{
    "cells": [
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "# Melt basics"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 27,
            "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": 28,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/html": [
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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>99</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     99  \n",
                            "PI041-03-03  0.081713  0.079495  0.055540    100  "
                        ]
                    },
                    "execution_count": 28,
                    "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",
                "- density,\n",
                "- viscosity\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": 29,
            "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+.........................borisov2018\n",
                        "Kd Fe-Mg ol-melt........................toplis2005\n",
                        "Melt thermometer....................putirka2008_16\n",
                        "Volatile solubility model.......iaconomarziano2012\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": 30,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    1441.689112\n",
                            "PI032-04-02    1438.624308\n",
                            "PI041-02-02    1395.139632\n",
                            "PI041-03-01    1442.484997\n",
                            "PI041-03-03    1441.510214\n",
                            "PI041-05-04    1370.343045\n",
                            "PI041-05-06    1399.939176\n",
                            "PI041-07-01    1440.598613\n",
                            "PI041-07-02    1439.236321\n",
                            "PI052-01-02    1368.655861\n",
                            "Name: T_K, dtype: float64"
                        ]
                    },
                    "execution_count": 30,
                    "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": 31,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    1441.689112\n",
                            "PI032-04-02    1438.624308\n",
                            "PI041-02-02    1395.139632\n",
                            "PI041-03-01    1442.484997\n",
                            "PI041-03-03    1441.510214\n",
                            "PI041-05-04    1370.343045\n",
                            "PI041-05-06    1399.939176\n",
                            "PI041-07-01    1440.598613\n",
                            "PI041-07-02    1439.236321\n",
                            "PI052-01-02    1368.655861\n",
                            "Name: T_K, dtype: float64"
                        ]
                    },
                    "execution_count": 31,
                    "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": 32,
            "metadata": {},
            "outputs": [
                {
                    "data": {
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                            "\n",
                            "    .dataframe thead th {\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>99</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     99  \n",
                            "PI041-03-03  0.081713  0.079495  0.055540    100  "
                        ]
                    },
                    "execution_count": 32,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.head()"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 33,
            "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+.........................borisov2018\n",
                        "Kd Fe-Mg ol-melt........................toplis2005\n",
                        "Melt thermometer....................putirka2008_16\n",
                        "Volatile solubility model.......iaconomarziano2012\n",
                        "Volatile species.............................mixed\n",
                        "##################################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "print(mp.configuration)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 34,
            "metadata": {},
            "outputs": [],
            "source": [
                "moles = melt.moles()"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 35,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/html": [
                            "<div>\n",
                            "<style scoped>\n",
                            "    .dataframe tbody tr th:only-of-type {\n",
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                            "    }\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": 35,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "moles.FeO_Fe2O3_calc(0.33, wtpc=False)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 36,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    0.192937\n",
                            "PI032-04-02    0.190789\n",
                            "PI041-02-02    0.173552\n",
                            "PI041-03-01    0.192178\n",
                            "PI041-03-03    0.196175\n",
                            "PI041-05-04    0.181691\n",
                            "PI041-05-06    0.187878\n",
                            "PI041-07-01    0.195070\n",
                            "PI041-07-02    0.191716\n",
                            "PI052-01-02    0.195356\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 36,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "mp.configuration.Fe3Fe2_model = \"borisov2018\"\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": 37,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    0.192937\n",
