "      <td>-610.845726</td>\n",
       "      <td>-168.656361</td>\n",
       "      <td>-115.165786</td>\n",
       "      <td>4978.699387</td>\n",
       "      <td>6.898863</td>\n",
       "      <td>0.65</td>\n",
       "      <td>51.462403</td>\n",
       "      <td>2.641448</td>\n",
       "      <td>13.717522</td>\n",
       "      <td>11.175642</td>\n",
       "      <td>0.189570</td>\n",
       "      <td>6.497934</td>\n",
       "      <td>10.814571</td>\n",
       "      <td>2.451116</td>\n",
       "      <td>0.493423</td>\n",
       "      <td>0.253478</td>\n",
       "      <td>0.103677</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1441.220313</td>\n",
       "      <td>9.505299</td>\n",
       "      <td>1.856348</td>\n",
       "      <td>0.524889</td>\n",
       "      <td>1144.608472</td>\n",
       "      <td>1.020381</td>\n",
       "      <td>0.524889</td>\n",
       "      <td>2</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>988.661837</td>\n",
       "      <td>270.072532</td>\n",
       "      <td>1439.220313</td>\n",
       "      <td>5</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.482604</td>\n",
       "      <td>0.018845</td>\n",
       "      <td>0.152072</td>\n",
       "      <td>0.089578</td>\n",
       "      <td>0.001527</td>\n",
       "      <td>0.088188</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.107632</td>\n",
       "      <td>0.044952</td>\n",
       "      <td>0.005985</td>\n",
       "      <td>0.002041</td>\n",
       "      <td>0.006578</td>\n",
       "      <td>-13301.076921</td>\n",
       "      <td>-211.445793</td>\n",
       "      <td>-2805.768052</td>\n",
       "      <td>-1251.375396</td>\n",
       "      <td>-3022.555034</td>\n",
       "      <td>-842.848438</td>\n",
       "      <td>-595.464089</td>\n",
       "      <td>-173.640911</td>\n",
       "      <td>-115.076301</td>\n",
       "      <td>4961.080894</td>\n",
       "      <td>-13511.196537</td>\n",
       "      <td>-201.919896</td>\n",
       "      <td>-2889.354741</td>\n",
       "      <td>-1299.999958</td>\n",
       "      <td>-3077.330078</td>\n",
       "      <td>-950.562314</td>\n",
       "      <td>-616.409967</td>\n",
       "      <td>-171.063986</td>\n",
       "      <td>-116.857822</td>\n",
       "      <td>5014.190694</td>\n",
       "      <td>6.896352</td>\n",
       "      <td>0.65</td>\n",
       "      <td>51.469782</td>\n",
       "      <td>2.672548</td>\n",
       "      <td>13.761157</td>\n",
       "      <td>11.246506</td>\n",
       "      <td>0.192293</td>\n",
       "      <td>6.408435</td>\n",
       "      <td>10.713787</td>\n",
       "      <td>2.472653</td>\n",
       "      <td>0.500306</td>\n",
       "      <td>0.257120</td>\n",
       "      <td>0.105167</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1439.220313</td>\n",
       "      <td>9.568634</td>\n",
       "      <td>1.864716</td>\n",
       "      <td>0.535182</td>\n",
       "      <td>1142.809538</td>\n",
       "      <td>1.040389</td>\n",
       "      <td>0.535182</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>995.268759</td>\n",
       "      <td>271.877343</td>\n",
       "      <td>1437.220313</td>\n",
       "      <td>5</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.482965</td>\n",
       "      <td>0.019201</td>\n",
       "      <td>0.151633</td>\n",
       "      <td>0.088700</td>\n",
       "      <td>0.001560</td>\n",
       "      <td>0.089316</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.106398</td>\n",
       "      <td>0.045312</td>\n",
       "      <td>0.006108</td>\n",
       "      <td>0.002085</td>\n",
       "      <td>0.006721</td>\n",
       "      <td>-13311.011669</td>\n",
       "      <td>-215.450181</td>\n",
       "      <td>-2797.678737</td>\n",
       "      <td>-1239.105910</td>\n",
       "      <td>-3061.222608</td>\n",
       "      <td>-833.185318</td>\n",
       "      <td>-600.243103</td>\n",
       "      <td>-177.224167</td>\n",
       "      <td>-117.582009</td>\n",
       "      <td>5028.300948</td>\n",
       "      <td>-13521.288226</td>\n",
       "      <td>-205.743881</td>\n",
       "      <td>-2881.024437</td>\n",
       "      <td>-1287.253718</td>\n",
       "      <td>-3116.698390</td>\n",
       "      <td>-939.664272</td>\n",
       "      <td>-621.357086</td>\n",
       "      <td>-174.594064</td>\n",
       "      <td>-119.402321</td>\n",
       "      <td>5082.130358</td>\n",
       "      <td>6.903013</td>\n",
       "      <td>0.65</td>\n",
       "      <td>51.481354</td>\n",
       "      <td>2.721741</td>\n",
       "      <td>13.714324</td>\n",
       "      <td>11.384440</td>\n",
       "      <td>0.196378</td>\n",
       "      <td>6.342291</td>\n",
       "      <td>10.585430</td>\n",
       "      <td>2.491197</td>\n",
       "      <td>0.510364</td>\n",
       "      <td>0.262582</td>\n",
       "      <td>0.107401</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1437.220313</td>\n",
       "      <td>9.688901</td>\n",
       "      <td>1.884351</td>\n",
       "      <td>0.546507</td>\n",
       "      <td>1141.480047</td>\n",
       "      <td>1.062405</td>\n",
       "      <td>0.546507</td>\n",
       "      <td>4</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SCSS2_ppm_ideal_Smythe2017  SCSS2_ppm_ideal_Smythe2017_1sigma    T_Input_K  \\\n",
       "0                 1006.245025                         274.875727  1445.220313   \n",
       "1                  998.862288                         272.858987  1443.220313   \n",
       "2                  991.146818                         270.751353  1441.220313   \n",
       "3                  988.661837                         270.072532  1439.220313   \n",
       "4                  995.268759                         271.877343  1437.220313   \n",
       "\n",
       "   P_Input_kbar  Fe_FeNiCu_Sulf  Fe3Fet_Liq_input  Si_wt_atom  Ti_wt_atom  \\\n",
       "0             5            0.65               0.0    0.482131    0.018332   \n",
       "1             5            0.65               0.0    0.482248    0.018470   \n",
       "2             5            0.65               0.0    0.482381    0.018619   \n",
       "3             5            0.65               0.0    0.482604    0.018845   \n",
       "4             5            0.65               0.0    0.482965    0.019201   \n",
       "\n",
       "   Al_wt_atom  Mg_wt_atom  Mn_wt_atom  Fe2_wt_atom  Fe3_wt_atom  Ca_wt_atom  \\\n",
       "0    0.149400    0.093565    0.001475     0.087091          0.0    0.110173   \n",
       "1    0.150426    0.092240    0.001489     0.087339          0.0    0.109427   \n",
       "2    0.151541    0.090800    0.001505     0.087604          0.0    0.108610   \n",
       "3    0.152072    0.089578    0.001527     0.088188          0.0    0.107632   \n",
       "4    0.151633    0.088700    0.001560     0.089316          0.0    0.106398   \n",
       "\n",
       "   Na_wt_atom  K_wt_atom  P_wt_atom  H_wt_atom   Si_XA_ideal  Ti_XA_ideal  \\\n",
       "0    0.043725   0.005783   0.001971   0.006353 -13288.030247  -205.692099   \n",
       "1    0.044117   0.005839   0.001991   0.006415 -13291.246596  -207.240432   \n",
       "2    0.044546   0.005900   0.002011   0.006482 -13294.921234  -208.918471   \n",
       "3    0.044952   0.005985   0.002041   0.006578 -13301.076921  -211.445793   \n",
       "4    0.045312   0.006108   0.002085   0.006721 -13311.011669  -215.450181   \n",
       "\n",
       "   Al_XA_ideal  Mg_XA_ideal  Fe2_XA_ideal  Ca_XA_ideal  Na_XA_ideal  \\\n",
       "0 -2756.471303 -1307.074423  -2984.966261  -862.748286  -579.220341   \n",
