{
    "cells": [
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "# MagmaFrame basics"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 2,
            "metadata": {},
            "outputs": [],
            "source": [
                "import MagmaPandas as mp\n",
                "import pandas as pd"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "You read in .csv files with the read functions. Each phase has it's own read function, e.g. *read_melt()*, and MagmaPandas currently supports melt, olivine, clinopyroxene and plagioclase.\n",
                "\n",
                "All read functions eventually call *pandas.read_csv()*, where all keyword arguments get passed. The read functions expect all data to be in oxide wt. %, but anions can be kept as elements."
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 3,
            "metadata": {},
            "outputs": [],
            "source": [
                "melt_file = \"./data/melts.csv\"\n",
                "olivine_file = \"./data/olivines.csv\"\n",
                "\n",
                "melt = mp.read_melt(melt_file, index_col=[\"name\"])\n",
                "olivine = mp.read_olivine(olivine_file, index_col=[\"name\"])\n"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Data can also be read directly to a MagmaFrame, using the same syntax as pandas DataFrames, with the exception that datatype ('*cation*', '*oxide*') and units ('*mol fraction*', '*wt. %*', '*ppm*')) need to be specified.\n",
                "\n",
                "Currently available MagmaFrames are *MagmaFrame*, *Melt*, *Olivine*, *Clinopyroxene*, and *Plagioclase*."
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 4,
            "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>FeO</th>\n",
                            "      <th>MgO</th>\n",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>ol_1</th>\n",
                            "      <td>38.5</td>\n",
                            "      <td>16.0</td>\n",
                            "      <td>44.4</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>ol_2</th>\n",
                            "      <td>37.9</td>\n",
                            "      <td>15.9</td>\n",
                            "      <td>44.3</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "      SiO2   FeO   MgO\n",
                            "ol_1  38.5  16.0  44.4\n",
                            "ol_2  37.9  15.9  44.3"
                        ]
                    },
                    "execution_count": 4,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "mp.Olivine({\"SiO2\": [38.5, 37.9], \"FeO\": [16.0, 15.9], \"MgO\": [44.4, 44.3]}, datatype=\"oxide\", units=\"wt. %\", index=[\"ol_1\", \"ol_2\"])"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "MagmaFrames and MagmaSeries have the underlying structure of pandas DataFrames and Series and can use all of their methods:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 5,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "(True, True)"
                        ]
                    },
                    "execution_count": 5,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "isinstance(melt, pd.DataFrame), isinstance(melt.iloc[0], pd.Series)"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 6,
            "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",
                            "    </tr>\n",
                            "  </thead>\n",
                            "  <tbody>\n",
                            "    <tr>\n",
                            "      <th>count</th>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.000000</td>\n",
                            "      <td>10.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>mean</th>\n",
                            "      <td>47.372314</td>\n",
                            "      <td>16.205420</td>\n",
                            "      <td>5.741570</td>\n",
                            "      <td>9.981250</td>\n",
                            "      <td>10.436615</td>\n",
                            "      <td>3.779319</td>\n",
                            "      <td>1.225155</td>\n",
                            "      <td>0.144397</td>\n",
                            "      <td>2.945412</td>\n",
                            "      <td>0.557252</td>\n",
                            "      <td>0.567206</td>\n",
                            "      <td>0.786400</td>\n",
                            "      <td>0.079962</td>\n",
                            "      <td>0.122889</td>\n",
                            "      <td>0.050053</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>std</th>\n",
                            "      <td>1.665998</td>\n",
                            "      <td>1.183514</td>\n",
                            "      <td>1.279253</td>\n",
                            "      <td>0.740269</td>\n",
                            "      <td>1.042155</td>\n",
                            "      <td>0.592292</td>\n",
                            "      <td>0.278210</td>\n",
                            "      <td>0.038657</td>\n",
                            "      <td>0.600600</td>\n",
                            "      <td>0.155661</td>\n",
                            "      <td>0.174596</td>\n",
                            "      <td>0.416988</td>\n",
                            "      <td>0.014664</td>\n",
                            "      <td>0.034545</td>\n",
                            "      <td>0.013133</td>\n",
                            "      <td>0.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>min</th>\n",
                            "      <td>45.313339</td>\n",
                            "      <td>14.539062</td>\n",
                            "      <td>3.775658</td>\n",
                            "      <td>8.926491</td>\n",
                            "      <td>8.398151</td>\n",
