{
    "cells": [
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "# Melt basics"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 1,
            "metadata": {},
            "outputs": [],
            "source": [
                "import MagmaPandas as mp"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Import some melt data from a csv file"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 2,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/html": [
                            "<div>\n",
                            "<style scoped>\n",
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                            "\n",
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                            "        text-align: right;\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>SiO2</th>\n",
                            "      <th>Al2O3</th>\n",
                            "      <th>MgO</th>\n",
                            "      <th>CaO</th>\n",
                            "      <th>FeO</th>\n",
                            "      <th>Na2O</th>\n",
                            "      <th>K2O</th>\n",
                            "      <th>MnO</th>\n",
                            "      <th>TiO2</th>\n",
                            "      <th>P2O5</th>\n",
                            "      <th>CO2</th>\n",
                            "      <th>H2O</th>\n",
                            "      <th>F</th>\n",
                            "      <th>S</th>\n",
                            "      <th>Cl</th>\n",
                            "      <th>total</th>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>name</th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-01</th>\n",
                            "      <td>49.402603</td>\n",
                            "      <td>14.539062</td>\n",
                            "      <td>6.509044</td>\n",
                            "      <td>10.058735</td>\n",
                            "      <td>9.757536</td>\n",
                            "      <td>3.737374</td>\n",
                            "      <td>0.697769</td>\n",
                            "      <td>0.132497</td>\n",
                            "      <td>2.548581</td>\n",
                            "      <td>0.289823</td>\n",
                            "      <td>0.628502</td>\n",
                            "      <td>1.440208</td>\n",
                            "      <td>0.078857</td>\n",
                            "      <td>0.145452</td>\n",
                            "      <td>0.033958</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>48.832207</td>\n",
                            "      <td>15.116896</td>\n",
                            "      <td>6.508618</td>\n",
                            "      <td>9.688642</td>\n",
                            "      <td>9.927146</td>\n",
                            "      <td>3.564377</td>\n",
                            "      <td>0.940308</td>\n",
                            "      <td>0.135905</td>\n",
                            "      <td>2.652552</td>\n",
                            "      <td>0.336327</td>\n",
                            "      <td>0.672345</td>\n",
                            "      <td>1.330865</td>\n",
                            "      <td>0.083879</td>\n",
                            "      <td>0.165394</td>\n",
                            "      <td>0.044540</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>49.124916</td>\n",
                            "      <td>16.950138</td>\n",
                            "      <td>4.861451</td>\n",
                            "      <td>9.183852</td>\n",
                            "      <td>10.238358</td>\n",
                            "      <td>3.788617</td>\n",
                            "      <td>1.077791</td>\n",
                            "      <td>0.153258</td>\n",
                            "      <td>2.804343</td>\n",
                            "      <td>0.561031</td>\n",
                            "      <td>0.463920</td>\n",
                            "      <td>0.655494</td>\n",
                            "      <td>0.047654</td>\n",
                            "      <td>0.068020</td>\n",
                            "      <td>0.021157</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>45.941086</td>\n",
                            "      <td>15.753453</td>\n",
                            "      <td>6.909844</td>\n",
                            "      <td>10.996510</td>\n",
                            "      <td>10.778833</td>\n",
                            "      <td>3.346468</td>\n",
                            "      <td>1.144852</td>\n",
                            "      <td>0.112117</td>\n",
                            "      <td>3.153303</td>\n",
                            "      <td>0.551992</td>\n",
                            "      <td>0.797715</td>\n",
                            "      <td>0.293341</td>\n",
                            "      <td>0.079499</td>\n",
                            "      <td>0.086863</td>\n",
                            "      <td>0.054123</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>45.313339</td>\n",
                            "      <td>15.909531</td>\n",
                            "      <td>6.831676</td>\n",
                            "      <td>11.175276</td>\n",
                            "      <td>10.966834</td>\n",
                            "      <td>3.417548</td>\n",
                            "      <td>1.167550</td>\n",
                            "      <td>0.088899</td>\n",
                            "      <td>3.262463</td>\n",
                            "      <td>0.517891</td>\n",
                            "      <td>0.821116</td>\n",
                            "      <td>0.311131</td>\n",
                            "      <td>0.081713</td>\n",
                            "      <td>0.079495</td>\n",
                            "      <td>0.055540</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "                  SiO2      Al2O3       MgO        CaO        FeO      Na2O  \\\n",
                            "name                                                                          \n",
                            "PI032-04-01  49.402603  14.539062  6.509044  10.058735   9.757536  3.737374   \n",
                            "PI032-04-02  48.832207  15.116896  6.508618   9.688642   9.927146  3.564377   \n",
                            "PI041-02-02  49.124916  16.950138  4.861451   9.183852  10.238358  3.788617   \n",
                            "PI041-03-01  45.941086  15.753453  6.909844  10.996510  10.778833  3.346468   \n",
                            "PI041-03-03  45.313339  15.909531  6.831676  11.175276  10.966834  3.417548   \n",
                            "\n",
                            "                  K2O       MnO      TiO2      P2O5       CO2       H2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.697769  0.132497  2.548581  0.289823  0.628502  1.440208   \n",
                            "PI032-04-02  0.940308  0.135905  2.652552  0.336327  0.672345  1.330865   \n",
                            "PI041-02-02  1.077791  0.153258  2.804343  0.561031  0.463920  0.655494   \n",
                            "PI041-03-01  1.144852  0.112117  3.153303  0.551992  0.797715  0.293341   \n",
                            "PI041-03-03  1.167550  0.088899  3.262463  0.517891  0.821116  0.311131   \n",
                            "\n",
                            "                    F         S        Cl  total  \n",
                            "name                                              \n",
                            "PI032-04-01  0.078857  0.145452  0.033958    100  \n",
                            "PI032-04-02  0.083879  0.165394  0.044540    100  \n",
                            "PI041-02-02  0.047654  0.068020  0.021157    100  \n",
                            "PI041-03-01  0.079499  0.086863  0.054123    100  \n",
                            "PI041-03-03  0.081713  0.079495  0.055540    100  "
                        ]
                    },
                    "execution_count": 2,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt_file = \"./data/melts.csv\"\n",
                "\n",
                "melt = mp.read_melt(melt_file, index_col=[\"name\"])\n",
                "melt.head()"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "On top of the regular MagmaFrame methods, Melt has additional methods for calculating\n",
                "\n",
                "- NBO/T,\n",
                "- melt densities,\n",
                "- liquidus temperatures,\n",
                "- Fe3+/Fe2+ ratios,\n",
                "- melt FeO and Fe2O3,\n",
                "- olivine-melt Fe-Mg partitioning coefficients and\n",
                "- H2O-CO2 saturation pressures."