                            "PI032-04-02    0.190789\n",
                            "PI041-02-02    0.173552\n",
                            "PI041-03-01    0.192178\n",
                            "PI041-03-03    0.196175\n",
                            "PI041-05-04    0.181691\n",
                            "PI041-05-06    0.187878\n",
                            "PI041-07-01    0.195070\n",
                            "PI041-07-02    0.191716\n",
                            "PI052-01-02    0.195356\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 37,
                    "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": 38,
            "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>49.315947</td>\n",
                            "      <td>14.513559</td>\n",
                            "      <td>6.497627</td>\n",
                            "      <td>10.041091</td>\n",
                            "      <td>8.165077</td>\n",
                            "      <td>3.730818</td>\n",
                            "      <td>0.696545</td>\n",
                            "      <td>0.132265</td>\n",
                            "      <td>2.544111</td>\n",
                            "      <td>0.289315</td>\n",
                            "      <td>0.627400</td>\n",
                            "      <td>1.437682</td>\n",
                            "      <td>0.078719</td>\n",
                            "      <td>0.145197</td>\n",
                            "      <td>0.033898</td>\n",
                            "      <td>1.750750</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>48.745878</td>\n",
                            "      <td>15.090171</td>\n",
                            "      <td>6.497111</td>\n",
                            "      <td>9.671513</td>\n",
                            "      <td>8.321875</td>\n",
                            "      <td>3.558075</td>\n",
                            "      <td>0.938646</td>\n",
                            "      <td>0.135665</td>\n",
                            "      <td>2.647862</td>\n",
                            "      <td>0.335733</td>\n",
                            "      <td>0.671157</td>\n",
                            "      <td>1.328513</td>\n",
                            "      <td>0.083731</td>\n",
                            "      <td>0.165102</td>\n",
                            "      <td>0.044461</td>\n",
                            "      <td>1.764507</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>49.042236</td>\n",
                            "      <td>16.921610</td>\n",
                            "      <td>4.853269</td>\n",
                            "      <td>9.168395</td>\n",
                            "      <td>8.709566</td>\n",
                            "      <td>3.782241</td>\n",
                            "      <td>1.075977</td>\n",
                            "      <td>0.153000</td>\n",
                            "      <td>2.799624</td>\n",
                            "      <td>0.560087</td>\n",
                            "      <td>0.463139</td>\n",
                            "      <td>0.654390</td>\n",
                            "      <td>0.047573</td>\n",
                            "      <td>0.067906</td>\n",
                            "      <td>0.021122</td>\n",
                            "      <td>1.679865</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>45.852377</td>\n",
                            "      <td>15.723034</td>\n",
                            "      <td>6.896501</td>\n",
                            "      <td>10.975276</td>\n",
                            "      <td>9.023837</td>\n",
                            "      <td>3.340007</td>\n",
                            "      <td>1.142641</td>\n",
                            "      <td>0.111900</td>\n",
                            "      <td>3.147214</td>\n",
                            "      <td>0.550926</td>\n",
                            "      <td>0.796175</td>\n",
                            "      <td>0.292775</td>\n",
                            "      <td>0.079345</td>\n",
                            "      <td>0.086695</td>\n",
                            "      <td>0.054018</td>\n",
                            "      <td>1.927276</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>45.222774</td>\n",
                            "      <td>15.877733</td>\n",
                            "      <td>6.818022</td>\n",
                            "      <td>11.152940</td>\n",
                            "      <td>9.149930</td>\n",
                            "      <td>3.410718</td>\n",
                            "      <td>1.165216</td>\n",
                            "      <td>0.088721</td>\n",
                            "      <td>3.255942</td>\n",
                            "      <td>0.516856</td>\n",
                            "      <td>0.819475</td>\n",
                            "      <td>0.310509</td>\n",
                            "      <td>0.081549</td>\n",
                            "      <td>0.079336</td>\n",
                            "      <td>0.055429</td>\n",
                            "      <td>1.994848</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-04</th>\n",
                            "      <td>47.637183</td>\n",
                            "      <td>18.516223</td>\n",
                            "      <td>3.864216</td>\n",
                            "      <td>9.361043</td>\n",