                            "      <td>3.177835</td>\n",
                            "      <td>0.697769</td>\n",
                            "      <td>0.088899</td>\n",
                            "      <td>1.776185</td>\n",
                            "      <td>0.289823</td>\n",
                            "      <td>0.290155</td>\n",
                            "      <td>0.293341</td>\n",
                            "      <td>0.047654</td>\n",
                            "      <td>0.068020</td>\n",
                            "      <td>0.021157</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>25%</th>\n",
                            "      <td>45.888515</td>\n",
                            "      <td>15.511612</td>\n",
                            "      <td>4.770648</td>\n",
                            "      <td>9.454504</td>\n",
                            "      <td>9.799938</td>\n",
                            "      <td>3.364238</td>\n",
                            "      <td>1.094556</td>\n",
                            "      <td>0.133134</td>\n",
                            "      <td>2.574574</td>\n",
                            "      <td>0.526417</td>\n",
                            "      <td>0.466633</td>\n",
                            "      <td>0.491966</td>\n",
                            "      <td>0.076888</td>\n",
                            "      <td>0.095440</td>\n",
                            "      <td>0.046920</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>50%</th>\n",
                            "      <td>47.041178</td>\n",
                            "      <td>15.831492</td>\n",
                            "      <td>6.508831</td>\n",
                            "      <td>9.941332</td>\n",
                            "      <td>10.508595</td>\n",
                            "      <td>3.650875</td>\n",
                            "      <td>1.229554</td>\n",
                            "      <td>0.136828</td>\n",
                            "      <td>2.978823</td>\n",
                            "      <td>0.562128</td>\n",
                            "      <td>0.568718</td>\n",
                            "      <td>0.637588</td>\n",
                            "      <td>0.080606</td>\n",
                            "      <td>0.127715</td>\n",
                            "      <td>0.054831</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>75%</th>\n",
                            "      <td>49.051739</td>\n",
                            "      <td>16.970617</td>\n",
                            "      <td>6.720004</td>\n",
                            "      <td>10.372511</td>\n",
                            "      <td>11.378910</td>\n",
                            "      <td>3.949751</td>\n",
                            "      <td>1.405008</td>\n",
                            "      <td>0.151190</td>\n",
                            "      <td>3.481313</td>\n",
                            "      <td>0.619686</td>\n",
                            "      <td>0.664343</td>\n",
                            "      <td>1.106909</td>\n",
                            "      <td>0.083603</td>\n",
                            "      <td>0.144384</td>\n",
                            "      <td>0.057558</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>max</th>\n",
                            "      <td>49.402603</td>\n",
                            "      <td>18.546715</td>\n",
                            "      <td>6.909844</td>\n",
                            "      <td>11.175276</td>\n",
                            "      <td>11.619787</td>\n",
                            "      <td>4.960919</td>\n",
                            "      <td>1.603096</td>\n",
                            "      <td>0.235836</td>\n",
                            "      <td>3.635525</td>\n",
                            "      <td>0.823385</td>\n",
                            "      <td>0.821116</td>\n",
                            "      <td>1.440208</td>\n",
                            "      <td>0.107461</td>\n",
                            "      <td>0.165884</td>\n",
                            "      <td>0.063402</td>\n",
                            "      <td>100.0</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "            SiO2      Al2O3        MgO        CaO        FeO       Na2O  \\\n",
                            "count  10.000000  10.000000  10.000000  10.000000  10.000000  10.000000   \n",
                            "mean   47.372314  16.205420   5.741570   9.981250  10.436615   3.779319   \n",
                            "std     1.665998   1.183514   1.279253   0.740269   1.042155   0.592292   \n",
                            "min    45.313339  14.539062   3.775658   8.926491   8.398151   3.177835   \n",
                            "25%    45.888515  15.511612   4.770648   9.454504   9.799938   3.364238   \n",
                            "50%    47.041178  15.831492   6.508831   9.941332  10.508595   3.650875   \n",
                            "75%    49.051739  16.970617   6.720004  10.372511  11.378910   3.949751   \n",
                            "max    49.402603  18.546715   6.909844  11.175276  11.619787   4.960919   \n",
                            "\n",
                            "             K2O        MnO       TiO2       P2O5        CO2        H2O  \\\n",
                            "count  10.000000  10.000000  10.000000  10.000000  10.000000  10.000000   \n",
                            "mean    1.225155   0.144397   2.945412   0.557252   0.567206   0.786400   \n",
                            "std     0.278210   0.038657   0.600600   0.155661   0.174596   0.416988   \n",
                            "min     0.697769   0.088899   1.776185   0.289823   0.290155   0.293341   \n",
                            "25%     1.094556   0.133134   2.574574   0.526417   0.466633   0.491966   \n",
