{
 "cells": [
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# CHOMPI calculations\n",
    "- This notebook shows how to perform CHOMPI calculations following Blundy (2022)- JPET\n",
    "- Specifically, this method calculates P, T and XH2O for samples saturated in CHOMPI - Cpx, Hornblende, Opx, Ilmenite-Magnetite, and Plagioclase\n",
    "- It also includes a test of how likely it is the liquid was actually CHOMPI saturated\n",
    "- Here, we show how to perform calculations using the Cascade liquids from the Blundy paper. \n"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### If you havent already, import or upgrade Thermobar. Only in v1.0.25 onwards\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "#!pip install --upgrade Thermobar"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt\n",
    "import Thermobar as pt\n",
    "pt.__version__\n",
    "pd.set_option('display.max_columns', None)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Load in the data, dont worry about normalizing, the code will do it for you!\n",
    "out=pt.import_excel('Cascade_Liqs.xlsx', sheet_name='Sheet1')\n",
    "Liq=out['Liqs']\n",
    "all=out['my_input']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>final_assessment</th>\n",
       "      <th>SSR</th>\n",
       "      <th>In Cali Range?</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>T_K_residual</th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>XH2O_mol_calc</th>\n",
       "      <th>XCO2XH2O</th>\n",
       "      <th>SiO2_calc</th>\n",
       "      <th>TiO2_calc</th>\n",
       "      <th>Al2O3_calc</th>\n",
       "      <th>FeOt_calc</th>\n",
       "      <th>MgO_calc</th>\n",
       "      <th>CaO_calc</th>\n",
       "      <th>Na2O_calc</th>\n",
       "      <th>K2O_calc</th>\n",
       "      <th>CHOMPI (SSI&lt;6?)</th>\n",
       "      <th>Pass_Cali_test_SiO2?</th>\n",
       "      <th>Pass_Cali_test_Al2O3?</th>\n",
       "      <th>Pass_Cali_test_MgO?</th>\n",
       "      <th>Pass_Cali_test_Na2O?</th>\n",
       "      <th>Pass_Cali_test_K2O?</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>NiO_Liq</th>\n",
       "      <th>CoO_Liq</th>\n",
       "      <th>CO2_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.890216</td>\n",
       "      <td>True</td>\n",
       "      <td>1173.709528</td>\n",
       "      <td>100.559528</td>\n",
       "      <td>3.504459</td>\n",
       "      <td>0.725600</td>\n",
       "      <td>0.378169</td>\n",
       "      <td>69.893687</td>\n",
       "      <td>0.401833</td>\n",
       "      <td>16.037467</td>\n",
       "      <td>2.756033</td>\n",
       "      <td>0.959862</td>\n",
       "      <td>3.431091</td>\n",
       "      <td>3.841899</td>\n",
       "      <td>2.678127</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>69.299930</td>\n",
       "      <td>0.379375</td>\n",
       "      <td>15.675434</td>\n",
       "      <td>2.805987</td>\n",
       "      <td>1.408777</td>\n",
       "      <td>3.599436</td>\n",
       "      <td>4.258715</td>\n",
       "      <td>2.572347</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>14.786599</td>\n",
       "      <td>True</td>\n",
       "      <td>1276.842769</td>\n",
       "      <td>3.692769</td>\n",
       "      <td>4.881374</td>\n",
       "      <td>0.539418</td>\n",
       "      <td>0.853850</td>\n",
       "      <td>59.635015</td>\n",
       "      <td>0.940393</td>\n",
       "      <td>19.167929</td>\n",
       "      <td>4.871097</td>\n",
       "      <td>2.992865</td>\n",
       "      <td>5.856037</td>\n",
       "      <td>4.394051</td>\n",
       "      <td>2.142614</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>62.700096</td>\n",
       "      <td>0.598123</td>\n",
       "      <td>17.082901</td>\n",
       "      <td>4.360429</td>\n",
       "      <td>3.670163</td>\n",
       "      <td>6.234633</td>\n",
       "      <td>4.140009</td>\n",
       "      <td>1.213647</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>1.483696</td>\n",
       "      <td>True</td>\n",
       "      <td>1121.009366</td>\n",
       "      <td>-12.140634</td>\n",
       "      <td>2.267972</td>\n",
       "      <td>0.732973</td>\n",
       "      <td>0.364307</td>\n",
       "      <td>72.840975</td>\n",
       "      <td>0.262233</td>\n",
       "      <td>14.364388</td>\n",
       "      <td>2.023597</td>\n",
       "      <td>0.252214</td>\n",
       "      <td>1.611477</td>\n",
       "      <td>4.526237</td>\n",
       "      <td>4.118879</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.812642</td>\n",
       "      <td>0.284803</td>\n",
       "      <td>13.799921</td>\n",
       "      <td>1.924439</td>\n",
       "      <td>0.362842</td>\n",
       "      <td>1.399290</td>\n",
       "      <td>4.134659</td>\n",
       "      <td>4.281403</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>8.305913</td>\n",