                            "      <td>8.126579</td>\n",
                            "      <td>4.581581</td>\n",
                            "      <td>1.600461</td>\n",
                            "      <td>0.137524</td>\n",
                            "      <td>2.477081</td>\n",
                            "      <td>0.822031</td>\n",
                            "      <td>0.508098</td>\n",
                            "      <td>0.459869</td>\n",
                            "      <td>0.087420</td>\n",
                            "      <td>0.120972</td>\n",
                            "      <td>0.058793</td>\n",
                            "      <td>1.640927</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-06</th>\n",
                            "      <td>46.272040</td>\n",
                            "      <td>16.942774</td>\n",
                            "      <td>4.730699</td>\n",
                            "      <td>8.908262</td>\n",
                            "      <td>9.761997</td>\n",
                            "      <td>3.995287</td>\n",
                            "      <td>1.414517</td>\n",
                            "      <td>0.167331</td>\n",
                            "      <td>3.628101</td>\n",
                            "      <td>0.618478</td>\n",
                            "      <td>0.639027</td>\n",
                            "      <td>0.584787</td>\n",
                            "      <td>0.107242</td>\n",
                            "      <td>0.127910</td>\n",
                            "      <td>0.063273</td>\n",
                            "      <td>2.038276</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-01</th>\n",
                            "      <td>45.764297</td>\n",
                            "      <td>15.429679</td>\n",
                            "      <td>6.721680</td>\n",
                            "      <td>9.803361</td>\n",
                            "      <td>9.639725</td>\n",
                            "      <td>3.171182</td>\n",
                            "      <td>1.288853</td>\n",
                            "      <td>0.144685</td>\n",
                            "      <td>3.578237</td>\n",
                            "      <td>0.562046</td>\n",
                            "      <td>0.473776</td>\n",
                            "      <td>1.034022</td>\n",
                            "      <td>0.076072</td>\n",
                            "      <td>0.165536</td>\n",
                            "      <td>0.057054</td>\n",
                            "      <td>2.089796</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-02</th>\n",
                            "      <td>45.776560</td>\n",
                            "      <td>15.628050</td>\n",
                            "      <td>6.658930</td>\n",
                            "      <td>10.108046</td>\n",
                            "      <td>9.643705</td>\n",
                            "      <td>3.200864</td>\n",
                            "      <td>1.364980</td>\n",
                            "      <td>0.134766</td>\n",
                            "      <td>3.546947</td>\n",
                            "      <td>0.618237</td>\n",
                            "      <td>0.373498</td>\n",
                            "      <td>0.618406</td>\n",
                            "      <td>0.073834</td>\n",
                            "      <td>0.140891</td>\n",
                            "      <td>0.057567</td>\n",
                            "      <td>2.054718</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI052-01-02</th>\n",
                            "      <td>49.243641</td>\n",
                            "      <td>17.120640</td>\n",
                            "      <td>3.771699</td>\n",
                            "      <td>10.442754</td>\n",
                            "      <td>7.018285</td>\n",
                            "      <td>4.955718</td>\n",
                            "      <td>1.541803</td>\n",
                            "      <td>0.235589</td>\n",
                            "      <td>1.774323</td>\n",
                            "      <td>0.688868</td>\n",
                            "      <td>0.289850</td>\n",
                            "      <td>1.129296</td>\n",
                            "      <td>0.082686</td>\n",
                            "      <td>0.127125</td>\n",
                            "      <td>0.054001</td>\n",
                            "      <td>1.523722</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  49.315947  14.513559  6.497627  10.041091  8.165077  3.730818   \n",
                            "PI032-04-02  48.745878  15.090171  6.497111   9.671513  8.321875  3.558075   \n",
                            "PI041-02-02  49.042236  16.921610  4.853269   9.168395  8.709566  3.782241   \n",
                            "PI041-03-01  45.852377  15.723034  6.896501  10.975276  9.023837  3.340007   \n",
                            "PI041-03-03  45.222774  15.877733  6.818022  11.152940  9.149930  3.410718   \n",
                            "PI041-05-04  47.637183  18.516223  3.864216   9.361043  8.126579  4.581581   \n",
                            "PI041-05-06  46.272040  16.942774  4.730699   8.908262  9.761997  3.995287   \n",
                            "PI041-07-01  45.764297  15.429679  6.721680   9.803361  9.639725  3.171182   \n",
                            "PI041-07-02  45.776560  15.628050  6.658930  10.108046  9.643705  3.200864   \n",