                            "50%     1.229554   0.136828   2.978823   0.562128   0.568718   0.637588   \n",
                            "75%     1.405008   0.151190   3.481313   0.619686   0.664343   1.106909   \n",
                            "max     1.603096   0.235836   3.635525   0.823385   0.821116   1.440208   \n",
                            "\n",
                            "               F          S         Cl  total  \n",
                            "count  10.000000  10.000000  10.000000   10.0  \n",
                            "mean    0.079962   0.122889   0.050053  100.0  \n",
                            "std     0.014664   0.034545   0.013133    0.0  \n",
                            "min     0.047654   0.068020   0.021157  100.0  \n",
                            "25%     0.076888   0.095440   0.046920  100.0  \n",
                            "50%     0.080606   0.127715   0.054831  100.0  \n",
                            "75%     0.083603   0.144384   0.057558  100.0  \n",
                            "max     0.107461   0.165884   0.063402  100.0  "
                        ]
                    },
                    "execution_count": 6,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.describe()"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 7,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "name\n",
                            "PI032-01-04    60.431599\n",
                            "PI032-02-01    60.230499\n",
                            "PI032-02-03    60.134102\n",
                            "PI032-03-01    60.052002\n",
                            "PI032-04-01    60.175400\n",
                            "PI032-04-02    59.365799\n",
                            "PI032-04-03    59.394402\n",
                            "PI032-05-01    58.552601\n",
                            "PI041-02-01    61.860100\n",
                            "PI041-02-02    61.831001\n",
                            "dtype: float32"
                        ]
                    },
                    "execution_count": 7,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "olivine[[\"FeO\", \"MgO\"]].sum(axis=1)"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "MagmaFrames have extra functionality for easy processing of geochemical data. "
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "The *elements* and *weights* attributes store the names and atomic weights of all elements in the dataset as lists and Series:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 8,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "['SiO2',\n",
                            " 'Al2O3',\n",
                            " 'MgO',\n",
                            " 'CaO',\n",
                            " 'FeO',\n",
                            " 'Na2O',\n",
                            " 'K2O',\n",
                            " 'MnO',\n",
                            " 'TiO2',\n",
                            " 'P2O5',\n",
                            " 'CO2',\n",
                            " 'H2O',\n",
                            " 'F',\n",
                            " 'S',\n",
                            " 'Cl']"
                        ]
                    },
                    "execution_count": 8,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.elements"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 9,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "SiO2      60.084\n",
                            "Al2O3    101.961\n",
                            "MgO       40.304\n",
                            "CaO       56.077\n",
                            "FeO       71.844\n",
                            "Na2O      61.979\n",
                            "K2O       94.195\n",
                            "MnO       70.937\n",
                            "TiO2      79.865\n",
                            "P2O5     141.943\n",
                            "CO2       44.008\n",
                            "H2O       18.015\n",
                            "F         18.998\n",
                            "S         32.065\n",
                            "Cl        35.453\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 9,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.weights"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 10,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "SiO2      60.084\n",
                            "FeO       71.844\n",
                            "MgO       40.304\n",
                            "NiO       74.692\n",
                            "MnO       70.937\n",
                            "Al2O3    101.961\n",
                            "CaO       56.077\n",
                            "dtype: float64"
                        ]
                    },
                    "execution_count": 10,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "olivine.weights"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "Conversion to moles or cations is done via their respective attributes:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 11,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/html": [
                            "<div>\n",
                            "<style scoped>\n",
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                            "\n",
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                            "\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>Si</th>\n",
                            "      <th>Al</th>\n",
                            "      <th>Mg</th>\n",
                            "      <th>Ca</th>\n",
                            "      <th>Fe</th>\n",
                            "      <th>Na</th>\n",
                            "      <th>K</th>\n",
                            "      <th>Mn</th>\n",
                            "      <th>Ti</th>\n",
                            "      <th>P</th>\n",
                            "      <th>C</th>\n",