       "      <td>True</td>\n",
       "      <td>1289.833057</td>\n",
       "      <td>66.683057</td>\n",
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       "      <td>0.407235</td>\n",
       "      <td>1.455582</td>\n",
       "      <td>57.456685</td>\n",
       "      <td>1.030918</td>\n",
       "      <td>19.591490</td>\n",
       "      <td>5.720371</td>\n",
       "      <td>3.308518</td>\n",
       "      <td>6.313887</td>\n",
       "      <td>4.546906</td>\n",
       "      <td>2.031226</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>59.888020</td>\n",
       "      <td>0.778866</td>\n",
       "      <td>18.175961</td>\n",
       "      <td>5.804112</td>\n",
       "      <td>3.697594</td>\n",
       "      <td>6.364292</td>\n",
       "      <td>4.139059</td>\n",
       "      <td>1.152095</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.799768</td>\n",
       "      <td>True</td>\n",
       "      <td>1110.734404</td>\n",
       "      <td>-12.415596</td>\n",
       "      <td>1.259607</td>\n",
       "      <td>0.814489</td>\n",
       "      <td>0.227763</td>\n",
       "      <td>72.458598</td>\n",
       "      <td>0.246746</td>\n",
       "      <td>14.493137</td>\n",
       "      <td>2.238104</td>\n",
       "      <td>0.226659</td>\n",
       "      <td>1.587819</td>\n",
       "      <td>5.066988</td>\n",
       "      <td>3.681950</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.034776</td>\n",
       "      <td>0.234337</td>\n",
       "      <td>14.569193</td>\n",
       "      <td>2.082972</td>\n",
       "      <td>0.196227</td>\n",
       "      <td>0.948193</td>\n",
       "      <td>4.900449</td>\n",
       "      <td>4.033852</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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      ],
      "text/plain": [
       "      final_assessment        SSR  In Cali Range?     T_K_calc  T_K_residual  \\\n",
       "0      Strong_positive   0.890216            True  1173.709528    100.559528   \n",
       "1  Permissive_positive  14.786599            True  1276.842769      3.692769   \n",
       "2      Strong_positive   1.483696            True  1121.009366    -12.140634   \n",
       "3  Permissive_positive   8.305913            True  1289.833057     66.683057   \n",
       "4      Strong_positive   0.799768            True  1110.734404    -12.415596   \n",
       "\n",
       "   P_kbar_calc  XH2O_mol_calc  XCO2XH2O  SiO2_calc  TiO2_calc  Al2O3_calc  \\\n",
       "0     3.504459       0.725600  0.378169  69.893687   0.401833   16.037467   \n",
       "1     4.881374       0.539418  0.853850  59.635015   0.940393   19.167929   \n",
       "2     2.267972       0.732973  0.364307  72.840975   0.262233   14.364388   \n",
       "3     5.757290       0.407235  1.455582  57.456685   1.030918   19.591490   \n",
       "4     1.259607       0.814489  0.227763  72.458598   0.246746   14.493137   \n",
       "\n",
       "   FeOt_calc  MgO_calc  CaO_calc  Na2O_calc  K2O_calc CHOMPI (SSI<6?)  \\\n",
       "0   2.756033  0.959862  3.431091   3.841899  2.678127            True   \n",
       "1   4.871097  2.992865  5.856037   4.394051  2.142614            True   \n",
       "2   2.023597  0.252214  1.611477   4.526237  4.118879            True   \n",
       "3   5.720371  3.308518  6.313887   4.546906  2.031226            True   \n",
       "4   2.238104  0.226659  1.587819   5.066988  3.681950            True   \n",
       "\n",
       "   Pass_Cali_test_SiO2?  Pass_Cali_test_Al2O3?  Pass_Cali_test_MgO?  \\\n",
       "0                  True                   True                 True   \n",
       "1                  True                   True                 True   \n",
       "2                  True                   True                 True   \n",
       "3                  True                   True                 True   \n",
       "4                  True                   True                 True   \n",
       "\n",
       "   Pass_Cali_test_Na2O?  Pass_Cali_test_K2O?   SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0                  True                 True  69.299930  0.379375  15.675434   \n",
       "1                  True                 True  62.700096  0.598123  17.082901   \n",
       "2                  True                 True  73.812642  0.284803  13.799921   \n",
       "3                  True                 True  59.888020  0.778866  18.175961   \n",
       "4                  True                 True  73.034776  0.234337  14.569193   \n",
       "\n",
       "   FeOt_Liq   MgO_Liq   CaO_Liq  Na2O_Liq   K2O_Liq  Fe3Fet_Liq  \\\n",
       "0  2.805987  1.408777  3.599436  4.258715  2.572347         0.0   \n",
       "1  4.360429  3.670163  6.234633  4.140009  1.213647         0.0   \n",
       "2  1.924439  0.362842  1.399290  4.134659  4.281403         0.0   \n",
       "3  5.804112  3.697594  6.364292  4.139059  1.152095         0.0   \n",