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Let's check the current configuration of MagmaPandas ..."
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 3,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "\n",
                        "################ MagmaPandas ################\n",
                        "#############################################\n",
                        "General settings_____________________________\n",
                        "fO2 buffer................................QFM\n",
                        "ΔfO2........................................1\n",
                        "Melt Fe3+/Fe2+........................Sun2024\n",
                        "Kd Fe-Mg ol-melt.......................toplis\n",
                        "Melt thermometer...............putirka2008_15\n",
                        "Volatile solubility model......IaconoMarziano\n",
                        "Volatile species........................mixed\n",
                        "#############################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "print(mp.configuration)"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "... and calculate liquidus temperatures with a melt-only thermometer at 4 kbar. The configuration is currently set to use equation 15 from Putirka (2008)."
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 4,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    1446.506126\n",
                            "PI032-04-02    1448.470282\n",
                            "PI041-02-02    1413.913988\n",
                            "PI041-03-01    1471.475055\n",
                            "PI041-03-03    1470.435383\n",
                            "PI041-05-04    1393.411880\n",
                            "PI041-05-06    1418.544001\n",
                            "PI041-07-01    1461.241836\n",
                            "PI041-07-02    1464.626056\n",
                            "PI052-01-02    1383.362277\n",
                            "Name: T_K, dtype: float64"
                        ]
                    },
                    "execution_count": 4,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "P_bar = 4e3\n",
                "\n",
                "temperatures = melt.temperature(P_bar=P_bar)\n",
                "temperatures"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "We can switch to a different thermometer by changing the configuration:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 5,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    1441.689105\n",
                            "PI032-04-02    1438.624306\n",
                            "PI041-02-02    1395.139631\n",
                            "PI041-03-01    1442.485008\n",
                            "PI041-03-03    1441.510218\n",
                            "PI041-05-04    1370.343048\n",
                            "PI041-05-06    1399.939176\n",
                            "PI041-07-01    1440.598610\n",
                            "PI041-07-02    1439.236317\n",
                            "PI052-01-02    1368.655862\n",
                            "Name: T_K, dtype: float64"
                        ]
                    },
                    "execution_count": 5,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "mp.configuration.melt_thermometer = \"putirka2008_16\"\n",
                "\n",
                "temperatures_new = melt.temperature(P_bar=P_bar)\n",
                "temperatures_new"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "With these temperatures we can calculate melt Fe3+/Fe2+ ratios. The configuration is currently set to fO2 buffered at QFM+1 and the Borisov et al. (2018) Fe3+/Fe2+ model."
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 6,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/html": [
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                            "\n",
                            "    .dataframe thead th {\n",
                            "        text-align: right;\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>SiO2</th>\n",
                            "      <th>Al2O3</th>\n",
                            "      <th>MgO</th>\n",
                            "      <th>CaO</th>\n",
                            "      <th>FeO</th>\n",
                            "      <th>Na2O</th>\n",
                            "      <th>K2O</th>\n",
                            "      <th>MnO</th>\n",
                            "      <th>TiO2</th>\n",
                            "      <th>P2O5</th>\n",
                            "      <th>CO2</th>\n",
                            "      <th>H2O</th>\n",
                            "      <th>F</th>\n",
                            "      <th>S</th>\n",
                            "      <th>Cl</th>\n",
                            "      <th>total</th>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>name</th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-01</th>\n",
                            "      <td>49.402603</td>\n",
                            "      <td>14.539062</td>\n",
                            "      <td>6.509044</td>\n",
                            "      <td>10.058735</td>\n",
                            "      <td>9.757536</td>\n",
                            "      <td>3.737374</td>\n",
                            "      <td>0.697769</td>\n",
                            "      <td>0.132497</td>\n",
                            "      <td>2.548581</td>\n",
                            "      <td>0.289823</td>\n",
                            "      <td>0.628502</td>\n",
                            "      <td>1.440208</td>\n",
                            "      <td>0.078857</td>\n",
                            "      <td>0.145452</td>\n",
                            "      <td>0.033958</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>48.832207</td>\n",
                            "      <td>15.116896</td>\n",
                            "      <td>6.508618</td>\n",
                            "      <td>9.688642</td>\n",
                            "      <td>9.927146</td>\n",
                            "      <td>3.564377</td>\n",
                            "      <td>0.940308</td>\n",
                            "      <td>0.135905</td>\n",
                            "      <td>2.652552</td>\n",
                            "      <td>0.336327</td>\n",
                            "      <td>0.672345</td>\n",
                            "      <td>1.330865</td>\n",
                            "      <td>0.083879</td>\n",
                            "      <td>0.165394</td>\n",
                            "      <td>0.044540</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>49.124916</td>\n",
                            "      <td>16.950138</td>\n",
                            "      <td>4.861451</td>\n",
                            "      <td>9.183852</td>\n",
                            "      <td>10.238358</td>\n",
                            "      <td>3.788617</td>\n",