                            "PI052-01-02  49.243641  17.120640  3.771699  10.442754  7.018285  4.955718   \n",
                            "\n",
                            "                  K2O       MnO      TiO2      P2O5       CO2       H2O  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.696545  0.132265  2.544111  0.289315  0.627400  1.437682   \n",
                            "PI032-04-02  0.938646  0.135665  2.647862  0.335733  0.671157  1.328513   \n",
                            "PI041-02-02  1.075977  0.153000  2.799624  0.560087  0.463139  0.654390   \n",
                            "PI041-03-01  1.142641  0.111900  3.147214  0.550926  0.796175  0.292775   \n",
                            "PI041-03-03  1.165216  0.088721  3.255942  0.516856  0.819475  0.310509   \n",
                            "PI041-05-04  1.600461  0.137524  2.477081  0.822031  0.508098  0.459869   \n",
                            "PI041-05-06  1.414517  0.167331  3.628101  0.618478  0.639027  0.584787   \n",
                            "PI041-07-01  1.288853  0.144685  3.578237  0.562046  0.473776  1.034022   \n",
                            "PI041-07-02  1.364980  0.134766  3.546947  0.618237  0.373498  0.618406   \n",
                            "PI052-01-02  1.541803  0.235589  1.774323  0.688868  0.289850  1.129296   \n",
                            "\n",
                            "                    F         S        Cl     Fe2O3  total  \n",
                            "name                                                        \n",
                            "PI032-04-01  0.078719  0.145197  0.033898  1.750750  100.0  \n",
                            "PI032-04-02  0.083731  0.165102  0.044461  1.764507  100.0  \n",
                            "PI041-02-02  0.047573  0.067906  0.021122  1.679865  100.0  \n",
                            "PI041-03-01  0.079345  0.086695  0.054018  1.927276  100.0  \n",
                            "PI041-03-03  0.081549  0.079336  0.055429  1.994848  100.0  \n",
                            "PI041-05-04  0.087420  0.120972  0.058793  1.640927  100.0  \n",
                            "PI041-05-06  0.107242  0.127910  0.063273  2.038276  100.0  \n",
                            "PI041-07-01  0.076072  0.165536  0.057054  2.089796  100.0  \n",
                            "PI041-07-02  0.073834  0.140891  0.057567  2.054718  100.0  \n",
                            "PI052-01-02  0.082686  0.127125  0.054001  1.523722  100.0  "
                        ]
                    },
                    "execution_count": 38,
                    "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": 39,
            "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+.........................borisov2018\n",
                        "Kd Fe-Mg ol-melt........................toplis2005\n",
                        "Melt thermometer....................putirka2008_16\n",
                        "Volatile solubility model.......iaconomarziano2012\n",
                        "Volatile species.............................mixed\n",
                        "##################################################\n",
                        "\n"
                    ]
                }
            ],
            "source": [
                "print(mp.configuration)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 40,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "Saturation pressure...    |█████████████████████████| 100% [10/10] in 2.5s (3.17\n"
                    ]
                },
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    5853.465872\n",
                            "PI032-04-02    6504.086975\n",
                            "PI041-02-02    4772.936412\n",
                            "PI041-03-01    6417.666636\n",
                            "PI041-03-03    6296.956179\n",
                            "PI041-05-04    4100.520755\n",
                            "PI041-05-06    5150.179572\n",
                            "PI041-07-01    4776.667586\n",
                            "PI041-07-02    3804.242787\n",
                            "PI052-01-02    2586.324019\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 40,
                    "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": 41,
            "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+.........................borisov2018\n",
                        "Kd Fe-Mg ol-melt........................toplis2005\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": 42,
            "metadata": {},
            "outputs": [
                {
                    "name": "stdout",
                    "output_type": "stream",
                    "text": [
                        "Saturation pressure...    |█████████████████████████| 100% [10/10] in 1.1s (8.67\n"
                    ]
                },
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-04-01    4759.038948\n",
                            "PI032-04-02    5370.482770\n",
                            "PI041-02-02    4878.423290\n",
                            "PI041-03-01    5792.580142\n",
                            "PI041-03-03    5976.245167\n",
                            "PI041-05-04    5231.131109\n",
                            "PI041-05-06    5797.897481\n",
                            "PI041-07-01    4503.986268\n",
                            "PI041-07-02    3904.017937\n",
                            "PI052-01-02    2594.307474\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 42,
                    "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": "3.10.0"
        }
    },
    "nbformat": 4,
    "nbformat_minor": 2
}