       "4  2.082972  0.196227  0.948193  4.900449  4.033852         0.0   \n",
       "\n",
       "   Sample_ID_Liq  NiO_Liq  CoO_Liq  CO2_Liq  H2O_Liq  \n",
       "0              0      0.0      0.0      0.0      0.0  \n",
       "1              1      0.0      0.0      0.0      0.0  \n",
       "2              2      0.0      0.0      0.0      0.0  \n",
       "3              3      0.0      0.0      0.0      0.0  \n",
       "4              4      0.0      0.0      0.0      0.0  "
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_out=pt.calculate_CHOMPI(liq_comps=Liq,  deltaNNO=all['∆NNO (log units)'],\n",
    "                            T_K_guess=all['T erupt (°C)']+273.15, N_rep=100)\n",
    "df_out.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
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       "      <th></th>\n",
       "      <th>final_assessment</th>\n",
       "      <th>SSR</th>\n",
       "      <th>In Cali Range?</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>T_K_residual</th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>XH2O_mol_calc</th>\n",
       "      <th>XCO2XH2O</th>\n",
       "      <th>SiO2_calc</th>\n",
       "      <th>TiO2_calc</th>\n",
       "      <th>Al2O3_calc</th>\n",
       "      <th>FeOt_calc</th>\n",
       "      <th>MgO_calc</th>\n",
       "      <th>CaO_calc</th>\n",
       "      <th>Na2O_calc</th>\n",
       "      <th>K2O_calc</th>\n",
       "      <th>CHOMPI (SSI&lt;6?)</th>\n",
       "      <th>Pass_Cali_test_SiO2?</th>\n",
       "      <th>Pass_Cali_test_Al2O3?</th>\n",
       "      <th>Pass_Cali_test_MgO?</th>\n",
       "      <th>Pass_Cali_test_Na2O?</th>\n",
       "      <th>Pass_Cali_test_K2O?</th>\n",
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       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>NiO_Liq</th>\n",
       "      <th>CoO_Liq</th>\n",
       "      <th>CO2_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
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       "  <tbody>\n",
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       "      <th>0</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.890216</td>\n",
       "      <td>True</td>\n",
       "      <td>1173.709528</td>\n",
       "      <td>-299.440472</td>\n",
       "      <td>3.504459</td>\n",
       "      <td>0.725600</td>\n",
       "      <td>0.378169</td>\n",
       "      <td>69.893687</td>\n",
       "      <td>0.401833</td>\n",
       "      <td>16.037467</td>\n",
       "      <td>2.756033</td>\n",
       "      <td>0.959862</td>\n",
       "      <td>3.431091</td>\n",
       "      <td>3.841899</td>\n",
       "      <td>2.678127</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>69.299930</td>\n",
       "      <td>0.379375</td>\n",
       "      <td>15.675434</td>\n",
       "      <td>2.805987</td>\n",
       "      <td>1.408777</td>\n",
       "      <td>3.599436</td>\n",
       "      <td>4.258715</td>\n",
       "      <td>2.572347</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>14.786599</td>\n",
       "      <td>True</td>\n",
       "      <td>1276.842769</td>\n",
       "      <td>-196.307231</td>\n",
       "      <td>4.881374</td>\n",
       "      <td>0.539418</td>\n",
       "      <td>0.853850</td>\n",
       "      <td>59.635015</td>\n",
       "      <td>0.940393</td>\n",
       "      <td>19.167929</td>\n",
       "      <td>4.871097</td>\n",
       "      <td>2.992865</td>\n",
       "      <td>5.856037</td>\n",
       "      <td>4.394051</td>\n",
       "      <td>2.142614</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>62.700096</td>\n",
       "      <td>0.598123</td>\n",
       "      <td>17.082901</td>\n",
       "      <td>4.360429</td>\n",
       "      <td>3.670163</td>\n",
       "      <td>6.234633</td>\n",
       "      <td>4.140009</td>\n",
       "      <td>1.213647</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>1.483696</td>\n",
       "      <td>True</td>\n",
       "      <td>1121.009366</td>\n",
       "      <td>-352.140634</td>\n",
       "      <td>2.267972</td>\n",
       "      <td>0.732973</td>\n",
       "      <td>0.364307</td>\n",
       "      <td>72.840975</td>\n",
       "      <td>0.262233</td>\n",
       "      <td>14.364388</td>\n",
       "      <td>2.023597</td>\n",
       "      <td>0.252214</td>\n",
       "      <td>1.611477</td>\n",
       "      <td>4.526237</td>\n",
       "      <td>4.118879</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.812642</td>\n",
       "      <td>0.284803</td>\n",
       "      <td>13.799921</td>\n",
       "      <td>1.924439</td>\n",
       "      <td>0.362842</td>\n",
       "      <td>1.399290</td>\n",
       "      <td>4.134659</td>\n",
       "      <td>4.281403</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>8.305913</td>\n",
       "      <td>True</td>\n",