       "1 -2775.399112 -1288.559744  -2993.474585  -856.902923  -584.413035   \n",
       "2 -2795.977857 -1268.446550  -3002.550437  -850.505211  -590.088924   \n",
       "3 -2805.768052 -1251.375396  -3022.555034  -842.848438  -595.464089   \n",
       "4 -2797.678737 -1239.105910  -3061.222608  -833.185318  -600.243103   \n",
       "\n",
       "   K_XA_ideal  H_XA_ideal  Si*Fe_ideal  Si_XA_non_ideal  Ti_XA_non_ideal  \\\n",
       "0 -167.791897 -111.154327  4894.578758    -13497.943762      -196.425413   \n",
       "1 -169.417687 -112.231338  4909.718330    -13501.210920      -197.903992   \n",
       "2 -171.197017 -113.410061  4925.965507    -13504.943607      -199.506433   \n",
       "3 -173.640911 -115.076301  4961.080894    -13511.196537      -201.919896   \n",
       "4 -177.224167 -117.582009  5028.300948    -13521.288226      -205.743881   \n",
       "\n",
       "   Al_XA_non_ideal  Mg_XA_non_ideal  Fe2_XA_non_ideal  Ca_XA_non_ideal  \\\n",
       "0     -2838.589393     -1357.863277      -3039.060117      -973.005312   \n",
       "1     -2858.081079     -1338.629174      -3047.722630      -966.412926   \n",
       "2     -2879.272887     -1317.734445      -3056.962955      -959.197603   \n",
       "3     -2889.354741     -1299.999958      -3077.330078      -950.562314   \n",
       "4     -2881.024437     -1287.253718      -3116.698390      -939.664272   \n",
       "\n",
       "   Na_XA_non_ideal  K_XA_non_ideal  H_XA_non_ideal  Si*Fe_non_ideal  \\\n",
       "0      -599.594834     -165.301774     -112.875131      4946.976633   \n",
       "1      -604.970184     -166.903437     -113.968815      4962.278279   \n",
       "2      -610.845726     -168.656361     -115.165786      4978.699387   \n",
       "3      -616.409967     -171.063986     -116.857822      5014.190694   \n",
       "4      -621.357086     -174.594064     -119.402321      5082.130358   \n",
       "\n",
       "   log_SCSS_ideal  Fe_FeNiCu_Sulf_calc   SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0        6.913981                 0.65  51.456179  2.601690  13.529073   \n",
       "1        6.906617                 0.65  51.458756  2.620771  13.619359   \n",
       "2        6.898863                 0.65  51.462403  2.641448  13.717522   \n",
       "3        6.896352                 0.65  51.469782  2.672548  13.761157   \n",
       "4        6.903013                 0.65  51.481354  2.721741  13.714324   \n",
       "\n",
       "    FeOt_Liq   MnO_Liq   MgO_Liq    CaO_Liq  Na2O_Liq   K2O_Liq  P2O5_Liq  \\\n",
       "0  11.114610  0.185873  6.698477  10.974609  2.406926  0.483801  0.248535   \n",
       "1  11.144152  0.187638  6.602326  10.898161  2.428038  0.488395  0.250895   \n",
       "2  11.175642  0.189570  6.497934  10.814571  2.451116  0.493423  0.253478   \n",
       "3  11.246506  0.192293  6.408435  10.713787  2.472653  0.500306  0.257120   \n",
       "4  11.384440  0.196378  6.342291  10.585430  2.491197  0.510364  0.262582   \n",
       "\n",
       "    H2O_Liq  Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm  Temp (K) MELTS_Liq   FeO_Liq  \\\n",
       "0  0.101655         0.0         0.0         0.0         1445.220313  9.447747   \n",
       "1  0.102621         0.0         0.0         0.0         1443.220313  9.475545   \n",
       "2  0.103677         0.0         0.0         0.0         1441.220313  9.505299   \n",
       "3  0.105167         0.0         0.0         0.0         1439.220313  9.568634   \n",
       "4  0.107401         0.0         0.0         0.0         1437.220313  9.688901   \n",
       "\n",
       "   Fe2O3_Liq  H2O_Incom_Liq  Temp_HT1987_C_Liq  Factor_Liq  H2O_test_Liq  \\\n",
       "0   1.852481       0.514405        1148.639387    1.000000      0.514405   \n",
       "1   1.854419       0.519548        1146.706750    1.009998      0.519548   \n",
       "2   1.856348       0.524889        1144.608472    1.020381      0.524889   \n",
       "3   1.864716       0.535182        1142.809538    1.040389      0.535182   \n",
       "4   1.884351       0.546507        1141.480047    1.062405      0.546507   \n",
       "\n",
       "   Sample_ID_Liq_Liq  Fe_FeNiCu_Sulf_calc  \n",
       "0                  0                 0.65  \n",
       "1                  1                 0.65  \n",
       "2                  2                 0.65  \n",
       "3                  3                 0.65  \n",
       "4                  4                 0.65  "
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Smythe_CalcSulf=ss.calculate_S2017_SCSS(df=df_out, T_K=df_out['Temp (K) MELTS_Liq'], \n",
    "P_kbar=5, Fe_FeNiCu_Sulf=0.65,\n",
    "Fe3Fet_Liq=df_out['Fe3Fet_Liq'])\n",
    "\n",
    "Smythe_CalcSulf.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "601dbbf4-5cf7-4a6f-8b0e-10891adc0aae",
   "metadata": {},
   "source": [
    "## Lets plot the ideal SCSS"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "e9d05df9-af47-4747-806a-732db09f0816",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 0, 'FeO$_{T}$ Liq (Wt%)')"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 500x450 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "fig, (ax1) = plt.subplots(1, 1, figsize=(5,4.5), sharey=True)\n",
    "ax1.plot(Smythe_CalcSulf['MgO_Liq'], Smythe_CalcSulf['SCSS2_ppm_ideal_Smythe2017'],\n",
    "         '-r')\n",
    "\n",
    "ax1.set_ylabel('SCSS (ppm)')\n",
    "ax1.set_xlabel('FeO$_{T}$ Liq (Wt%)')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8c03f689-2488-41a8-ba08-7de200e9d108",
   "metadata": {},
   "source": [
    "## Second example \n",
    "- Here we load measured glass contents to calculate the SCSS for each sample"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "429e50c3-deb1-4fd0-9793-307fb8ea0101",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "We have replaced all missing liquid oxides and strings with zeros. \n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>Total_Liq</th>\n",
       "      <th>Sample_ID_Liq_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>50.822</td>\n",
       "      <td>2.056</td>\n",
       "      <td>13.235</td>\n",
       "      <td>13.339</td>\n",
       "      <td>0.252</td>\n",
       "      <td>6.631</td>\n",
       "      <td>11.356</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.247</td>\n",
       "      <td>0.189</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_1</td>\n",
       "      <td>0.04</td>\n",
       "      <td>100.7540</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>50.608</td>\n",
       "      <td>2.068</td>\n",
       "      <td>13.397</td>\n",
       "      <td>13.588</td>\n",
       "      <td>0.323</td>\n",
       "      <td>6.425</td>\n",
       "      <td>10.969</td>\n",
       "      <td>2.597</td>\n",
       "      <td>0.234</td>\n",
       "      <td>0.239</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_4</td>\n",
       "      <td>0.004</td>\n",
       "      <td>100.5429</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>50.427</td>\n",
       "      <td>2.081</td>\n",
       "      <td>13.276</td>\n",
       "      <td>13.806</td>\n",
       "      <td>0.231</td>\n",
       "      <td>6.516</td>\n",
       "      <td>11.222</td>\n",
       "      <td>2.577</td>\n",
       "      <td>0.232</td>\n",
       "      <td>0.176</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_7</td>\n",
       "      <td>0.046</td>\n",
       "      <td>100.6794</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>50.010</td>\n",
       "      <td>2.129</td>\n",
       "      <td>13.385</td>\n",
       "      <td>13.770</td>\n",
       "      <td>0.262</td>\n",
       "      <td>6.595</td>\n",
       "      <td>11.177</td>\n",