                            "      <th>H</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>0.423566</td>\n",
                            "      <td>0.146914</td>\n",
                            "      <td>0.083195</td>\n",
                            "      <td>0.092404</td>\n",
                            "      <td>0.069965</td>\n",
                            "      <td>0.062127</td>\n",
                            "      <td>0.007632</td>\n",
                            "      <td>0.000962</td>\n",
                            "      <td>0.016439</td>\n",
                            "      <td>0.002104</td>\n",
                            "      <td>0.007357</td>\n",
                            "      <td>0.082367</td>\n",
                            "      <td>0.002138</td>\n",
                            "      <td>0.002337</td>\n",
                            "      <td>0.000493</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI032-04-02</th>\n",
                            "      <td>0.421017</td>\n",
                            "      <td>0.153607</td>\n",
                            "      <td>0.083655</td>\n",
                            "      <td>0.089501</td>\n",
                            "      <td>0.071579</td>\n",
                            "      <td>0.059583</td>\n",
                            "      <td>0.010342</td>\n",
                            "      <td>0.000992</td>\n",
                            "      <td>0.017205</td>\n",
                            "      <td>0.002455</td>\n",
                            "      <td>0.007914</td>\n",
                            "      <td>0.076539</td>\n",
                            "      <td>0.002287</td>\n",
                            "      <td>0.002672</td>\n",
                            "      <td>0.000651</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-02-02</th>\n",
                            "      <td>0.440556</td>\n",
                            "      <td>0.179154</td>\n",
                            "      <td>0.064994</td>\n",
                            "      <td>0.088247</td>\n",
                            "      <td>0.076789</td>\n",
                            "      <td>0.065876</td>\n",
                            "      <td>0.012331</td>\n",
                            "      <td>0.001164</td>\n",
                            "      <td>0.018921</td>\n",
                            "      <td>0.004260</td>\n",
                            "      <td>0.005680</td>\n",
                            "      <td>0.039212</td>\n",
                            "      <td>0.001352</td>\n",
                            "      <td>0.001143</td>\n",
                            "      <td>0.000322</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-01</th>\n",
                            "      <td>0.417493</td>\n",
                            "      <td>0.168724</td>\n",
                            "      <td>0.093611</td>\n",
                            "      <td>0.107072</td>\n",
                            "      <td>0.081920</td>\n",
                            "      <td>0.058963</td>\n",
                            "      <td>0.013273</td>\n",
                            "      <td>0.000863</td>\n",
                            "      <td>0.021558</td>\n",
                            "      <td>0.004247</td>\n",
                            "      <td>0.009897</td>\n",
                            "      <td>0.017782</td>\n",
                            "      <td>0.002285</td>\n",
                            "      <td>0.001479</td>\n",
                            "      <td>0.000834</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-03-03</th>\n",
                            "      <td>0.411283</td>\n",
                            "      <td>0.170187</td>\n",
                            "      <td>0.092439</td>\n",
                            "      <td>0.108679</td>\n",
                            "      <td>0.083246</td>\n",
                            "      <td>0.060141</td>\n",
                            "      <td>0.013519</td>\n",
                            "      <td>0.000683</td>\n",
                            "      <td>0.022277</td>\n",
                            "      <td>0.003979</td>\n",
                            "      <td>0.010175</td>\n",
                            "      <td>0.018837</td>\n",
                            "      <td>0.002346</td>\n",
                            "      <td>0.001352</td>\n",
                            "      <td>0.000854</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-04</th>\n",
                            "      <td>0.428213</td>\n",
                            "      <td>0.196165</td>\n",
                            "      <td>0.051783</td>\n",
                            "      <td>0.090160</td>\n",
                            "      <td>0.072193</td>\n",
                            "      <td>0.079850</td>\n",
                            "      <td>0.018354</td>\n",
                            "      <td>0.001047</td>\n",
                            "      <td>0.016752</td>\n",
                            "      <td>0.006256</td>\n",
                            "      <td>0.006236</td>\n",
                            "      <td>0.027574</td>\n",
                            "      <td>0.002485</td>\n",
                            "      <td>0.002038</td>\n",
                            "      <td>0.000896</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-05-06</th>\n",
                            "      <td>0.417089</td>\n",
                            "      <td>0.179991</td>\n",
                            "      <td>0.063569</td>\n",
                            "      <td>0.086035</td>\n",
                            "      <td>0.087416</td>\n",
                            "      <td>0.069824</td>\n",
                            "      <td>0.016266</td>\n",
                            "      <td>0.001278</td>\n",