                            "      <td>1.077791</td>\n",
                            "      <td>0.153258</td>\n",
                            "      <td>2.804343</td>\n",
                            "      <td>0.561031</td>\n",
                            "      <td>0.463920</td>\n",
                            "      <td>0.655494</td>\n",
                            "      <td>0.047654</td>\n",
                            "      <td>0.068020</td>\n",
                            "      <td>0.021157</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>45.941086</td>\n",
                            "      <td>15.753453</td>\n",
                            "      <td>6.909844</td>\n",
                            "      <td>10.996510</td>\n",
                            "      <td>10.778833</td>\n",
                            "      <td>3.346468</td>\n",
                            "      <td>1.144852</td>\n",
                            "      <td>0.112117</td>\n",
                            "      <td>3.153303</td>\n",
                            "      <td>0.551992</td>\n",
                            "      <td>0.797715</td>\n",
                            "      <td>0.293341</td>\n",
                            "      <td>0.079499</td>\n",
                            "      <td>0.086863</td>\n",
                            "      <td>0.054123</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>45.313339</td>\n",
                            "      <td>15.909531</td>\n",
                            "      <td>6.831676</td>\n",
                            "      <td>11.175276</td>\n",
                            "      <td>10.966834</td>\n",
                            "      <td>3.417548</td>\n",
                            "      <td>1.167550</td>\n",
                            "      <td>0.088899</td>\n",
                            "      <td>3.262463</td>\n",
                            "      <td>0.517891</td>\n",
                            "      <td>0.821116</td>\n",
                            "      <td>0.311131</td>\n",
                            "      <td>0.081713</td>\n",
                            "      <td>0.079495</td>\n",
                            "      <td>0.055540</td>\n",
                            "      <td>100</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "                  SiO2      Al2O3       MgO        CaO        FeO      Na2O  \\\n",
                            "name                                                                          \n",
                            "PI032-04-01  49.402603  14.539062  6.509044  10.058735   9.757536  3.737374   \n",
                            "PI032-04-02  48.832207  15.116896  6.508618   9.688642   9.927146  3.564377   \n",
                            "PI041-02-02  49.124916  16.950138  4.861451   9.183852  10.238358  3.788617   \n",
                            "PI041-03-01  45.941086  15.753453  6.909844  10.996510  10.778833  3.346468   \n",
                            "PI041-03-03  45.313339  15.909531  6.831676  11.175276  10.966834  3.417548   \n",
                            "\n",
                            "                  K2O       MnO      TiO2      P2O5       CO2       H2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.697769  0.132497  2.548581  0.289823  0.628502  1.440208   \n",
                            "PI032-04-02  0.940308  0.135905  2.652552  0.336327  0.672345  1.330865   \n",
                            "PI041-02-02  1.077791  0.153258  2.804343  0.561031  0.463920  0.655494   \n",
                            "PI041-03-01  1.144852  0.112117  3.153303  0.551992  0.797715  0.293341   \n",
                            "PI041-03-03  1.167550  0.088899  3.262463  0.517891  0.821116  0.311131   \n",
                            "\n",
                            "                    F         S        Cl  total  \n",
                            "name                                              \n",
                            "PI032-04-01  0.078857  0.145452  0.033958    100  \n",
                            "PI032-04-02  0.083879  0.165394  0.044540    100  \n",
                            "PI041-02-02  0.047654  0.068020  0.021157    100  \n",
                            "PI041-03-01  0.079499  0.086863  0.054123    100  \n",
                            "PI041-03-03  0.081713  0.079495  0.055540    100  "
                        ]
                    },
                    "execution_count": 6,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.head()"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 7,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "\n",
                        "################ MagmaPandas ################\n",
                        "#############################################\n",
                        "General settings_____________________________\n",
                        "fO2 buffer................................QFM\n",
                        "ΔfO2........................................1\n",
                        "Melt Fe3+/Fe2+........................Sun2024\n",
                        "Kd Fe-Mg ol-melt.......................toplis\n",
                        "Melt thermometer...............putirka2008_16\n",
                        "Volatile solubility model......IaconoMarziano\n",
                        "Volatile species........................mixed\n",
                        "#############################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "print(mp.configuration)\n",
                "mp.configuration.dfO2 = 2"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 8,
            "metadata": {},
            "outputs": [],
            "source": [
                "moles = melt.moles()"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 9,
            "metadata": {},
            "outputs": [
                {
                    "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</th>\n",
                            "      <th>Al2O3</th>\n",
                            "      <th>MgO</th>\n",
                            "      <th>CaO</th>\n",
                            "      <th>FeO</th>\n",
                            "      <th>Na2O</th>\n",
                            "      <th>K2O</th>\n",
                            "      <th>MnO</th>\n",
                            "      <th>TiO2</th>\n",
                            "      <th>P2O5</th>\n",
                            "      <th>CO2</th>\n",
                            "      <th>H2O</th>\n",
                            "      <th>F</th>\n",
                            "      <th>S</th>\n",
                            "      <th>Cl</th>\n",
                            "      <th>total</th>\n",
                            "      <th>Fe2O3</th>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>name</th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-01</th>\n",
                            "      <td>0.498648</td>\n",
                            "      <td>0.086478</td>\n",
                            "      <td>0.097943</td>\n",