       "      <td>2.610</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.164</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_10</td>\n",
       "      <td>0.002</td>\n",
       "      <td>100.4291</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>49.588</td>\n",
       "      <td>2.065</td>\n",
       "      <td>13.120</td>\n",
       "      <td>13.099</td>\n",
       "      <td>0.237</td>\n",
       "      <td>6.459</td>\n",
       "      <td>10.832</td>\n",
       "      <td>2.593</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.222</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_13</td>\n",
       "      <td>0.031</td>\n",
       "      <td>98.5715</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0    50.822     2.056     13.235    13.339    0.252    6.631   11.356   \n",
       "1    50.608     2.068     13.397    13.588    0.323    6.425   10.969   \n",
       "2    50.427     2.081     13.276    13.806    0.231    6.516   11.222   \n",
       "3    50.010     2.129     13.385    13.770    0.262    6.595   11.177   \n",
       "4    49.588     2.065     13.120    13.099    0.237    6.459   10.832   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  P2O5_Liq  H2O_Liq  Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm  \\\n",
       "0     2.490    0.247     0.189      0.0         0.0         0.0         0.0   \n",
       "1     2.597    0.234     0.239      0.0         0.0         0.0         0.0   \n",
       "2     2.577    0.232     0.176      0.0         0.0         0.0         0.0   \n",
       "3     2.610    0.233     0.164      0.0         0.0         0.0         0.0   \n",
       "4     2.593    0.227     0.222      0.0         0.0         0.0         0.0   \n",
       "\n",
       "  Sample_ID_Liq Cr2O3_Liq  Total_Liq  Sample_ID_Liq_Liq  \n",
       "0           H_1      0.04   100.7540                  0  \n",
       "1           H_4     0.004   100.5429                  1  \n",
       "2           H_7     0.046   100.6794                  2  \n",
       "3          H_10     0.002   100.4291                  3  \n",
       "4          H_13     0.031    98.5715                  4  "
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_out2=ss.import_data('Glass_input_example.xlsx', sheet_name='Glass_input', \n",
    "                       suffix=\"_Liq\")\n",
    "df_out2.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "0faa2ecc-356f-4780-9022-ebef7c979081",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Using inputted Fe_FeNiCu_Sulf ratio for calculations.\n",
      "no non ideal SCSS as no Cu/CuFeNiCu\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017</th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017_1sigma</th>\n",
       "      <th>T_Input_K</th>\n",
       "      <th>P_Input_kbar</th>\n",
       "      <th>Fe_FeNiCu_Sulf</th>\n",
       "      <th>Fe3Fet_Liq_input</th>\n",
       "      <th>Si_wt_atom</th>\n",
       "      <th>Ti_wt_atom</th>\n",
       "      <th>Al_wt_atom</th>\n",
       "      <th>Mg_wt_atom</th>\n",
       "      <th>Mn_wt_atom</th>\n",
       "      <th>Fe2_wt_atom</th>\n",
       "      <th>Fe3_wt_atom</th>\n",
       "      <th>Ca_wt_atom</th>\n",
       "      <th>Na_wt_atom</th>\n",
       "      <th>K_wt_atom</th>\n",
       "      <th>P_wt_atom</th>\n",
       "      <th>H_wt_atom</th>\n",
       "      <th>Si_XA_ideal</th>\n",
       "      <th>Ti_XA_ideal</th>\n",
       "      <th>Al_XA_ideal</th>\n",
       "      <th>Mg_XA_ideal</th>\n",
       "      <th>Fe2_XA_ideal</th>\n",
       "      <th>Ca_XA_ideal</th>\n",
       "      <th>Na_XA_ideal</th>\n",
       "      <th>K_XA_ideal</th>\n",
       "      <th>H_XA_ideal</th>\n",
       "      <th>Si*Fe_ideal</th>\n",
       "      <th>Si_XA_non_ideal</th>\n",
       "      <th>Ti_XA_non_ideal</th>\n",
       "      <th>Al_XA_non_ideal</th>\n",
       "      <th>Mg_XA_non_ideal</th>\n",
       "      <th>Fe2_XA_non_ideal</th>\n",
       "      <th>Ca_XA_non_ideal</th>\n",
       "      <th>Na_XA_non_ideal</th>\n",
       "      <th>K_XA_non_ideal</th>\n",
       "      <th>H_XA_non_ideal</th>\n",
       "      <th>Si*Fe_non_ideal</th>\n",
       "      <th>log_SCSS_ideal</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>Total_Liq</th>\n",
       "      <th>Sample_ID_Liq_Liq</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1236.358668</td>\n",
       "      <td>337.735819</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.476353</td>\n",
       "      <td>0.014492</td>\n",
       "      <td>0.146203</td>\n",
       "      <td>0.092655</td>\n",
       "      <td>0.002001</td>\n",
       "      <td>0.088873</td>\n",
       "      <td>0.015680</td>\n",
       "      <td>0.114041</td>\n",
       "      <td>0.045250</td>\n",
       "      <td>0.002953</td>\n",
       "      <td>0.001500</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13128.776773</td>\n",
       "      <td>-162.605276</td>\n",
       "      <td>-2697.483521</td>\n",
       "      <td>-1294.352927</td>\n",
       "      <td>-3046.048704</td>\n",
       "      <td>-893.037878</td>\n",
       "      <td>-599.418051</td>\n",
       "      <td>-85.694115</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4934.877695</td>\n",
       "      <td>-13336.174531</td>\n",
       "      <td>-155.279705</td>\n",
       "      <td>-2777.844304</td>\n",
       "      <td>-1344.647463</td>\n",
       "      <td>-3101.249502</td>\n",
       "      <td>-1007.165837</td>\n",
       "      <td>-620.503012</td>\n",
       "      <td>-84.422368</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4987.706982</td>\n",
       "      <td>7.119926</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.822</td>\n",
       "      <td>2.056</td>\n",
       "      <td>13.235</td>\n",
       "      <td>13.339</td>\n",
       "      <td>0.252</td>\n",
       "      <td>6.631</td>\n",
       "      <td>11.356</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.247</td>\n",
       "      <td>0.189</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_1</td>\n",
       "      <td>0.04</td>\n",
       "      <td>100.7540</td>\n",
       "      <td>0</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1262.881353</td>\n",
       "      <td>344.981015</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.475390</td>\n",
       "      <td>0.014608</td>\n",
       "      <td>0.148318</td>\n",
       "      <td>0.089974</td>\n",
       "      <td>0.002570</td>\n",
       "      <td>0.090731</td>\n",
       "      <td>0.016008</td>\n",
       "      <td>0.110397</td>\n",
       "      <td>0.047299</td>\n",
       "      <td>0.002804</td>\n",
       "      <td>0.001901</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13102.258153</td>\n",
       "      <td>-163.914179</td>\n",
       "      <td>-2736.508977</td>\n",
       "      <td>-1256.901601</td>\n",
       "      <td>-3109.736377</td>\n",
       "      <td>-864.501991</td>\n",
       "      <td>-626.551660</td>\n",
       "      <td>-81.362515</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5027.881257</td>\n",
       "      <td>-13309.236991</td>\n",
       "      <td>-156.529640</td>\n",
       "      <td>-2818.032368</td>\n",
       "      <td>-1305.740895</td>\n",
       "      <td>-3166.091330</td>\n",
       "      <td>-974.983136</td>\n",
       "      <td>-648.591066</td>\n",
       "      <td>-80.155052</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5081.706174</td>\n",
       "      <td>7.141151</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.608</td>\n",
       "      <td>2.068</td>\n",
       "      <td>13.397</td>\n",
       "      <td>13.588</td>\n",
       "      <td>0.323</td>\n",
       "      <td>6.425</td>\n",
       "      <td>10.969</td>\n",