       "      <td>1289.833057</td>\n",
       "      <td>-183.316943</td>\n",
       "      <td>5.757290</td>\n",
       "      <td>0.407235</td>\n",
       "      <td>1.455582</td>\n",
       "      <td>57.456685</td>\n",
       "      <td>1.030918</td>\n",
       "      <td>19.591490</td>\n",
       "      <td>5.720371</td>\n",
       "      <td>3.308518</td>\n",
       "      <td>6.313887</td>\n",
       "      <td>4.546906</td>\n",
       "      <td>2.031226</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>59.888020</td>\n",
       "      <td>0.778866</td>\n",
       "      <td>18.175961</td>\n",
       "      <td>5.804112</td>\n",
       "      <td>3.697594</td>\n",
       "      <td>6.364292</td>\n",
       "      <td>4.139059</td>\n",
       "      <td>1.152095</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.799768</td>\n",
       "      <td>True</td>\n",
       "      <td>1110.734404</td>\n",
       "      <td>-362.415596</td>\n",
       "      <td>1.259607</td>\n",
       "      <td>0.814489</td>\n",
       "      <td>0.227763</td>\n",
       "      <td>72.458598</td>\n",
       "      <td>0.246746</td>\n",
       "      <td>14.493137</td>\n",
       "      <td>2.238104</td>\n",
       "      <td>0.226659</td>\n",
       "      <td>1.587819</td>\n",
       "      <td>5.066988</td>\n",
       "      <td>3.681950</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.034776</td>\n",
       "      <td>0.234337</td>\n",
       "      <td>14.569193</td>\n",
       "      <td>2.082972</td>\n",
       "      <td>0.196227</td>\n",
       "      <td>0.948193</td>\n",
       "      <td>4.900449</td>\n",
       "      <td>4.033852</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "      final_assessment        SSR  In Cali Range?     T_K_calc  T_K_residual  \\\n",
       "0      Strong_positive   0.890216            True  1173.709528   -299.440472   \n",
       "1  Permissive_positive  14.786599            True  1276.842769   -196.307231   \n",
       "2      Strong_positive   1.483696            True  1121.009366   -352.140634   \n",
       "3  Permissive_positive   8.305913            True  1289.833057   -183.316943   \n",
       "4      Strong_positive   0.799768            True  1110.734404   -362.415596   \n",
       "\n",
       "   P_kbar_calc  XH2O_mol_calc  XCO2XH2O  SiO2_calc  TiO2_calc  Al2O3_calc  \\\n",
       "0     3.504459       0.725600  0.378169  69.893687   0.401833   16.037467   \n",
       "1     4.881374       0.539418  0.853850  59.635015   0.940393   19.167929   \n",
       "2     2.267972       0.732973  0.364307  72.840975   0.262233   14.364388   \n",
       "3     5.757290       0.407235  1.455582  57.456685   1.030918   19.591490   \n",
       "4     1.259607       0.814489  0.227763  72.458598   0.246746   14.493137   \n",
       "\n",
       "   FeOt_calc  MgO_calc  CaO_calc  Na2O_calc  K2O_calc CHOMPI (SSI<6?)  \\\n",
       "0   2.756033  0.959862  3.431091   3.841899  2.678127            True   \n",
       "1   4.871097  2.992865  5.856037   4.394051  2.142614            True   \n",
       "2   2.023597  0.252214  1.611477   4.526237  4.118879            True   \n",
       "3   5.720371  3.308518  6.313887   4.546906  2.031226            True   \n",
       "4   2.238104  0.226659  1.587819   5.066988  3.681950            True   \n",
       "\n",
       "   Pass_Cali_test_SiO2?  Pass_Cali_test_Al2O3?  Pass_Cali_test_MgO?  \\\n",
       "0                  True                   True                 True   \n",
       "1                  True                   True                 True   \n",
       "2                  True                   True                 True   \n",
       "3                  True                   True                 True   \n",
       "4                  True                   True                 True   \n",
       "\n",
       "   Pass_Cali_test_Na2O?  Pass_Cali_test_K2O?   SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0                  True                 True  69.299930  0.379375  15.675434   \n",
       "1                  True                 True  62.700096  0.598123  17.082901   \n",
       "2                  True                 True  73.812642  0.284803  13.799921   \n",
       "3                  True                 True  59.888020  0.778866  18.175961   \n",
       "4                  True                 True  73.034776  0.234337  14.569193   \n",
       "\n",
       "   FeOt_Liq   MgO_Liq   CaO_Liq  Na2O_Liq   K2O_Liq  Fe3Fet_Liq  \\\n",
       "0  2.805987  1.408777  3.599436  4.258715  2.572347         0.0   \n",
       "1  4.360429  3.670163  6.234633  4.140009  1.213647         0.0   \n",
       "2  1.924439  0.362842  1.399290  4.134659  4.281403         0.0   \n",
       "3  5.804112  3.697594  6.364292  4.139059  1.152095         0.0   \n",
       "4  2.082972  0.196227  0.948193  4.900449  4.033852         0.0   \n",
       "\n",