                            "      <td>0.108783</td>\n",
                            "      <td>0.061930</td>\n",
                            "      <td>0.036570</td>\n",
                            "      <td>0.004492</td>\n",
                            "      <td>0.001133</td>\n",
                            "      <td>0.019353</td>\n",
                            "      <td>0.001238</td>\n",
                            "      <td>0.008661</td>\n",
                            "      <td>0.048484</td>\n",
                            "      <td>0.002517</td>\n",
                            "      <td>0.002751</td>\n",
                            "      <td>0.000581</td>\n",
                            "      <td>0.989782</td>\n",
                            "      <td>0.010218</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>0.496051</td>\n",
                            "      <td>0.090491</td>\n",
                            "      <td>0.098564</td>\n",
                            "      <td>0.105452</td>\n",
                            "      <td>0.063410</td>\n",
                            "      <td>0.035101</td>\n",
                            "      <td>0.006093</td>\n",
                            "      <td>0.001169</td>\n",
                            "      <td>0.020272</td>\n",
                            "      <td>0.001446</td>\n",
                            "      <td>0.009325</td>\n",
                            "      <td>0.045090</td>\n",
                            "      <td>0.002695</td>\n",
                            "      <td>0.003148</td>\n",
                            "      <td>0.000767</td>\n",
                            "      <td>0.989537</td>\n",
                            "      <td>0.010463</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>0.518555</td>\n",
                            "      <td>0.105437</td>\n",
                            "      <td>0.076501</td>\n",
                            "      <td>0.103871</td>\n",
                            "      <td>0.067958</td>\n",
                            "      <td>0.038769</td>\n",
                            "      <td>0.007257</td>\n",
                            "      <td>0.001370</td>\n",
                            "      <td>0.022270</td>\n",
                            "      <td>0.002507</td>\n",
                            "      <td>0.006686</td>\n",
                            "      <td>0.023077</td>\n",
                            "      <td>0.001591</td>\n",
                            "      <td>0.001345</td>\n",
                            "      <td>0.000378</td>\n",
                            "      <td>0.988787</td>\n",
                            "      <td>0.011213</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>0.480702</td>\n",
                            "      <td>0.097135</td>\n",
                            "      <td>0.107784</td>\n",
                            "      <td>0.123283</td>\n",
                            "      <td>0.070919</td>\n",
                            "      <td>0.033945</td>\n",
                            "      <td>0.007641</td>\n",
                            "      <td>0.000994</td>\n",
                            "      <td>0.024822</td>\n",
                            "      <td>0.002445</td>\n",
                            "      <td>0.011396</td>\n",
                            "      <td>0.010237</td>\n",
                            "      <td>0.002631</td>\n",
                            "      <td>0.001703</td>\n",
                            "      <td>0.000960</td>\n",
                            "      <td>0.988298</td>\n",
                            "      <td>0.011702</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>0.474557</td>\n",
                            "      <td>0.098185</td>\n",
                            "      <td>0.106660</td>\n",
                            "      <td>0.125399</td>\n",
                            "      <td>0.072220</td>\n",
                            "      <td>0.034697</td>\n",
                            "      <td>0.007800</td>\n",
                            "      <td>0.000789</td>\n",
                            "      <td>0.025705</td>\n",
                            "      <td>0.002296</td>\n",
                            "      <td>0.011741</td>\n",
                            "      <td>0.010868</td>\n",
                            "      <td>0.002706</td>\n",
                            "      <td>0.001560</td>\n",
                            "      <td>0.000986</td>\n",
                            "      <td>0.988084</td>\n",
                            "      <td>0.011916</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-04</th>\n",
                            "      <td>0.512278</td>\n",
                            "      <td>0.117337</td>\n",
                            "      <td>0.061949</td>\n",
                            "      <td>0.107859</td>\n",
                            "      <td>0.064936</td>\n",
                            "      <td>0.047763</td>\n",
                            "      <td>0.010978</td>\n",
                            "      <td>0.001253</td>\n",
                            "      <td>0.020040</td>\n",
                            "      <td>0.003742</td>\n",
                            "      <td>0.007460</td>\n",
                            "      <td>0.016494</td>\n",
                            "      <td>0.002973</td>\n",
                            "      <td>0.002438</td>\n",
                            "      <td>0.001071</td>\n",
                            "      <td>0.989286</td>\n",
                            "      <td>0.010714</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-06</th>\n",
                            "      <td>0.492420</td>\n",
                            "      <td>0.106249</td>\n",
                            "      <td>0.075050</td>\n",
                            "      <td>0.101574</td>\n",
                            "      <td>0.077597</td>\n",
                            "      <td>0.041217</td>\n",
                            "      <td>0.009602</td>\n",
                            "      <td>0.001508</td>\n",
                            "      <td>0.029047</td>\n",
                            "      <td>0.002786</td>\n",
                            "      <td>0.009285</td>\n",
                            "      <td>0.020756</td>\n",
                            "      <td>0.003609</td>\n",
                            "      <td>0.002551</td>\n",
                            "      <td>0.001141</td>\n",
                            "      <td>0.987197</td>\n",
                            "      <td>0.012803</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-01</th>\n",
                            "      <td>0.473225</td>\n",
                            "      <td>0.094020</td>\n",
                            "      <td>0.103617</td>\n",
                            "      <td>0.108615</td>\n",
                            "      <td>0.074906</td>\n",