       "      <td>2.597</td>\n",
       "      <td>0.234</td>\n",
       "      <td>0.239</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_4</td>\n",
       "      <td>0.004</td>\n",
       "      <td>100.5429</td>\n",
       "      <td>1</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1300.631292</td>\n",
       "      <td>355.293158</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.473234</td>\n",
       "      <td>0.014686</td>\n",
       "      <td>0.146837</td>\n",
       "      <td>0.091160</td>\n",
       "      <td>0.001836</td>\n",
       "      <td>0.092098</td>\n",
       "      <td>0.016249</td>\n",
       "      <td>0.112834</td>\n",
       "      <td>0.046889</td>\n",
       "      <td>0.002778</td>\n",
       "      <td>0.001398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13042.825755</td>\n",
       "      <td>-164.785749</td>\n",
       "      <td>-2709.181782</td>\n",
       "      <td>-1273.476121</td>\n",
       "      <td>-3156.584995</td>\n",
       "      <td>-883.590034</td>\n",
       "      <td>-621.127756</td>\n",
       "      <td>-80.589429</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5080.476731</td>\n",
       "      <td>-13248.865729</td>\n",
       "      <td>-157.361945</td>\n",
       "      <td>-2789.891069</td>\n",
       "      <td>-1322.959449</td>\n",
       "      <td>-3213.788943</td>\n",
       "      <td>-996.510582</td>\n",
       "      <td>-642.976372</td>\n",
       "      <td>-79.393438</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5134.864698</td>\n",
       "      <td>7.170605</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.427</td>\n",
       "      <td>2.081</td>\n",
       "      <td>13.276</td>\n",
       "      <td>13.806</td>\n",
       "      <td>0.231</td>\n",
       "      <td>6.516</td>\n",
       "      <td>11.222</td>\n",
       "      <td>2.577</td>\n",
       "      <td>0.232</td>\n",
       "      <td>0.176</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_7</td>\n",
       "      <td>0.046</td>\n",
       "      <td>100.6794</td>\n",
       "      <td>2</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1302.507628</td>\n",
       "      <td>355.805716</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.469901</td>\n",
       "      <td>0.015043</td>\n",
       "      <td>0.148225</td>\n",
       "      <td>0.092379</td>\n",
       "      <td>0.002085</td>\n",
       "      <td>0.091972</td>\n",
       "      <td>0.016227</td>\n",
       "      <td>0.112521</td>\n",
       "      <td>0.047548</td>\n",
       "      <td>0.002793</td>\n",
       "      <td>0.001305</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-12950.968052</td>\n",
       "      <td>-168.795183</td>\n",
       "      <td>-2734.803301</td>\n",
       "      <td>-1290.509920</td>\n",
       "      <td>-3152.247987</td>\n",
       "      <td>-881.135324</td>\n",
       "      <td>-629.859730</td>\n",
       "      <td>-81.036902</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5037.764881</td>\n",
       "      <td>-13155.556933</td>\n",
       "      <td>-161.190749</td>\n",
       "      <td>-2816.275878</td>\n",
       "      <td>-1340.655129</td>\n",
       "      <td>-3209.373339</td>\n",
       "      <td>-993.742167</td>\n",
       "      <td>-652.015499</td>\n",
       "      <td>-79.834271</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5091.695605</td>\n",
       "      <td>7.172047</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.010</td>\n",
       "      <td>2.129</td>\n",
       "      <td>13.385</td>\n",
       "      <td>13.770</td>\n",
       "      <td>0.262</td>\n",
       "      <td>6.595</td>\n",
       "      <td>11.177</td>\n",
       "      <td>2.610</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.164</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_10</td>\n",
       "      <td>0.002</td>\n",
       "      <td>100.4291</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1230.690111</td>\n",
       "      <td>336.187341</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.474535</td>\n",
       "      <td>0.014861</td>\n",
       "      <td>0.147972</td>\n",
       "      <td>0.092144</td>\n",
       "      <td>0.001921</td>\n",
       "      <td>0.089105</td>\n",
       "      <td>0.015721</td>\n",
       "      <td>0.111060</td>\n",
       "      <td>0.048110</td>\n",
       "      <td>0.002771</td>\n",
       "      <td>0.001799</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13078.693749</td>\n",
       "      <td>-166.742706</td>\n",
       "      <td>-2730.133948</td>\n",
       "      <td>-1287.224308</td>\n",
       "      <td>-3053.985553</td>\n",
       "      <td>-869.697883</td>\n",
       "      <td>-637.306360</td>\n",
       "      <td>-80.407242</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4928.861732</td>\n",
       "      <td>-13285.300336</td>\n",
       "      <td>-159.230738</td>\n",
       "      <td>-2811.467421</td>\n",
       "      <td>-1337.241848</td>\n",
       "      <td>-3109.330184</td>\n",
       "      <td>-980.843050</td>\n",
       "      <td>-659.724070</td>\n",
       "      <td>-79.213955</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4981.626616</td>\n",
       "      <td>7.115330</td>\n",
       "      <td>0.65</td>\n",
       "      <td>49.588</td>\n",
       "      <td>2.065</td>\n",
       "      <td>13.120</td>\n",
       "      <td>13.099</td>\n",
       "      <td>0.237</td>\n",
       "      <td>6.459</td>\n",
       "      <td>10.832</td>\n",
       "      <td>2.593</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.222</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_13</td>\n",
       "      <td>0.031</td>\n",
       "      <td>98.5715</td>\n",
       "      <td>4</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SCSS2_ppm_ideal_Smythe2017  SCSS2_ppm_ideal_Smythe2017_1sigma  T_Input_K  \\\n",
       "0                 1236.358668                         337.735819       1400   \n",
       "1                 1262.881353                         344.981015       1400   \n",
       "2                 1300.631292                         355.293158       1400   \n",
       "3                 1302.507628                         355.805716       1400   \n",
       "4                 1230.690111                         336.187341       1400   \n",
       "\n",
       "   P_Input_kbar  Fe_FeNiCu_Sulf  Fe3Fet_Liq_input  Si_wt_atom  Ti_wt_atom  \\\n",
       "0             3            0.65              0.15    0.476353    0.014492   \n",
       "1             3            0.65              0.15    0.475390    0.014608   \n",
       "2             3            0.65              0.15    0.473234    0.014686   \n",
       "3             3            0.65              0.15    0.469901    0.015043   \n",
       "4             3            0.65              0.15    0.474535    0.014861   \n",
       "\n",
       "   Al_wt_atom  Mg_wt_atom  Mn_wt_atom  Fe2_wt_atom  Fe3_wt_atom  Ca_wt_atom  \\\n",
       "0    0.146203    0.092655    0.002001     0.088873     0.015680    0.114041   \n",
       "1    0.148318    0.089974    0.002570     0.090731     0.016008    0.110397   \n",
       "2    0.146837    0.091160    0.001836     0.092098     0.016249    0.112834   \n",
       "3    0.148225    0.092379    0.002085     0.091972     0.016227    0.112521   \n",
       "4    0.147972    0.092144    0.001921     0.089105     0.015721    0.111060   \n",
       "\n",
       "   Na_wt_atom  K_wt_atom  P_wt_atom  H_wt_atom   Si_XA_ideal  Ti_XA_ideal  \\\n",
       "0    0.045250   0.002953   0.001500        0.0 -13128.776773  -162.605276   \n",
       "1    0.047299   0.002804   0.001901        0.0 -13102.258153  -163.914179   \n",