       "   Sample_ID_Liq  NiO_Liq  CoO_Liq  CO2_Liq  H2O_Liq  \n",
       "0              0      0.0      0.0      0.0      0.0  \n",
       "1              1      0.0      0.0      0.0      0.0  \n",
       "2              2      0.0      0.0      0.0      0.0  \n",
       "3              3      0.0      0.0      0.0      0.0  \n",
       "4              4      0.0      0.0      0.0      0.0  "
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "## What about using a fixed value of T_K_guess if you dont know?\n",
    "df_out=pt.calculate_CHOMPI(liq_comps=Liq,  deltaNNO=all['∆NNO (log units)'],\n",
    "                            T_K_guess=1200+273.15, N_rep=100)\n",
    "df_out.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "        vertical-align: top;\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>final_assessment</th>\n",
       "      <th>SSR</th>\n",
       "      <th>In Cali Range?</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>T_K_residual</th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>XH2O_mol_calc</th>\n",
       "      <th>XCO2XH2O</th>\n",
       "      <th>SiO2_calc</th>\n",
       "      <th>TiO2_calc</th>\n",
       "      <th>Al2O3_calc</th>\n",
       "      <th>FeOt_calc</th>\n",
       "      <th>MgO_calc</th>\n",
       "      <th>CaO_calc</th>\n",
       "      <th>Na2O_calc</th>\n",
       "      <th>K2O_calc</th>\n",
       "      <th>CHOMPI (SSI&lt;6?)</th>\n",
       "      <th>Pass_Cali_test_SiO2?</th>\n",
       "      <th>Pass_Cali_test_Al2O3?</th>\n",
       "      <th>Pass_Cali_test_MgO?</th>\n",
       "      <th>Pass_Cali_test_Na2O?</th>\n",
       "      <th>Pass_Cali_test_K2O?</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>NiO_Liq</th>\n",
       "      <th>CoO_Liq</th>\n",
       "      <th>CO2_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.933310</td>\n",
       "      <td>True</td>\n",
       "      <td>1173.709528</td>\n",
       "      <td>-299.440472</td>\n",
       "      <td>3.504459</td>\n",
       "      <td>0.725600</td>\n",
       "      <td>0.378169</td>\n",
       "      <td>69.893687</td>\n",
       "      <td>0.425833</td>\n",
       "      <td>16.037467</td>\n",
       "      <td>2.756033</td>\n",
       "      <td>0.915862</td>\n",
       "      <td>3.431091</td>\n",
       "      <td>3.841899</td>\n",
       "      <td>2.698127</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>69.299930</td>\n",
       "      <td>0.379375</td>\n",
       "      <td>15.675434</td>\n",
       "      <td>2.805987</td>\n",
       "      <td>1.408777</td>\n",
       "      <td>3.599436</td>\n",
       "      <td>4.258715</td>\n",
       "      <td>2.572347</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>14.865142</td>\n",
       "      <td>True</td>\n",
       "      <td>1276.842769</td>\n",
       "      <td>-196.307231</td>\n",
       "      <td>4.881374</td>\n",
       "      <td>0.539418</td>\n",
       "      <td>0.853850</td>\n",
       "      <td>59.635015</td>\n",
       "      <td>0.964393</td>\n",
       "      <td>19.167929</td>\n",
       "      <td>4.871097</td>\n",
       "      <td>2.948865</td>\n",
       "      <td>5.856037</td>\n",
       "      <td>4.394051</td>\n",
       "      <td>2.162614</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>62.700096</td>\n",
       "      <td>0.598123</td>\n",
       "      <td>17.082901</td>\n",
       "      <td>4.360429</td>\n",
       "      <td>3.670163</td>\n",
       "      <td>6.234633</td>\n",
       "      <td>4.140009</td>\n",
       "      <td>1.213647</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>1.494860</td>\n",
       "      <td>True</td>\n",
       "      <td>1121.009366</td>\n",
       "      <td>-352.140634</td>\n",
       "      <td>2.267972</td>\n",
       "      <td>0.732973</td>\n",
       "      <td>0.364307</td>\n",
       "      <td>72.840975</td>\n",
       "      <td>0.286233</td>\n",
       "      <td>14.364388</td>\n",
       "      <td>2.023597</td>\n",
       "      <td>0.208214</td>\n",
       "      <td>1.611477</td>\n",
       "      <td>4.526237</td>\n",
       "      <td>4.138879</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.812642</td>\n",
       "      <td>0.284803</td>\n",
       "      <td>13.799921</td>\n",
       "      <td>1.924439</td>\n",
       "      <td>0.362842</td>\n",
       "      <td>1.399290</td>\n",
       "      <td>4.134659</td>\n",
       "      <td>4.281403</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>8.354762</td>\n",
       "      <td>True</td>\n",
       "      <td>1289.833057</td>\n",
       "      <td>-183.316943</td>\n",
       "      <td>5.757290</td>\n",
       "      <td>0.407235</td>\n",
       "      <td>1.455582</td>\n",
       "      <td>57.456685</td>\n",
       "      <td>1.054918</td>\n",
       "      <td>19.591490</td>\n",
       "      <td>5.720371</td>\n",
       "      <td>3.264518</td>\n",