                            "      <td>0.031789</td>\n",
                            "      <td>0.008501</td>\n",
                            "      <td>0.001267</td>\n",
                            "      <td>0.027836</td>\n",
                            "      <td>0.002460</td>\n",
                            "      <td>0.006689</td>\n",
                            "      <td>0.035661</td>\n",
                            "      <td>0.002488</td>\n",
                            "      <td>0.003207</td>\n",
                            "      <td>0.001000</td>\n",
                            "      <td>0.987641</td>\n",
                            "      <td>0.012359</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-02</th>\n",
                            "      <td>0.479135</td>\n",
                            "      <td>0.096393</td>\n",
                            "      <td>0.103903</td>\n",
                            "      <td>0.113359</td>\n",
                            "      <td>0.075639</td>\n",
                            "      <td>0.032479</td>\n",
                            "      <td>0.009113</td>\n",
                            "      <td>0.001195</td>\n",
                            "      <td>0.027930</td>\n",
                            "      <td>0.002739</td>\n",
                            "      <td>0.005337</td>\n",
                            "      <td>0.021588</td>\n",
                            "      <td>0.002444</td>\n",
                            "      <td>0.002763</td>\n",
                            "      <td>0.001021</td>\n",
                            "      <td>0.987519</td>\n",
                            "      <td>0.012481</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI052-01-02</th>\n",
                            "      <td>0.515492</td>\n",
                            "      <td>0.105613</td>\n",
                            "      <td>0.058860</td>\n",
                            "      <td>0.117128</td>\n",
                            "      <td>0.055223</td>\n",
                            "      <td>0.050291</td>\n",
                            "      <td>0.010295</td>\n",
                            "      <td>0.002089</td>\n",
                            "      <td>0.013974</td>\n",
                            "      <td>0.003052</td>\n",
                            "      <td>0.004143</td>\n",
                            "      <td>0.039428</td>\n",
                            "      <td>0.002737</td>\n",
                            "      <td>0.002494</td>\n",
                            "      <td>0.000958</td>\n",
                            "      <td>0.990888</td>\n",
                            "      <td>0.009112</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "                 SiO2     Al2O3       MgO       CaO       FeO      Na2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.498648  0.086478  0.097943  0.108783  0.061930  0.036570   \n",
                            "PI032-04-02  0.496051  0.090491  0.098564  0.105452  0.063410  0.035101   \n",
                            "PI041-02-02  0.518555  0.105437  0.076501  0.103871  0.067958  0.038769   \n",
                            "PI041-03-01  0.480702  0.097135  0.107784  0.123283  0.070919  0.033945   \n",
                            "PI041-03-03  0.474557  0.098185  0.106660  0.125399  0.072220  0.034697   \n",
                            "PI041-05-04  0.512278  0.117337  0.061949  0.107859  0.064936  0.047763   \n",
                            "PI041-05-06  0.492420  0.106249  0.075050  0.101574  0.077597  0.041217   \n",
                            "PI041-07-01  0.473225  0.094020  0.103617  0.108615  0.074906  0.031789   \n",
                            "PI041-07-02  0.479135  0.096393  0.103903  0.113359  0.075639  0.032479   \n",
                            "PI052-01-02  0.515492  0.105613  0.058860  0.117128  0.055223  0.050291   \n",
                            "\n",
                            "                  K2O       MnO      TiO2      P2O5       CO2       H2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.004492  0.001133  0.019353  0.001238  0.008661  0.048484   \n",
                            "PI032-04-02  0.006093  0.001169  0.020272  0.001446  0.009325  0.045090   \n",
                            "PI041-02-02  0.007257  0.001370  0.022270  0.002507  0.006686  0.023077   \n",
                            "PI041-03-01  0.007641  0.000994  0.024822  0.002445  0.011396  0.010237   \n",
                            "PI041-03-03  0.007800  0.000789  0.025705  0.002296  0.011741  0.010868   \n",
                            "PI041-05-04  0.010978  0.001253  0.020040  0.003742  0.007460  0.016494   \n",
                            "PI041-05-06  0.009602  0.001508  0.029047  0.002786  0.009285  0.020756   \n",
                            "PI041-07-01  0.008501  0.001267  0.027836  0.002460  0.006689  0.035661   \n",
                            "PI041-07-02  0.009113  0.001195  0.027930  0.002739  0.005337  0.021588   \n",
                            "PI052-01-02  0.010295  0.002089  0.013974  0.003052  0.004143  0.039428   \n",
                            "\n",
                            "                    F         S        Cl     total     Fe2O3  \n",
                            "name                                                           \n",
                            "PI032-04-01  0.002517  0.002751  0.000581  0.989782  0.010218  \n",
                            "PI032-04-02  0.002695  0.003148  0.000767  0.989537  0.010463  \n",
                            "PI041-02-02  0.001591  0.001345  0.000378  0.988787  0.011213  \n",
                            "PI041-03-01  0.002631  0.001703  0.000960  0.988298  0.011702  \n",
                            "PI041-03-03  0.002706  0.001560  0.000986  0.988084  0.011916  \n",
                            "PI041-05-04  0.002973  0.002438  0.001071  0.989286  0.010714  \n",
                            "PI041-05-06  0.003609  0.002551  0.001141  0.987197  0.012803  \n",
                            "PI041-07-01  0.002488  0.003207  0.001000  0.987641  0.012359  \n",
                            "PI041-07-02  0.002444  0.002763  0.001021  0.987519  0.012481  \n",
                            "PI052-01-02  0.002737  0.002494  0.000958  0.990888  0.009112  "
                        ]
                    },
                    "execution_count": 9,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "moles.FeO_Fe2O3_calc(0.33, wtpc=False)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 10,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    0.501960\n",
                            "PI032-04-02    0.497872\n",
                            "PI041-02-02    0.455355\n",
                            "PI041-03-01    0.507279\n",
                            "PI041-03-03    0.517809\n",
                            "PI041-05-04    0.477988\n",
                            "PI041-05-06    0.492887\n",
                            "PI041-07-01    0.512346\n",