       "2    0.046889   0.002778   0.001398        0.0 -13042.825755  -164.785749   \n",
       "3    0.047548   0.002793   0.001305        0.0 -12950.968052  -168.795183   \n",
       "4    0.048110   0.002771   0.001799        0.0 -13078.693749  -166.742706   \n",
       "\n",
       "   Al_XA_ideal  Mg_XA_ideal  Fe2_XA_ideal  Ca_XA_ideal  Na_XA_ideal  \\\n",
       "0 -2697.483521 -1294.352927  -3046.048704  -893.037878  -599.418051   \n",
       "1 -2736.508977 -1256.901601  -3109.736377  -864.501991  -626.551660   \n",
       "2 -2709.181782 -1273.476121  -3156.584995  -883.590034  -621.127756   \n",
       "3 -2734.803301 -1290.509920  -3152.247987  -881.135324  -629.859730   \n",
       "4 -2730.133948 -1287.224308  -3053.985553  -869.697883  -637.306360   \n",
       "\n",
       "   K_XA_ideal  H_XA_ideal  Si*Fe_ideal  Si_XA_non_ideal  Ti_XA_non_ideal  \\\n",
       "0  -85.694115        -0.0  4934.877695    -13336.174531      -155.279705   \n",
       "1  -81.362515        -0.0  5027.881257    -13309.236991      -156.529640   \n",
       "2  -80.589429        -0.0  5080.476731    -13248.865729      -157.361945   \n",
       "3  -81.036902        -0.0  5037.764881    -13155.556933      -161.190749   \n",
       "4  -80.407242        -0.0  4928.861732    -13285.300336      -159.230738   \n",
       "\n",
       "   Al_XA_non_ideal  Mg_XA_non_ideal  Fe2_XA_non_ideal  Ca_XA_non_ideal  \\\n",
       "0     -2777.844304     -1344.647463      -3101.249502     -1007.165837   \n",
       "1     -2818.032368     -1305.740895      -3166.091330      -974.983136   \n",
       "2     -2789.891069     -1322.959449      -3213.788943      -996.510582   \n",
       "3     -2816.275878     -1340.655129      -3209.373339      -993.742167   \n",
       "4     -2811.467421     -1337.241848      -3109.330184      -980.843050   \n",
       "\n",
       "   Na_XA_non_ideal  K_XA_non_ideal  H_XA_non_ideal  Si*Fe_non_ideal  \\\n",
       "0      -620.503012      -84.422368            -0.0      4987.706982   \n",
       "1      -648.591066      -80.155052            -0.0      5081.706174   \n",
       "2      -642.976372      -79.393438            -0.0      5134.864698   \n",
       "3      -652.015499      -79.834271            -0.0      5091.695605   \n",
       "4      -659.724070      -79.213955            -0.0      4981.626616   \n",
       "\n",
       "   log_SCSS_ideal  Fe_FeNiCu_Sulf_calc  SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0        7.119926                 0.65    50.822     2.056     13.235   \n",
       "1        7.141151                 0.65    50.608     2.068     13.397   \n",
       "2        7.170605                 0.65    50.427     2.081     13.276   \n",
       "3        7.172047                 0.65    50.010     2.129     13.385   \n",
       "4        7.115330                 0.65    49.588     2.065     13.120   \n",
       "\n",
       "   FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  Na2O_Liq  K2O_Liq  P2O5_Liq  H2O_Liq  \\\n",
       "0    13.339    0.252    6.631   11.356     2.490    0.247     0.189      0.0   \n",
       "1    13.588    0.323    6.425   10.969     2.597    0.234     0.239      0.0   \n",
       "2    13.806    0.231    6.516   11.222     2.577    0.232     0.176      0.0   \n",
       "3    13.770    0.262    6.595   11.177     2.610    0.233     0.164      0.0   \n",
       "4    13.099    0.237    6.459   10.832     2.593    0.227     0.222      0.0   \n",
       "\n",
       "   Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm Sample_ID_Liq Cr2O3_Liq  Total_Liq  \\\n",
       "0        0.15         0.0         0.0           H_1      0.04   100.7540   \n",
       "1        0.15         0.0         0.0           H_4     0.004   100.5429   \n",
       "2        0.15         0.0         0.0           H_7     0.046   100.6794   \n",
       "3        0.15         0.0         0.0          H_10     0.002   100.4291   \n",
       "4        0.15         0.0         0.0          H_13     0.031    98.5715   \n",
       "\n",
       "   Sample_ID_Liq_Liq  Fe_FeNiCu_Sulf_calc  \n",
       "0                  0                 0.65  \n",
       "1                  1                 0.65  \n",
       "2                  2                 0.65  \n",
       "3                  3                 0.65  \n",
       "4                  4                 0.65  "
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Smythe_CalcSulf=ss.calculate_S2017_SCSS(df=df_out2, T_K=1400,\n",
    "P_kbar=3, Fe_FeNiCu_Sulf=0.65,\n",
    "Fe3Fet_Liq=0.15)\n",
    "\n",
    "Smythe_CalcSulf.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3eb013d9-eef0-47ea-a1de-fa739ae6ed83",
   "metadata": {},
   "source": [
    "## Third example \n",
    "- say we have 2 phases, we then identify liquid using _Liq after each column heading"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "9b94f1c7-917a-4cb4-acd1-f06f4a9abcaf",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "We have replaced all missing liquid oxides and strings with zeros. \n"
     ]
    },
    {
     "data": {
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Sample_ID</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>MgO_Ol</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>FeO_Ol</th>\n",
       "      <th>Al2O3_Ol</th>\n",
       "      <th>CaO_Ol</th>\n",
       "      <th>MnO_Ol</th>\n",
       "      <th>NiO_Ol</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>50.822</td>\n",
       "      <td>2.056</td>\n",
       "      <td>13.235</td>\n",
       "      <td>13.339</td>\n",
       "      <td>0.252</td>\n",
       "      <td>6.631</td>\n",
       "      <td>11.356</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.247</td>\n",
       "      <td>0.189</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_1</td>\n",
       "      <td>0.04</td>\n",
       "      <td>40.67610</td>\n",
       "      <td>39.50335</td>\n",
       "      <td>19.94265</td>\n",
       "      <td>0.02705</td>\n",
       "      <td>0.24615</td>\n",
       "      <td>0.29030</td>\n",
       "      <td>0.19135</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>50.608</td>\n",
       "      <td>2.068</td>\n",
       "      <td>13.397</td>\n",
       "      <td>13.588</td>\n",
       "      <td>0.323</td>\n",
       "      <td>6.425</td>\n",
       "      <td>10.969</td>\n",
       "      <td>2.597</td>\n",
       "      <td>0.234</td>\n",
       "      <td>0.239</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_4</td>\n",
       "      <td>0.004</td>\n",
       "      <td>40.16410</td>\n",
       "      <td>39.26485</td>\n",
       "      <td>21.20375</td>\n",
       "      <td>0.02400</td>\n",
       "      <td>0.23895</td>\n",
       "      <td>0.29335</td>\n",
       "      <td>0.18700</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>50.427</td>\n",
       "      <td>2.081</td>\n",
       "      <td>13.276</td>\n",
       "      <td>13.806</td>\n",
       "      <td>0.231</td>\n",
       "      <td>6.516</td>\n",
       "      <td>11.222</td>\n",
       "      <td>2.577</td>\n",
       "      <td>0.232</td>\n",
       "      <td>0.176</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_7</td>\n",
       "      <td>0.046</td>\n",
       "      <td>41.77670</td>\n",
       "      <td>39.36000</td>\n",
       "      <td>18.14420</td>\n",
       "      <td>0.03220</td>\n",
       "      <td>0.23040</td>\n",
       "      <td>0.25460</td>\n",
       "      <td>0.24260</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>50.010</td>\n",
       "      <td>2.129</td>\n",
       "      <td>13.385</td>\n",
       "      <td>13.770</td>\n",
       "      <td>0.262</td>\n",