       "      <td>6.313887</td>\n",
       "      <td>4.546906</td>\n",
       "      <td>2.051226</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>59.888020</td>\n",
       "      <td>0.778866</td>\n",
       "      <td>18.175961</td>\n",
       "      <td>5.804112</td>\n",
       "      <td>3.697594</td>\n",
       "      <td>6.364292</td>\n",
       "      <td>4.139059</td>\n",
       "      <td>1.152095</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.800198</td>\n",
       "      <td>True</td>\n",
       "      <td>1110.734404</td>\n",
       "      <td>-362.415596</td>\n",
       "      <td>1.259607</td>\n",
       "      <td>0.814489</td>\n",
       "      <td>0.227763</td>\n",
       "      <td>72.458598</td>\n",
       "      <td>0.270746</td>\n",
       "      <td>14.493137</td>\n",
       "      <td>2.238104</td>\n",
       "      <td>0.182659</td>\n",
       "      <td>1.587819</td>\n",
       "      <td>5.066988</td>\n",
       "      <td>3.701950</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.034776</td>\n",
       "      <td>0.234337</td>\n",
       "      <td>14.569193</td>\n",
       "      <td>2.082972</td>\n",
       "      <td>0.196227</td>\n",
       "      <td>0.948193</td>\n",
       "      <td>4.900449</td>\n",
       "      <td>4.033852</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "      final_assessment        SSR  In Cali Range?     T_K_calc  T_K_residual  \\\n",
       "0      Strong_positive   0.933310            True  1173.709528   -299.440472   \n",
       "1  Permissive_positive  14.865142            True  1276.842769   -196.307231   \n",
       "2      Strong_positive   1.494860            True  1121.009366   -352.140634   \n",
       "3  Permissive_positive   8.354762            True  1289.833057   -183.316943   \n",
       "4      Strong_positive   0.800198            True  1110.734404   -362.415596   \n",
       "\n",
       "   P_kbar_calc  XH2O_mol_calc  XCO2XH2O  SiO2_calc  TiO2_calc  Al2O3_calc  \\\n",
       "0     3.504459       0.725600  0.378169  69.893687   0.425833   16.037467   \n",
       "1     4.881374       0.539418  0.853850  59.635015   0.964393   19.167929   \n",
       "2     2.267972       0.732973  0.364307  72.840975   0.286233   14.364388   \n",
       "3     5.757290       0.407235  1.455582  57.456685   1.054918   19.591490   \n",
       "4     1.259607       0.814489  0.227763  72.458598   0.270746   14.493137   \n",
       "\n",
       "   FeOt_calc  MgO_calc  CaO_calc  Na2O_calc  K2O_calc CHOMPI (SSI<6?)  \\\n",
       "0   2.756033  0.915862  3.431091   3.841899  2.698127            True   \n",
       "1   4.871097  2.948865  5.856037   4.394051  2.162614            True   \n",
       "2   2.023597  0.208214  1.611477   4.526237  4.138879            True   \n",
       "3   5.720371  3.264518  6.313887   4.546906  2.051226            True   \n",
       "4   2.238104  0.182659  1.587819   5.066988  3.701950            True   \n",
       "\n",
       "   Pass_Cali_test_SiO2?  Pass_Cali_test_Al2O3?  Pass_Cali_test_MgO?  \\\n",
       "0                  True                   True                 True   \n",
       "1                  True                   True                 True   \n",
       "2                  True                   True                 True   \n",
       "3                  True                   True                 True   \n",
       "4                  True                   True                 True   \n",
       "\n",
       "   Pass_Cali_test_Na2O?  Pass_Cali_test_K2O?   SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0                  True                 True  69.299930  0.379375  15.675434   \n",
       "1                  True                 True  62.700096  0.598123  17.082901   \n",
       "2                  True                 True  73.812642  0.284803  13.799921   \n",
       "3                  True                 True  59.888020  0.778866  18.175961   \n",
       "4                  True                 True  73.034776  0.234337  14.569193   \n",
       "\n",
       "   FeOt_Liq   MgO_Liq   CaO_Liq  Na2O_Liq   K2O_Liq  Fe3Fet_Liq  \\\n",
       "0  2.805987  1.408777  3.599436  4.258715  2.572347         0.0   \n",
       "1  4.360429  3.670163  6.234633  4.140009  1.213647         0.0   \n",
       "2  1.924439  0.362842  1.399290  4.134659  4.281403         0.0   \n",
       "3  5.804112  3.697594  6.364292  4.139059  1.152095         0.0   \n",
       "4  2.082972  0.196227  0.948193  4.900449  4.033852         0.0   \n",
       "\n",
       "   Sample_ID_Liq  NiO_Liq  CoO_Liq  CO2_Liq  H2O_Liq  \n",
       "0              0      0.0      0.0      0.0      0.0  \n",
       "1              1      0.0      0.0      0.0      0.0  \n",
       "2              2      0.0      0.0      0.0      0.0  \n",
       "3              3      0.0      0.0      0.0      0.0  \n",