                            "PI041-07-02    0.504972\n",
                            "PI052-01-02    0.511342\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 10,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "mp.configuration.Fe3Fe2_model = \"borisov\"\n",
                "Fe3Fe2_QFM1 = melt.Fe3Fe2(T_K=temperatures, P_bar=P_bar)\n",
                "Fe3Fe2_QFM1"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Changing the fO2 buffer to lower log offset values reduces the amount of Fe3+"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 11,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    0.193495\n",
                            "PI032-04-02    0.191919\n",
                            "PI041-02-02    0.175530\n",
                            "PI041-03-01    0.195545\n",
                            "PI041-03-03    0.199604\n",
                            "PI041-05-04    0.184254\n",
                            "PI041-05-06    0.189997\n",
                            "PI041-07-01    0.197498\n",
                            "PI041-07-02    0.194656\n",
                            "PI052-01-02    0.197111\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 11,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "mp.configuration.dfO2 = 0\n",
                "\n",
                "melt.Fe3Fe2(T_K=temperatures, P_bar=P_bar)"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "With our Fe3+/Fe2+ ratios we can calculate melt FeO and Fe2O3 contents"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 12,
            "metadata": {},
            "outputs": [
                {
                    "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</th>\n",
                            "      <th>Al2O3</th>\n",
                            "      <th>MgO</th>\n",
                            "      <th>CaO</th>\n",
                            "      <th>FeO</th>\n",
                            "      <th>Na2O</th>\n",
                            "      <th>K2O</th>\n",
                            "      <th>MnO</th>\n",
                            "      <th>TiO2</th>\n",
                            "      <th>P2O5</th>\n",
                            "      <th>CO2</th>\n",
                            "      <th>H2O</th>\n",
                            "      <th>F</th>\n",
                            "      <th>S</th>\n",
                            "      <th>Cl</th>\n",
                            "      <th>Fe2O3</th>\n",
                            "      <th>total</th>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>name</th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "      <th></th>\n",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-01</th>\n",
                            "      <td>49.223872</td>\n",
                            "      <td>14.486461</td>\n",
                            "      <td>6.485495</td>\n",
                            "      <td>10.022344</td>\n",
                            "      <td>6.473030</td>\n",
                            "      <td>3.723852</td>\n",
                            "      <td>0.695245</td>\n",
                            "      <td>0.132018</td>\n",
                            "      <td>2.539361</td>\n",
                            "      <td>0.288775</td>\n",
                            "      <td>0.626228</td>\n",
                            "      <td>1.434998</td>\n",
                            "      <td>0.078572</td>\n",
                            "      <td>0.144926</td>\n",
                            "      <td>0.033835</td>\n",
                            "      <td>3.610989</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>48.653453</td>\n",
                            "      <td>15.061559</td>\n",
                            "      <td>6.484793</td>\n",
                            "      <td>9.653176</td>\n",
                            "      <td>6.603239</td>\n",
                            "      <td>3.551329</td>\n",
                            "      <td>0.936866</td>\n",
                            "      <td>0.135407</td>\n",
                            "      <td>2.642842</td>\n",
                            "      <td>0.335096</td>\n",
                            "      <td>0.669884</td>\n",
                            "      <td>1.325994</td>\n",
                            "      <td>0.083572</td>\n",
                            "      <td>0.164789</td>\n",
                            "      <td>0.044377</td>\n",
                            "      <td>3.653623</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>48.950318</td>\n",
                            "      <td>16.889894</td>\n",
                            "      <td>4.844172</td>\n",
                            "      <td>9.151211</td>\n",
                            "      <td>7.009950</td>\n",
                            "      <td>3.775152</td>\n",
                            "      <td>1.073961</td>\n",
                            "      <td>0.152713</td>\n",
                            "      <td>2.794376</td>\n",
                            "      <td>0.559037</td>\n",
                            "      <td>0.462271</td>\n",
                            "      <td>0.653164</td>\n",
                            "      <td>0.047484</td>\n",
                            "      <td>0.067778</td>\n",
                            "      <td>0.021082</td>\n",
                            "      <td>3.547435</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>45.756266</td>\n",
                            "      <td>15.690078</td>\n",
                            "      <td>6.882046</td>\n",
                            "      <td>10.952271</td>\n",
                            "      <td>7.122418</td>\n",
                            "      <td>3.333006</td>\n",
                            "      <td>1.140246</td>\n",
                            "      <td>0.111666</td>\n",
                            "      <td>3.140617</td>\n",
                            "      <td>0.549772</td>\n",
                            "      <td>0.794506</td>\n",
                            "      <td>0.292161</td>\n",
                            "      <td>0.079179</td>\n",
                            "      <td>0.086514</td>\n",
                            "      <td>0.053905</td>\n",
                            "      <td>4.015349</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>45.125352</td>\n",
                            "      <td>15.843528</td>\n",
                            "      <td>6.803334</td>\n",
                            "      <td>11.128914</td>\n",
                            "      <td>7.195461</td>\n",
                            "      <td>3.403370</td>\n",
                            "      <td>1.162706</td>\n",
                            "      <td>0.088530</td>\n",
                            "      <td>3.248928</td>\n",
                            "      <td>0.515743</td>\n",
                            "      <td>0.817709</td>\n",
                            "      <td>0.309840</td>\n",