       "      <td>6.595</td>\n",
       "      <td>11.177</td>\n",
       "      <td>2.610</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.164</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_10</td>\n",
       "      <td>0.002</td>\n",
       "      <td>41.93930</td>\n",
       "      <td>39.27305</td>\n",
       "      <td>18.17150</td>\n",
       "      <td>0.03355</td>\n",
       "      <td>0.22475</td>\n",
       "      <td>0.26455</td>\n",
       "      <td>0.24030</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>49.588</td>\n",
       "      <td>2.065</td>\n",
       "      <td>13.120</td>\n",
       "      <td>13.099</td>\n",
       "      <td>0.237</td>\n",
       "      <td>6.459</td>\n",
       "      <td>10.832</td>\n",
       "      <td>2.593</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.222</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_13</td>\n",
       "      <td>0.031</td>\n",
       "      <td>40.54345</td>\n",
       "      <td>39.10665</td>\n",
       "      <td>19.30270</td>\n",
       "      <td>0.02980</td>\n",
       "      <td>0.25095</td>\n",
       "      <td>0.27350</td>\n",
       "      <td>0.18230</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0    50.822     2.056     13.235    13.339    0.252    6.631   11.356   \n",
       "1    50.608     2.068     13.397    13.588    0.323    6.425   10.969   \n",
       "2    50.427     2.081     13.276    13.806    0.231    6.516   11.222   \n",
       "3    50.010     2.129     13.385    13.770    0.262    6.595   11.177   \n",
       "4    49.588     2.065     13.120    13.099    0.237    6.459   10.832   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  P2O5_Liq  H2O_Liq  Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm  \\\n",
       "0     2.490    0.247     0.189      0.0         0.0         0.0         0.0   \n",
       "1     2.597    0.234     0.239      0.0         0.0         0.0         0.0   \n",
       "2     2.577    0.232     0.176      0.0         0.0         0.0         0.0   \n",
       "3     2.610    0.233     0.164      0.0         0.0         0.0         0.0   \n",
       "4     2.593    0.227     0.222      0.0         0.0         0.0         0.0   \n",
       "\n",
       "  Sample_ID Cr2O3_Liq    MgO_Ol   SiO2_Ol    FeO_Ol  Al2O3_Ol   CaO_Ol  \\\n",
       "0       H_1      0.04  40.67610  39.50335  19.94265   0.02705  0.24615   \n",
       "1       H_4     0.004  40.16410  39.26485  21.20375   0.02400  0.23895   \n",
       "2       H_7     0.046  41.77670  39.36000  18.14420   0.03220  0.23040   \n",
       "3      H_10     0.002  41.93930  39.27305  18.17150   0.03355  0.22475   \n",
       "4      H_13     0.031  40.54345  39.10665  19.30270   0.02980  0.25095   \n",
       "\n",
       "    MnO_Ol   NiO_Ol  Sample_ID_Liq  \n",
       "0  0.29030  0.19135              0  \n",
       "1  0.29335  0.18700              1  \n",
       "2  0.25460  0.24260              2  \n",
       "3  0.26455  0.24030              3  \n",
       "4  0.27350  0.18230              4  "
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_out3=ss.import_data('Glass_input_example.xlsx', sheet_name='Glass_Ol_input')\n",
    "df_out3.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "8e59bc7b-c6f2-4c33-ba98-61fcae2a5d48",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Using inputted Fe_FeNiCu_Sulf ratio for calculations.\n",
      "no non ideal SCSS as no Cu/CuFeNiCu\n"
     ]
    },
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017</th>\n",
       "      <th>SCSS2_ppm_ideal_Smythe2017_1sigma</th>\n",
       "      <th>T_Input_K</th>\n",
       "      <th>P_Input_kbar</th>\n",
       "      <th>Fe_FeNiCu_Sulf</th>\n",
       "      <th>Fe3Fet_Liq_input</th>\n",
       "      <th>Si_wt_atom</th>\n",
       "      <th>Ti_wt_atom</th>\n",
       "      <th>Al_wt_atom</th>\n",
       "      <th>Mg_wt_atom</th>\n",
       "      <th>Mn_wt_atom</th>\n",
       "      <th>Fe2_wt_atom</th>\n",
       "      <th>Fe3_wt_atom</th>\n",
       "      <th>Ca_wt_atom</th>\n",
       "      <th>Na_wt_atom</th>\n",
       "      <th>K_wt_atom</th>\n",
       "      <th>P_wt_atom</th>\n",
       "      <th>H_wt_atom</th>\n",
       "      <th>Si_XA_ideal</th>\n",
       "      <th>Ti_XA_ideal</th>\n",
       "      <th>Al_XA_ideal</th>\n",
       "      <th>Mg_XA_ideal</th>\n",
       "      <th>Fe2_XA_ideal</th>\n",
       "      <th>Ca_XA_ideal</th>\n",
       "      <th>Na_XA_ideal</th>\n",
       "      <th>K_XA_ideal</th>\n",
       "      <th>H_XA_ideal</th>\n",
       "      <th>Si*Fe_ideal</th>\n",
       "      <th>Si_XA_non_ideal</th>\n",
       "      <th>Ti_XA_non_ideal</th>\n",
       "      <th>Al_XA_non_ideal</th>\n",
       "      <th>Mg_XA_non_ideal</th>\n",
       "      <th>Fe2_XA_non_ideal</th>\n",
       "      <th>Ca_XA_non_ideal</th>\n",
       "      <th>Na_XA_non_ideal</th>\n",
       "      <th>K_XA_non_ideal</th>\n",
       "      <th>H_XA_non_ideal</th>\n",
       "      <th>Si*Fe_non_ideal</th>\n",
       "      <th>log_SCSS_ideal</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Ni_Liq_ppm</th>\n",
       "      <th>Cu_Liq_ppm</th>\n",
       "      <th>Sample_ID</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>MgO_Ol</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>FeO_Ol</th>\n",
       "      <th>Al2O3_Ol</th>\n",
       "      <th>CaO_Ol</th>\n",
       "      <th>MnO_Ol</th>\n",
       "      <th>NiO_Ol</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>Fe_FeNiCu_Sulf_calc</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1236.358668</td>\n",
       "      <td>337.735819</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.476353</td>\n",
       "      <td>0.014492</td>\n",
       "      <td>0.146203</td>\n",
       "      <td>0.092655</td>\n",
       "      <td>0.002001</td>\n",
       "      <td>0.088873</td>\n",
       "      <td>0.015680</td>\n",
       "      <td>0.114041</td>\n",
       "      <td>0.045250</td>\n",
       "      <td>0.002953</td>\n",
       "      <td>0.001500</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13128.776773</td>\n",
       "      <td>-162.605276</td>\n",
       "      <td>-2697.483521</td>\n",
       "      <td>-1294.352927</td>\n",
       "      <td>-3046.048704</td>\n",
       "      <td>-893.037878</td>\n",
       "      <td>-599.418051</td>\n",
       "      <td>-85.694115</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4934.877695</td>\n",
       "      <td>-13336.174531</td>\n",
       "      <td>-155.279705</td>\n",
       "      <td>-2777.844304</td>\n",
       "      <td>-1344.647463</td>\n",
       "      <td>-3101.249502</td>\n",
       "      <td>-1007.165837</td>\n",
       "      <td>-620.503012</td>\n",
       "      <td>-84.422368</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4987.706982</td>\n",
       "      <td>7.119926</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.822</td>\n",
       "      <td>2.056</td>\n",
       "      <td>13.235</td>\n",
       "      <td>13.339</td>\n",
       "      <td>0.252</td>\n",
       "      <td>6.631</td>\n",
       "      <td>11.356</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.247</td>\n",
       "      <td>0.189</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_1</td>\n",
       "      <td>0.04</td>\n",
       "      <td>40.67610</td>\n",
       "      <td>39.50335</td>\n",
       "      <td>19.94265</td>\n",
       "      <td>0.02705</td>\n",
       "      <td>0.24615</td>\n",
       "      <td>0.29030</td>\n",
       "      <td>0.19135</td>\n",
       "      <td>0</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1262.881353</td>\n",
       "      <td>344.981015</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.475390</td>\n",