                            "      <td>0.024603</td>\n",
                            "      <td>0.004720</td>\n",
                            "      <td>0.007864</td>\n",
                            "      <td>0.035161</td>\n",
                            "      <td>0.003057</td>\n",
                            "      <td>0.002160</td>\n",
                            "      <td>0.000967</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-01</th>\n",
                            "      <td>0.403627</td>\n",
                            "      <td>0.160385</td>\n",
                            "      <td>0.088377</td>\n",
                            "      <td>0.092641</td>\n",
                            "      <td>0.084973</td>\n",
                            "      <td>0.054227</td>\n",
                            "      <td>0.014502</td>\n",
                            "      <td>0.001081</td>\n",
                            "      <td>0.023742</td>\n",
                            "      <td>0.004197</td>\n",
                            "      <td>0.005705</td>\n",
                            "      <td>0.060833</td>\n",
                            "      <td>0.002122</td>\n",
                            "      <td>0.002736</td>\n",
                            "      <td>0.000853</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI041-07-02</th>\n",
                            "      <td>0.412226</td>\n",
                            "      <td>0.165864</td>\n",
                            "      <td>0.089394</td>\n",
                            "      <td>0.097529</td>\n",
                            "      <td>0.086552</td>\n",
                            "      <td>0.055886</td>\n",
                            "      <td>0.015681</td>\n",
                            "      <td>0.001028</td>\n",
                            "      <td>0.024030</td>\n",
                            "      <td>0.004713</td>\n",
                            "      <td>0.004592</td>\n",
                            "      <td>0.037147</td>\n",
                            "      <td>0.002103</td>\n",
                            "      <td>0.002377</td>\n",
                            "      <td>0.000879</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "    <tr>\n",
                            "      <th>PI052-01-02</th>\n",
                            "      <td>0.426492</td>\n",
                            "      <td>0.174757</td>\n",
                            "      <td>0.048698</td>\n",
                            "      <td>0.096906</td>\n",
                            "      <td>0.060765</td>\n",
                            "      <td>0.083217</td>\n",
                            "      <td>0.017035</td>\n",
                            "      <td>0.001728</td>\n",
                            "      <td>0.011561</td>\n",
                            "      <td>0.005051</td>\n",
                            "      <td>0.003427</td>\n",
                            "      <td>0.065241</td>\n",
                            "      <td>0.002265</td>\n",
                            "      <td>0.002063</td>\n",
                            "      <td>0.000793</td>\n",
                            "      <td>1.0</td>\n",
                            "    </tr>\n",
                            "  </tbody>\n",
                            "</table>\n",
                            "</div>"
                        ],
                        "text/plain": [
                            "                   Si        Al        Mg        Ca        Fe        Na  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.423566  0.146914  0.083195  0.092404  0.069965  0.062127   \n",
                            "PI032-04-02  0.421017  0.153607  0.083655  0.089501  0.071579  0.059583   \n",
                            "PI041-02-02  0.440556  0.179154  0.064994  0.088247  0.076789  0.065876   \n",
                            "PI041-03-01  0.417493  0.168724  0.093611  0.107072  0.081920  0.058963   \n",
                            "PI041-03-03  0.411283  0.170187  0.092439  0.108679  0.083246  0.060141   \n",
                            "PI041-05-04  0.428213  0.196165  0.051783  0.090160  0.072193  0.079850   \n",
                            "PI041-05-06  0.417089  0.179991  0.063569  0.086035  0.087416  0.069824   \n",
                            "PI041-07-01  0.403627  0.160385  0.088377  0.092641  0.084973  0.054227   \n",
                            "PI041-07-02  0.412226  0.165864  0.089394  0.097529  0.086552  0.055886   \n",
                            "PI052-01-02  0.426492  0.174757  0.048698  0.096906  0.060765  0.083217   \n",
                            "\n",
                            "                    K        Mn        Ti         P         C         H  \\\n",
                            "name                                                                      \n",
                            "PI032-04-01  0.007632  0.000962  0.016439  0.002104  0.007357  0.082367   \n",
                            "PI032-04-02  0.010342  0.000992  0.017205  0.002455  0.007914  0.076539   \n",
                            "PI041-02-02  0.012331  0.001164  0.018921  0.004260  0.005680  0.039212   \n",
                            "PI041-03-01  0.013273  0.000863  0.021558  0.004247  0.009897  0.017782   \n",
                            "PI041-03-03  0.013519  0.000683  0.022277  0.003979  0.010175  0.018837   \n",
                            "PI041-05-04  0.018354  0.001047  0.016752  0.006256  0.006236  0.027574   \n",
                            "PI041-05-06  0.016266  0.001278  0.024603  0.004720  0.007864  0.035161   \n",
                            "PI041-07-01  0.014502  0.001081  0.023742  0.004197  0.005705  0.060833   \n",
                            "PI041-07-02  0.015681  0.001028  0.024030  0.004713  0.004592  0.037147   \n",
                            "PI052-01-02  0.017035  0.001728  0.011561  0.005051  0.003427  0.065241   \n",