                            "      <td>0.081374</td>\n",
                            "      <td>0.079165</td>\n",
                            "      <td>0.055309</td>\n",
                            "      <td>4.140735</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-04</th>\n",
                            "      <td>47.550926</td>\n",
                            "      <td>18.482696</td>\n",
                            "      <td>3.857219</td>\n",
                            "      <td>9.344093</td>\n",
                            "      <td>6.485652</td>\n",
                            "      <td>4.573285</td>\n",
                            "      <td>1.597563</td>\n",
                            "      <td>0.137275</td>\n",
                            "      <td>2.472596</td>\n",
                            "      <td>0.820543</td>\n",
                            "      <td>0.507178</td>\n",
                            "      <td>0.459036</td>\n",
                            "      <td>0.087262</td>\n",
                            "      <td>0.120753</td>\n",
                            "      <td>0.058686</td>\n",
                            "      <td>3.445239</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-06</th>\n",
                            "      <td>46.169509</td>\n",
                            "      <td>16.905232</td>\n",
                            "      <td>4.720217</td>\n",
                            "      <td>8.888523</td>\n",
                            "      <td>7.750329</td>\n",
                            "      <td>3.986434</td>\n",
                            "      <td>1.411383</td>\n",
                            "      <td>0.166960</td>\n",
                            "      <td>3.620062</td>\n",
                            "      <td>0.617108</td>\n",
                            "      <td>0.637611</td>\n",
                            "      <td>0.583491</td>\n",
                            "      <td>0.107004</td>\n",
                            "      <td>0.127627</td>\n",
                            "      <td>0.063132</td>\n",
                            "      <td>4.245378</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-01</th>\n",
                            "      <td>45.661478</td>\n",
                            "      <td>15.395014</td>\n",
                            "      <td>6.706579</td>\n",
                            "      <td>9.781336</td>\n",
                            "      <td>7.600286</td>\n",
                            "      <td>3.164057</td>\n",
                            "      <td>1.285957</td>\n",
                            "      <td>0.144360</td>\n",
                            "      <td>3.570197</td>\n",
                            "      <td>0.560783</td>\n",
                            "      <td>0.472711</td>\n",
                            "      <td>1.031699</td>\n",
                            "      <td>0.075901</td>\n",
                            "      <td>0.165164</td>\n",
                            "      <td>0.056926</td>\n",
                            "      <td>4.327553</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-02</th>\n",
                            "      <td>45.674476</td>\n",
                            "      <td>15.593199</td>\n",
                            "      <td>6.644080</td>\n",
                            "      <td>10.085505</td>\n",
                            "      <td>7.619363</td>\n",
                            "      <td>3.193726</td>\n",
                            "      <td>1.361936</td>\n",
                            "      <td>0.134466</td>\n",
                            "      <td>3.539037</td>\n",
                            "      <td>0.616858</td>\n",
                            "      <td>0.372665</td>\n",
                            "      <td>0.617027</td>\n",
                            "      <td>0.073670</td>\n",
                            "      <td>0.140577</td>\n",
                            "      <td>0.057439</td>\n",
                            "      <td>4.275978</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI052-01-02</th>\n",
                            "      <td>49.163316</td>\n",
                            "      <td>17.092713</td>\n",
                            "      <td>3.765547</td>\n",
                            "      <td>10.425720</td>\n",
                            "      <td>5.541869</td>\n",
                            "      <td>4.947634</td>\n",
                            "      <td>1.539288</td>\n",
                            "      <td>0.235204</td>\n",
                            "      <td>1.771429</td>\n",
                            "      <td>0.687744</td>\n",
                            "      <td>0.289378</td>\n",
                            "      <td>1.127454</td>\n",
                            "      <td>0.082551</td>\n",
                            "      <td>0.126918</td>\n",
                            "      <td>0.053913</td>\n",
                            "      <td>3.149322</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "                  SiO2      Al2O3       MgO        CaO       FeO      Na2O  \\\n",
                            "name                                                                         \n",
                            "PI032-04-01  49.223872  14.486461  6.485495  10.022344  6.473030  3.723852   \n",
                            "PI032-04-02  48.653453  15.061559  6.484793   9.653176  6.603239  3.551329   \n",
                            "PI041-02-02  48.950318  16.889894  4.844172   9.151211  7.009950  3.775152   \n",
                            "PI041-03-01  45.756266  15.690078  6.882046  10.952271  7.122418  3.333006   \n",
                            "PI041-03-03  45.125352  15.843528  6.803334  11.128914  7.195461  3.403370   \n",
                            "PI041-05-04  47.550926  18.482696  3.857219   9.344093  6.485652  4.573285   \n",
                            "PI041-05-06  46.169509  16.905232  4.720217   8.888523  7.750329  3.986434   \n",
                            "PI041-07-01  45.661478  15.395014  6.706579   9.781336  7.600286  3.164057   \n",
                            "PI041-07-02  45.674476  15.593199  6.644080  10.085505  7.619363  3.193726   \n",
                            "PI052-01-02  49.163316  17.092713  3.765547  10.425720  5.541869  4.947634   \n",
                            "\n",
                            "                  K2O       MnO      TiO2      P2O5       CO2       H2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.695245  0.132018  2.539361  0.288775  0.626228  1.434998   \n",
                            "PI032-04-02  0.936866  0.135407  2.642842  0.335096  0.669884  1.325994   \n",
                            "PI041-02-02  1.073961  0.152713  2.794376  0.559037  0.462271  0.653164   \n",
                            "PI041-03-01  1.140246  0.111666  3.140617  0.549772  0.794506  0.292161   \n",
                            "PI041-03-03  1.162706  0.088530  3.248928  0.515743  0.817709  0.309840   \n",