       "      <td>0.014608</td>\n",
       "      <td>0.148318</td>\n",
       "      <td>0.089974</td>\n",
       "      <td>0.002570</td>\n",
       "      <td>0.090731</td>\n",
       "      <td>0.016008</td>\n",
       "      <td>0.110397</td>\n",
       "      <td>0.047299</td>\n",
       "      <td>0.002804</td>\n",
       "      <td>0.001901</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13102.258153</td>\n",
       "      <td>-163.914179</td>\n",
       "      <td>-2736.508977</td>\n",
       "      <td>-1256.901601</td>\n",
       "      <td>-3109.736377</td>\n",
       "      <td>-864.501991</td>\n",
       "      <td>-626.551660</td>\n",
       "      <td>-81.362515</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5027.881257</td>\n",
       "      <td>-13309.236991</td>\n",
       "      <td>-156.529640</td>\n",
       "      <td>-2818.032368</td>\n",
       "      <td>-1305.740895</td>\n",
       "      <td>-3166.091330</td>\n",
       "      <td>-974.983136</td>\n",
       "      <td>-648.591066</td>\n",
       "      <td>-80.155052</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5081.706174</td>\n",
       "      <td>7.141151</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.608</td>\n",
       "      <td>2.068</td>\n",
       "      <td>13.397</td>\n",
       "      <td>13.588</td>\n",
       "      <td>0.323</td>\n",
       "      <td>6.425</td>\n",
       "      <td>10.969</td>\n",
       "      <td>2.597</td>\n",
       "      <td>0.234</td>\n",
       "      <td>0.239</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_4</td>\n",
       "      <td>0.004</td>\n",
       "      <td>40.16410</td>\n",
       "      <td>39.26485</td>\n",
       "      <td>21.20375</td>\n",
       "      <td>0.02400</td>\n",
       "      <td>0.23895</td>\n",
       "      <td>0.29335</td>\n",
       "      <td>0.18700</td>\n",
       "      <td>1</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1300.631292</td>\n",
       "      <td>355.293158</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.473234</td>\n",
       "      <td>0.014686</td>\n",
       "      <td>0.146837</td>\n",
       "      <td>0.091160</td>\n",
       "      <td>0.001836</td>\n",
       "      <td>0.092098</td>\n",
       "      <td>0.016249</td>\n",
       "      <td>0.112834</td>\n",
       "      <td>0.046889</td>\n",
       "      <td>0.002778</td>\n",
       "      <td>0.001398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13042.825755</td>\n",
       "      <td>-164.785749</td>\n",
       "      <td>-2709.181782</td>\n",
       "      <td>-1273.476121</td>\n",
       "      <td>-3156.584995</td>\n",
       "      <td>-883.590034</td>\n",
       "      <td>-621.127756</td>\n",
       "      <td>-80.589429</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5080.476731</td>\n",
       "      <td>-13248.865729</td>\n",
       "      <td>-157.361945</td>\n",
       "      <td>-2789.891069</td>\n",
       "      <td>-1322.959449</td>\n",
       "      <td>-3213.788943</td>\n",
       "      <td>-996.510582</td>\n",
       "      <td>-642.976372</td>\n",
       "      <td>-79.393438</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5134.864698</td>\n",
       "      <td>7.170605</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.427</td>\n",
       "      <td>2.081</td>\n",
       "      <td>13.276</td>\n",
       "      <td>13.806</td>\n",
       "      <td>0.231</td>\n",
       "      <td>6.516</td>\n",
       "      <td>11.222</td>\n",
       "      <td>2.577</td>\n",
       "      <td>0.232</td>\n",
       "      <td>0.176</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_7</td>\n",
       "      <td>0.046</td>\n",
       "      <td>41.77670</td>\n",
       "      <td>39.36000</td>\n",
       "      <td>18.14420</td>\n",
       "      <td>0.03220</td>\n",
       "      <td>0.23040</td>\n",
       "      <td>0.25460</td>\n",
       "      <td>0.24260</td>\n",
       "      <td>2</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1302.507628</td>\n",
       "      <td>355.805716</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.469901</td>\n",
       "      <td>0.015043</td>\n",
       "      <td>0.148225</td>\n",
       "      <td>0.092379</td>\n",
       "      <td>0.002085</td>\n",
       "      <td>0.091972</td>\n",
       "      <td>0.016227</td>\n",
       "      <td>0.112521</td>\n",
       "      <td>0.047548</td>\n",
       "      <td>0.002793</td>\n",
       "      <td>0.001305</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-12950.968052</td>\n",
       "      <td>-168.795183</td>\n",
       "      <td>-2734.803301</td>\n",
       "      <td>-1290.509920</td>\n",
       "      <td>-3152.247987</td>\n",
       "      <td>-881.135324</td>\n",
       "      <td>-629.859730</td>\n",
       "      <td>-81.036902</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5037.764881</td>\n",
       "      <td>-13155.556933</td>\n",
       "      <td>-161.190749</td>\n",
       "      <td>-2816.275878</td>\n",
       "      <td>-1340.655129</td>\n",
       "      <td>-3209.373339</td>\n",
       "      <td>-993.742167</td>\n",
       "      <td>-652.015499</td>\n",
       "      <td>-79.834271</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>5091.695605</td>\n",
       "      <td>7.172047</td>\n",
       "      <td>0.65</td>\n",
       "      <td>50.010</td>\n",
       "      <td>2.129</td>\n",
       "      <td>13.385</td>\n",
       "      <td>13.770</td>\n",
       "      <td>0.262</td>\n",
       "      <td>6.595</td>\n",
       "      <td>11.177</td>\n",
       "      <td>2.610</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.164</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_10</td>\n",
       "      <td>0.002</td>\n",
       "      <td>41.93930</td>\n",
       "      <td>39.27305</td>\n",
       "      <td>18.17150</td>\n",
       "      <td>0.03355</td>\n",
       "      <td>0.22475</td>\n",
       "      <td>0.26455</td>\n",
       "      <td>0.24030</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1230.690111</td>\n",
       "      <td>336.187341</td>\n",
       "      <td>1400</td>\n",
       "      <td>3</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.474535</td>\n",
       "      <td>0.014861</td>\n",
       "      <td>0.147972</td>\n",
       "      <td>0.092144</td>\n",
       "      <td>0.001921</td>\n",
       "      <td>0.089105</td>\n",
       "      <td>0.015721</td>\n",
       "      <td>0.111060</td>\n",
       "      <td>0.048110</td>\n",
       "      <td>0.002771</td>\n",
       "      <td>0.001799</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-13078.693749</td>\n",
       "      <td>-166.742706</td>\n",
       "      <td>-2730.133948</td>\n",
       "      <td>-1287.224308</td>\n",
       "      <td>-3053.985553</td>\n",
       "      <td>-869.697883</td>\n",
       "      <td>-637.306360</td>\n",
       "      <td>-80.407242</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4928.861732</td>\n",
       "      <td>-13285.300336</td>\n",
       "      <td>-159.230738</td>\n",
       "      <td>-2811.467421</td>\n",
       "      <td>-1337.241848</td>\n",
       "      <td>-3109.330184</td>\n",
       "      <td>-980.843050</td>\n",
       "      <td>-659.724070</td>\n",
       "      <td>-79.213955</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>4981.626616</td>\n",
       "      <td>7.115330</td>\n",
       "      <td>0.65</td>\n",
       "      <td>49.588</td>\n",
       "      <td>2.065</td>\n",
       "      <td>13.120</td>\n",
       "      <td>13.099</td>\n",
       "      <td>0.237</td>\n",
       "      <td>6.459</td>\n",
       "      <td>10.832</td>\n",