       "4              4      0.0      0.0      0.0      0.0  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>final_assessment</th>\n",
       "      <th>SSR</th>\n",
       "      <th>In Cali Range?</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>T_K_residual</th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>XH2O_mol_calc</th>\n",
       "      <th>XCO2XH2O</th>\n",
       "      <th>SiO2_calc</th>\n",
       "      <th>TiO2_calc</th>\n",
       "      <th>Al2O3_calc</th>\n",
       "      <th>FeOt_calc</th>\n",
       "      <th>MgO_calc</th>\n",
       "      <th>CaO_calc</th>\n",
       "      <th>Na2O_calc</th>\n",
       "      <th>K2O_calc</th>\n",
       "      <th>CHOMPI (SSI&lt;6?)</th>\n",
       "      <th>Pass_Cali_test_SiO2?</th>\n",
       "      <th>Pass_Cali_test_Al2O3?</th>\n",
       "      <th>Pass_Cali_test_MgO?</th>\n",
       "      <th>Pass_Cali_test_Na2O?</th>\n",
       "      <th>Pass_Cali_test_K2O?</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "      <th>NiO_Liq</th>\n",
       "      <th>CoO_Liq</th>\n",
       "      <th>CO2_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.852145</td>\n",
       "      <td>True</td>\n",
       "      <td>1173.709528</td>\n",
       "      <td>-299.440472</td>\n",
       "      <td>3.504459</td>\n",
       "      <td>0.725600</td>\n",
       "      <td>0.378169</td>\n",
       "      <td>69.893687</td>\n",
       "      <td>0.377833</td>\n",
       "      <td>16.037467</td>\n",
       "      <td>2.756033</td>\n",
       "      <td>1.003862</td>\n",
       "      <td>3.431091</td>\n",
       "      <td>3.841899</td>\n",
       "      <td>2.658127</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>69.299930</td>\n",
       "      <td>0.379375</td>\n",
       "      <td>15.675434</td>\n",
       "      <td>2.805987</td>\n",
       "      <td>1.408777</td>\n",
       "      <td>3.599436</td>\n",
       "      <td>4.258715</td>\n",
       "      <td>2.572347</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>14.713079</td>\n",
       "      <td>True</td>\n",
       "      <td>1276.842769</td>\n",
       "      <td>-196.307231</td>\n",
       "      <td>4.881374</td>\n",
       "      <td>0.539418</td>\n",
       "      <td>0.853850</td>\n",
       "      <td>59.635015</td>\n",
       "      <td>0.916393</td>\n",
       "      <td>19.167929</td>\n",
       "      <td>4.871097</td>\n",
       "      <td>3.036865</td>\n",
       "      <td>5.856037</td>\n",
       "      <td>4.394051</td>\n",
       "      <td>2.122614</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>62.700096</td>\n",
       "      <td>0.598123</td>\n",
       "      <td>17.082901</td>\n",
       "      <td>4.360429</td>\n",
       "      <td>3.670163</td>\n",
       "      <td>6.234633</td>\n",
       "      <td>4.140009</td>\n",
       "      <td>1.213647</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>1.477556</td>\n",
       "      <td>True</td>\n",
       "      <td>1121.009366</td>\n",
       "      <td>-352.140634</td>\n",
       "      <td>2.267972</td>\n",
       "      <td>0.732973</td>\n",
       "      <td>0.364307</td>\n",
       "      <td>72.840975</td>\n",
       "      <td>0.238233</td>\n",
       "      <td>14.364388</td>\n",
       "      <td>2.023597</td>\n",
       "      <td>0.296214</td>\n",
       "      <td>1.611477</td>\n",
       "      <td>4.526237</td>\n",
       "      <td>4.098879</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.812642</td>\n",
       "      <td>0.284803</td>\n",
       "      <td>13.799921</td>\n",
       "      <td>1.924439</td>\n",
       "      <td>0.362842</td>\n",
       "      <td>1.399290</td>\n",
       "      <td>4.134659</td>\n",
       "      <td>4.281403</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Permissive_positive</td>\n",
       "      <td>8.262088</td>\n",
       "      <td>True</td>\n",
       "      <td>1289.833057</td>\n",
       "      <td>-183.316943</td>\n",
       "      <td>5.757290</td>\n",
       "      <td>0.407235</td>\n",
       "      <td>1.455582</td>\n",
       "      <td>57.456685</td>\n",
       "      <td>1.006918</td>\n",
       "      <td>19.591490</td>\n",
       "      <td>5.720371</td>\n",
       "      <td>3.352518</td>\n",
       "      <td>6.313887</td>\n",
       "      <td>4.546906</td>\n",
       "      <td>2.011226</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>59.888020</td>\n",
       "      <td>0.778866</td>\n",
       "      <td>18.175961</td>\n",
       "      <td>5.804112</td>\n",
       "      <td>3.697594</td>\n",
       "      <td>6.364292</td>\n",
       "      <td>4.139059</td>\n",
       "      <td>1.152095</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Strong_positive</td>\n",
       "      <td>0.804362</td>\n",
       "      <td>True</td>\n",
       "      <td>1110.734404</td>\n",
       "      <td>-362.415596</td>\n",
       "      <td>1.259607</td>\n",
       "      <td>0.814489</td>\n",