                            "PI041-05-04  1.597563  0.137275  2.472596  0.820543  0.507178  0.459036   \n",
                            "PI041-05-06  1.411383  0.166960  3.620062  0.617108  0.637611  0.583491   \n",
                            "PI041-07-01  1.285957  0.144360  3.570197  0.560783  0.472711  1.031699   \n",
                            "PI041-07-02  1.361936  0.134466  3.539037  0.616858  0.372665  0.617027   \n",
                            "PI052-01-02  1.539288  0.235204  1.771429  0.687744  0.289378  1.127454   \n",
                            "\n",
                            "                    F         S        Cl     Fe2O3  total  \n",
                            "name                                                        \n",
                            "PI032-04-01  0.078572  0.144926  0.033835  3.610989  100.0  \n",
                            "PI032-04-02  0.083572  0.164789  0.044377  3.653623  100.0  \n",
                            "PI041-02-02  0.047484  0.067778  0.021082  3.547435  100.0  \n",
                            "PI041-03-01  0.079179  0.086514  0.053905  4.015349  100.0  \n",
                            "PI041-03-03  0.081374  0.079165  0.055309  4.140735  100.0  \n",
                            "PI041-05-04  0.087262  0.120753  0.058686  3.445239  100.0  \n",
                            "PI041-05-06  0.107004  0.127627  0.063132  4.245378  100.0  \n",
                            "PI041-07-01  0.075901  0.165164  0.056926  4.327553  100.0  \n",
                            "PI041-07-02  0.073670  0.140577  0.057439  4.275978  100.0  \n",
                            "PI052-01-02  0.082551  0.126918  0.053913  3.149322  100.0  "
                        ]
                    },
                    "execution_count": 12,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.FeO_Fe2O3_calc(Fe3Fe2=Fe3Fe2_QFM1)"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Our melts also contain H2O and CO2, so let's calculate volatile saturation pressures. In the configuration we see that we're currently using the Iacono-Marziano et al. (2012) model with mixed CO2-H2O fluids:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 13,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "\n",
                        "################ MagmaPandas ################\n",
                        "#############################################\n",
                        "General settings_____________________________\n",
                        "fO2 buffer................................QFM\n",
                        "ΔfO2........................................0\n",
                        "Melt Fe3+/Fe2+........................borisov\n",
                        "Kd Fe-Mg ol-melt.......................toplis\n",
                        "Melt thermometer...............putirka2008_16\n",
                        "Volatile solubility model......IaconoMarziano\n",
                        "Volatile species........................mixed\n",
                        "#############################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "print(mp.configuration)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 14,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "Saturation pressure...    |█████████████████████████| 100% [10/10] in 1.0s (5.59\n"
                    ]
                },
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    5859.560466\n",
                            "PI032-04-02    6071.786862\n",
                            "PI041-02-02    4791.149912\n",
                            "PI041-03-01    6461.985990\n",
                            "PI041-03-03    6339.842577\n",
                            "PI041-05-04    4118.352036\n",
                            "PI041-05-06    5170.724099\n",
                            "PI041-07-01    4504.675250\n",
                            "PI041-07-02    3819.965205\n",
                            "PI052-01-02    2590.928144\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 14,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "pressures_IM2012 = melt.volatile_saturation_pressure(T_K=temperatures)\n",
                "pressures_IM2012"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Lets change the volatile solubility model to Allison et al. (2022):"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 15,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "\n",
                        "################ MagmaPandas ################\n",
                        "#############################################\n",
                        "General settings_____________________________\n",
                        "fO2 buffer................................QFM\n",
                        "ΔfO2........................................0\n",
                        "Melt Fe3+/Fe2+........................borisov\n",
                        "Kd Fe-Mg ol-melt.......................toplis\n",
                        "Melt thermometer...............putirka2008_16\n",
                        "Volatile solubility model.........Allison2022\n",
                        "Volatile species........................mixed\n",
                        "#############################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "mp.configuration.volatile_solubility = 'Allison2022'\n",
                "print(mp.configuration)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 16,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "Saturation pressure...    |█████████████████████████| 100% [10/10] in 0.6s (15.7\n"
                    ]
                },
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    4762.967014\n",
                            "PI032-04-02    5382.216127\n",
                            "PI041-02-02    4898.391782\n",
                            "PI041-03-01    5839.864575\n",
                            "PI041-03-03    6016.042165\n",
                            "PI041-05-04    5258.315488\n",
                            "PI041-05-06    5827.032917\n",
                            "PI041-07-01    4519.918367\n",
                            "PI041-07-02    3925.172944\n",
                            "PI052-01-02    2597.606572\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 16,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "pressures_A22 = melt.volatile_saturation_pressure(T_K=temperatures)\n",
                "pressures_A22"
            ]
        }
    ],
    "metadata": {
        "kernelspec": {
            "display_name": "py310",
            "language": "python",
            "name": "python3"
        },
        "language_info": {
            "codemirror_mode": {
                "name": "ipython",
                "version": 3
            },
            "file_extension": ".py",
            "mimetype": "text/x-python",
            "name": "python",
            "nbconvert_exporter": "python",
            "pygments_lexer": "ipython3",
            "version": "3.10.13"
        }
    },
    "nbformat": 4,
    "nbformat_minor": 2
}