       "      <td>2.593</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.222</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>H_13</td>\n",
       "      <td>0.031</td>\n",
       "      <td>40.54345</td>\n",
       "      <td>39.10665</td>\n",
       "      <td>19.30270</td>\n",
       "      <td>0.02980</td>\n",
       "      <td>0.25095</td>\n",
       "      <td>0.27350</td>\n",
       "      <td>0.18230</td>\n",
       "      <td>4</td>\n",
       "      <td>0.65</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SCSS2_ppm_ideal_Smythe2017  SCSS2_ppm_ideal_Smythe2017_1sigma  T_Input_K  \\\n",
       "0                 1236.358668                         337.735819       1400   \n",
       "1                 1262.881353                         344.981015       1400   \n",
       "2                 1300.631292                         355.293158       1400   \n",
       "3                 1302.507628                         355.805716       1400   \n",
       "4                 1230.690111                         336.187341       1400   \n",
       "\n",
       "   P_Input_kbar  Fe_FeNiCu_Sulf  Fe3Fet_Liq_input  Si_wt_atom  Ti_wt_atom  \\\n",
       "0             3            0.65              0.15    0.476353    0.014492   \n",
       "1             3            0.65              0.15    0.475390    0.014608   \n",
       "2             3            0.65              0.15    0.473234    0.014686   \n",
       "3             3            0.65              0.15    0.469901    0.015043   \n",
       "4             3            0.65              0.15    0.474535    0.014861   \n",
       "\n",
       "   Al_wt_atom  Mg_wt_atom  Mn_wt_atom  Fe2_wt_atom  Fe3_wt_atom  Ca_wt_atom  \\\n",
       "0    0.146203    0.092655    0.002001     0.088873     0.015680    0.114041   \n",
       "1    0.148318    0.089974    0.002570     0.090731     0.016008    0.110397   \n",
       "2    0.146837    0.091160    0.001836     0.092098     0.016249    0.112834   \n",
       "3    0.148225    0.092379    0.002085     0.091972     0.016227    0.112521   \n",
       "4    0.147972    0.092144    0.001921     0.089105     0.015721    0.111060   \n",
       "\n",
       "   Na_wt_atom  K_wt_atom  P_wt_atom  H_wt_atom   Si_XA_ideal  Ti_XA_ideal  \\\n",
       "0    0.045250   0.002953   0.001500        0.0 -13128.776773  -162.605276   \n",
       "1    0.047299   0.002804   0.001901        0.0 -13102.258153  -163.914179   \n",
       "2    0.046889   0.002778   0.001398        0.0 -13042.825755  -164.785749   \n",
       "3    0.047548   0.002793   0.001305        0.0 -12950.968052  -168.795183   \n",
       "4    0.048110   0.002771   0.001799        0.0 -13078.693749  -166.742706   \n",
       "\n",
       "   Al_XA_ideal  Mg_XA_ideal  Fe2_XA_ideal  Ca_XA_ideal  Na_XA_ideal  \\\n",
       "0 -2697.483521 -1294.352927  -3046.048704  -893.037878  -599.418051   \n",
       "1 -2736.508977 -1256.901601  -3109.736377  -864.501991  -626.551660   \n",
       "2 -2709.181782 -1273.476121  -3156.584995  -883.590034  -621.127756   \n",
       "3 -2734.803301 -1290.509920  -3152.247987  -881.135324  -629.859730   \n",
       "4 -2730.133948 -1287.224308  -3053.985553  -869.697883  -637.306360   \n",
       "\n",
       "   K_XA_ideal  H_XA_ideal  Si*Fe_ideal  Si_XA_non_ideal  Ti_XA_non_ideal  \\\n",
       "0  -85.694115        -0.0  4934.877695    -13336.174531      -155.279705   \n",
       "1  -81.362515        -0.0  5027.881257    -13309.236991      -156.529640   \n",
       "2  -80.589429        -0.0  5080.476731    -13248.865729      -157.361945   \n",
       "3  -81.036902        -0.0  5037.764881    -13155.556933      -161.190749   \n",
       "4  -80.407242        -0.0  4928.861732    -13285.300336      -159.230738   \n",
       "\n",
       "   Al_XA_non_ideal  Mg_XA_non_ideal  Fe2_XA_non_ideal  Ca_XA_non_ideal  \\\n",
       "0     -2777.844304     -1344.647463      -3101.249502     -1007.165837   \n",
       "1     -2818.032368     -1305.740895      -3166.091330      -974.983136   \n",
       "2     -2789.891069     -1322.959449      -3213.788943      -996.510582   \n",
       "3     -2816.275878     -1340.655129      -3209.373339      -993.742167   \n",
       "4     -2811.467421     -1337.241848      -3109.330184      -980.843050   \n",
       "\n",
       "   Na_XA_non_ideal  K_XA_non_ideal  H_XA_non_ideal  Si*Fe_non_ideal  \\\n",
       "0      -620.503012      -84.422368            -0.0      4987.706982   \n",
       "1      -648.591066      -80.155052            -0.0      5081.706174   \n",
       "2      -642.976372      -79.393438            -0.0      5134.864698   \n",
       "3      -652.015499      -79.834271            -0.0      5091.695605   \n",
       "4      -659.724070      -79.213955            -0.0      4981.626616   \n",
       "\n",
       "   log_SCSS_ideal  Fe_FeNiCu_Sulf_calc  SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0        7.119926                 0.65    50.822     2.056     13.235   \n",
       "1        7.141151                 0.65    50.608     2.068     13.397   \n",
       "2        7.170605                 0.65    50.427     2.081     13.276   \n",
       "3        7.172047                 0.65    50.010     2.129     13.385   \n",
       "4        7.115330                 0.65    49.588     2.065     13.120   \n",
       "\n",
       "   FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  Na2O_Liq  K2O_Liq  P2O5_Liq  H2O_Liq  \\\n",
       "0    13.339    0.252    6.631   11.356     2.490    0.247     0.189      0.0   \n",
       "1    13.588    0.323    6.425   10.969     2.597    0.234     0.239      0.0   \n",
       "2    13.806    0.231    6.516   11.222     2.577    0.232     0.176      0.0   \n",
       "3    13.770    0.262    6.595   11.177     2.610    0.233     0.164      0.0   \n",
       "4    13.099    0.237    6.459   10.832     2.593    0.227     0.222      0.0   \n",
       "\n",
       "   Fe3Fet_Liq  Ni_Liq_ppm  Cu_Liq_ppm Sample_ID Cr2O3_Liq    MgO_Ol   SiO2_Ol  \\\n",
       "0        0.15         0.0         0.0       H_1      0.04  40.67610  39.50335   \n",
       "1        0.15         0.0         0.0       H_4     0.004  40.16410  39.26485   \n",
       "2        0.15         0.0         0.0       H_7     0.046  41.77670  39.36000   \n",
       "3        0.15         0.0         0.0      H_10     0.002  41.93930  39.27305   \n",
       "4        0.15         0.0         0.0      H_13     0.031  40.54345  39.10665   \n",
       "\n",
       "     FeO_Ol  Al2O3_Ol   CaO_Ol   MnO_Ol   NiO_Ol  Sample_ID_Liq  \\\n",
       "0  19.94265   0.02705  0.24615  0.29030  0.19135              0   \n",
       "1  21.20375   0.02400  0.23895  0.29335  0.18700              1   \n",
       "2  18.14420   0.03220  0.23040  0.25460  0.24260              2   \n",
       "3  18.17150   0.03355  0.22475  0.26455  0.24030              3   \n",
       "4  19.30270   0.02980  0.25095  0.27350  0.18230              4   \n",
       "\n",
       "   Fe_FeNiCu_Sulf_calc  \n",
       "0                 0.65  \n",
       "1                 0.65  \n",
       "2                 0.65  \n",
       "3                 0.65  \n",
       "4                 0.65  "
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Smythe_CalcSulf=ss.calculate_S2017_SCSS(df=df_out3, T_K=1400,\n",
    "P_kbar=3, Fe_FeNiCu_Sulf=0.65,\n",
    "Fe3Fet_Liq=0.15)\n",
    "\n",
    "Smythe_CalcSulf.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "276f4f9c-e142-48ba-b2d9-7384f0508dc3",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "cbe68ae4-2fcf-4a41-95d7-b7bf2e8be5a6",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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