       "      <td>0.227763</td>\n",
       "      <td>72.458598</td>\n",
       "      <td>0.222746</td>\n",
       "      <td>14.493137</td>\n",
       "      <td>2.238104</td>\n",
       "      <td>0.270659</td>\n",
       "      <td>1.587819</td>\n",
       "      <td>5.066988</td>\n",
       "      <td>3.661950</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>True</td>\n",
       "      <td>73.034776</td>\n",
       "      <td>0.234337</td>\n",
       "      <td>14.569193</td>\n",
       "      <td>2.082972</td>\n",
       "      <td>0.196227</td>\n",
       "      <td>0.948193</td>\n",
       "      <td>4.900449</td>\n",
       "      <td>4.033852</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "      final_assessment        SSR  In Cali Range?     T_K_calc  T_K_residual  \\\n",
       "0      Strong_positive   0.852145            True  1173.709528   -299.440472   \n",
       "1  Permissive_positive  14.713079            True  1276.842769   -196.307231   \n",
       "2      Strong_positive   1.477556            True  1121.009366   -352.140634   \n",
       "3  Permissive_positive   8.262088            True  1289.833057   -183.316943   \n",
       "4      Strong_positive   0.804362            True  1110.734404   -362.415596   \n",
       "\n",
       "   P_kbar_calc  XH2O_mol_calc  XCO2XH2O  SiO2_calc  TiO2_calc  Al2O3_calc  \\\n",
       "0     3.504459       0.725600  0.378169  69.893687   0.377833   16.037467   \n",
       "1     4.881374       0.539418  0.853850  59.635015   0.916393   19.167929   \n",
       "2     2.267972       0.732973  0.364307  72.840975   0.238233   14.364388   \n",
       "3     5.757290       0.407235  1.455582  57.456685   1.006918   19.591490   \n",
       "4     1.259607       0.814489  0.227763  72.458598   0.222746   14.493137   \n",
       "\n",
       "   FeOt_calc  MgO_calc  CaO_calc  Na2O_calc  K2O_calc CHOMPI (SSI<6?)  \\\n",
       "0   2.756033  1.003862  3.431091   3.841899  2.658127            True   \n",
       "1   4.871097  3.036865  5.856037   4.394051  2.122614            True   \n",
       "2   2.023597  0.296214  1.611477   4.526237  4.098879            True   \n",
       "3   5.720371  3.352518  6.313887   4.546906  2.011226            True   \n",
       "4   2.238104  0.270659  1.587819   5.066988  3.661950            True   \n",
       "\n",
       "   Pass_Cali_test_SiO2?  Pass_Cali_test_Al2O3?  Pass_Cali_test_MgO?  \\\n",
       "0                  True                   True                 True   \n",
       "1                  True                   True                 True   \n",
       "2                  True                   True                 True   \n",
       "3                  True                   True                 True   \n",
       "4                  True                   True                 True   \n",
       "\n",
       "   Pass_Cali_test_Na2O?  Pass_Cali_test_K2O?   SiO2_Liq  TiO2_Liq  Al2O3_Liq  \\\n",
       "0                  True                 True  69.299930  0.379375  15.675434   \n",
       "1                  True                 True  62.700096  0.598123  17.082901   \n",
       "2                  True                 True  73.812642  0.284803  13.799921   \n",
       "3                  True                 True  59.888020  0.778866  18.175961   \n",
       "4                  True                 True  73.034776  0.234337  14.569193   \n",
       "\n",
       "   FeOt_Liq   MgO_Liq   CaO_Liq  Na2O_Liq   K2O_Liq  Fe3Fet_Liq  \\\n",
       "0  2.805987  1.408777  3.599436  4.258715  2.572347         0.0   \n",
       "1  4.360429  3.670163  6.234633  4.140009  1.213647         0.0   \n",
       "2  1.924439  0.362842  1.399290  4.134659  4.281403         0.0   \n",
       "3  5.804112  3.697594  6.364292  4.139059  1.152095         0.0   \n",
       "4  2.082972  0.196227  0.948193  4.900449  4.033852         0.0   \n",
       "\n",
       "   Sample_ID_Liq  NiO_Liq  CoO_Liq  CO2_Liq  H2O_Liq  \n",
       "0              0      0.0      0.0      0.0      0.0  \n",
       "1              1      0.0      0.0      0.0      0.0  \n",
       "2              2      0.0      0.0      0.0      0.0  \n",
       "3              3      0.0      0.0      0.0      0.0  \n",
       "4              4      0.0      0.0      0.0      0.0  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "## What about using a fixed value deltaNNO - lets try 0 and 2 to see how much they differ\n",
    "df_out_NNO0=pt.calculate_CHOMPI(liq_comps=Liq,  deltaNNO=0,\n",
    "                            T_K_guess=1200+273.15, N_rep=100)\n",
    "display(df_out_NNO0.head())\n",
    "\n",
    "df_out_NNO2=pt.calculate_CHOMPI(liq_comps=Liq,  deltaNNO=2,\n",
    "                            T_K_guess=1200+273.15, N_rep=100)\n",
    "display(df_out_NNO2.head())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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