                            "\n",
                            "                    F         S        Cl  total  \n",
                            "name                                              \n",
                            "PI032-04-01  0.002138  0.002337  0.000493    1.0  \n",
                            "PI032-04-02  0.002287  0.002672  0.000651    1.0  \n",
                            "PI041-02-02  0.001352  0.001143  0.000322    1.0  \n",
                            "PI041-03-01  0.002285  0.001479  0.000834    1.0  \n",
                            "PI041-03-03  0.002346  0.001352  0.000854    1.0  \n",
                            "PI041-05-04  0.002485  0.002038  0.000896    1.0  \n",
                            "PI041-05-06  0.003057  0.002160  0.000967    1.0  \n",
                            "PI041-07-01  0.002122  0.002736  0.000853    1.0  \n",
                            "PI041-07-02  0.002103  0.002377  0.000879    1.0  \n",
                            "PI052-01-02  0.002265  0.002063  0.000793    1.0  "
                        ]
                    },
                    "execution_count": 11,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "cations = melt.cations()\n",
                "cations"
            ]
        },
        {
            "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>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>0.498648</td>\n",
                            "      <td>0.086478</td>\n",
                            "      <td>0.097943</td>\n",
                            "      <td>0.108783</td>\n",
                            "      <td>0.082367</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>1.0</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>0.084336</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>1.0</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>0.090384</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>1.0</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>0.094322</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>1.0</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>0.096053</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>1.0</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>0.086365</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>1.0</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>0.103204</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>1.0</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>0.099625</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>1.0</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>0.100600</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>1.0</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>0.073446</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>1.0</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  0.082367  0.036570   \n",
                            "PI032-04-02  0.496051  0.090491  0.098564  0.105452  0.084336  0.035101   \n",
                            "PI041-02-02  0.518555  0.105437  0.076501  0.103871  0.090384  0.038769   \n",
                            "PI041-03-01  0.480702  0.097135  0.107784  0.123283  0.094322  0.033945   \n",
                            "PI041-03-03  0.474557  0.098185  0.106660  0.125399  0.096053  0.034697   \n",
                            "PI041-05-04  0.512278  0.117337  0.061949  0.107859  0.086365  0.047763   \n",
                            "PI041-05-06  0.492420  0.106249  0.075050  0.101574  0.103204  0.041217   \n",
                            "PI041-07-01  0.473225  0.094020  0.103617  0.108615  0.099625  0.031789   \n",
                            "PI041-07-02  0.479135  0.096393  0.103903  0.113359  0.100600  0.032479   \n",
                            "PI052-01-02  0.515492  0.105613  0.058860  0.117128  0.073446  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  \n",
                            "name                                              \n",
                            "PI032-04-01  0.002517  0.002751  0.000581    1.0  \n",
                            "PI032-04-02  0.002695  0.003148  0.000767    1.0  \n",
                            "PI041-02-02  0.001591  0.001345  0.000378    1.0  \n",
                            "PI041-03-01  0.002631  0.001703  0.000960    1.0  \n",
                            "PI041-03-03  0.002706  0.001560  0.000986    1.0  \n",
                            "PI041-05-04  0.002973  0.002438  0.001071    1.0  \n",
                            "PI041-05-06  0.003609  0.002551  0.001141    1.0  \n",
                            "PI041-07-01  0.002488  0.003207  0.001000    1.0  \n",
                            "PI041-07-02  0.002444  0.002763  0.001021    1.0  \n",
                            "PI052-01-02  0.002737  0.002494  0.000958    1.0  "
                        ]
                    },
                    "execution_count": 12,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "moles = melt.moles()\n",
                "moles"
            ]
        },
        {
            "cell_type": "markdown",
            "metadata": {},
            "source": [
                "the *units* attribute shows the data type and units:"
            ]
        },
        {
            "cell_type": "code",
            "execution_count": 13,
            "metadata": {},
            "outputs": [
                {
                    "data": {
                        "text/plain": [
                            "('oxide wt. %', 'cation mol fraction', 'oxide mol fraction')"
                        ]
                    },
                    "execution_count": 13,
                    "metadata": {},
                    "output_type": "execute_result"
                }
            ],
            "source": [
                "melt.units, cations.units, moles.units"
            ]
        }
    ],
    "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
}