compile_data.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt\n",
    "import os\n",
    "import pint\n",
    "from pint import UnitRegistry\n",
    "degree_sign= u'\\N{DEGREE SIGN}'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Collecting pint\n",
      "  Downloading Pint-0.17-py2.py3-none-any.whl (204 kB)\n",
      "\u001b[K     |████████████████████████████████| 204 kB 2.8 MB/s eta 0:00:01\n",
      "\u001b[?25hRequirement already satisfied: packaging in /Users/morganmayer/opt/anaconda3/lib/python3.8/site-packages (from pint) (20.9)\n",
      "Requirement already satisfied: pyparsing>=2.0.2 in /Users/morganmayer/opt/anaconda3/lib/python3.8/site-packages (from packaging->pint) (2.4.7)\n",
      "Installing collected packages: pint\n",
      "Successfully installed pint-0.17\n",
      "Note: you may need to restart the kernel to use updated packages.\n"
     ]
    }
   ],
   "source": [
    "pip install pint\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "from BlendCorrelations import BlendCorrelations"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Read in neat properties and blend volume fractions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "# read in neat properties csv file\n",
    "df_neat = pd.read_csv(\"data/neat_properties.csv\", header = 0, dtype=object, index_col=\"name\")\n",
    "\n",
    "# remove sources and id\n",
    "df_neat_props = df_neat.loc[:,~df_neat.columns.str.startswith('source')]\n",
    "df_neat_props = df_neat_props.loc[:,~df_neat_props.columns.str.startswith('id')]\n",
    "df_neat_props = df_neat_props.apply(pd.to_numeric, errors='coerce')\n",
    "\n",
    "#df_neat_props"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>n-heptane</th>\n",
       "      <th>isooctane</th>\n",
       "      <th>methylcyclohexane</th>\n",
       "      <th>toluene</th>\n",
       "      <th>1-hexene</th>\n",
       "      <th>ethanol</th>\n",
       "      <th>diisobutylene</th>\n",
       "      <th>xylenes</th>\n",
       "      <th>farnesane</th>\n",
       "      <th>pmenthane</th>\n",
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       "      <th>RJ4</th>\n",
       "      <th>F24</th>\n",
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       "    <tr>\n",
       "      <th>name</th>\n",
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       "      <th>RJ4_30_F24_70_interp</th>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
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       "      <td>0.70</td>\n",
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       "  </tbody>\n",
       "</table>\n",
       "<p>202 rows × 13 columns</p>\n",
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      "text/plain": [
       "                      n-heptane  isooctane  methylcyclohexane  toluene  \\\n",
       "name                                                                     \n",
       "farnesane_10_F24_90         0.0        0.0                0.0      0.0   \n",
       "farnesane_20_F24_80         0.0        0.0                0.0      0.0   \n",
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       "pinane_20_F24_80            0.0        0.0                0.0      0.0   \n",
       "...                         ...        ...                ...      ...   \n",
       "RJ4_10_F24_90_interp        0.0        0.0                0.0      0.0   \n",
       "RJ4_15_F24_85_interp        0.0        0.0                0.0      0.0   \n",
       "RJ4_20_F24_80_interp        0.0        0.0                0.0      0.0   \n",
       "RJ4_25_F24_75_interp        0.0        0.0                0.0      0.0   \n",
       "RJ4_30_F24_70_interp        0.0        0.0                0.0      0.0   \n",
       "\n",
       "                      1-hexene  ethanol  diisobutylene  xylenes  farnesane  \\\n",
       "name                                                                         \n",
       "farnesane_10_F24_90        0.0      0.0            0.0      0.0        0.1   \n",
       "farnesane_20_F24_80        0.0      0.0            0.0      0.0        0.2   \n",
       "farnesane_30_F24_70        0.0      0.0            0.0      0.0        0.3   \n",
       "pinane_10_F24_90           0.0      0.0            0.0      0.0        0.0   \n",
       "pinane_20_F24_80           0.0      0.0            0.0      0.0        0.0   \n",
       "...                        ...      ...            ...      ...        ...   \n",
       "RJ4_10_F24_90_interp       0.0      0.0            0.0      0.0        0.0   \n",
       "RJ4_15_F24_85_interp       0.0      0.0            0.0      0.0        0.0   \n",
       "RJ4_20_F24_80_interp       0.0      0.0            0.0      0.0        0.0   \n",
       "RJ4_25_F24_75_interp       0.0      0.0            0.0      0.0        0.0   \n",
       "RJ4_30_F24_70_interp       0.0      0.0            0.0      0.0        0.0   \n",
       "\n",
       "                      pmenthane  pinane   RJ4   F24  \n",
       "name                                                 \n",
       "farnesane_10_F24_90         0.0     0.0  0.00  0.90  \n",
       "farnesane_20_F24_80         0.0     0.0  0.00  0.80  \n",
       "farnesane_30_F24_70         0.0     0.0  0.00  0.70  \n",
       "pinane_10_F24_90            0.0     0.1  0.00  0.90  \n",
       "pinane_20_F24_80            0.0     0.2  0.00  0.80  \n",
       "...                         ...     ...   ...   ...  \n",
       "RJ4_10_F24_90_interp        0.0     0.0  0.10  0.90  \n",
       "RJ4_15_F24_85_interp        0.0     0.0  0.15  0.85  \n",
       "RJ4_20_F24_80_interp        0.0     0.0  0.20  0.80  \n",
       "RJ4_25_F24_75_interp        0.0     0.0  0.25  0.75  \n",
       "RJ4_30_F24_70_interp        0.0     0.0  0.30  0.70  \n",
       "\n",
       "[202 rows x 13 columns]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# blends dataframe\n",
    "df_blend = pd.read_csv(f\"data/blend_composition.csv\", header = 0, dtype=object, index_col=0)\n",
    "df_blend_comp = df_blend.loc[:, ~df_blend.columns.str.contains('id')] #remove id col like filename\n",
    "df_blend_comp = df_blend_comp.apply(pd.to_numeric, errors='coerce')/100\n",
    "df_blend_comp"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Calculate blend properties"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "blend_components = df_blend_comp.columns.tolist()\n",
    "blend_names = df_blend_comp.index.tolist()\n",
    "blend_comp_dict = df_blend_comp.to_dict('index')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [],
   "source": [
    "blend = BlendCorrelations(df_neat)\n",
    "blend_calc_prop_dict = {}\n",
    "\n",
    "for name in blend_names:\n",
    "    \n",
    "    comp = blend_comp_dict[str(name)]\n",
    "    \n",
    "    blend_calc_prop_dict[str(name)] = {}    \n",
    "    blend_calc_prop_dict[str(name)][\"fp_c\"] = blend.flash_point(comp).magnitude\n",
    "    blend_calc_prop_dict[str(name)][\"mp_c\"] = blend.freezing_point(comp).magnitude\n",
    "    blend_calc_prop_dict[str(name)][\"cn\"] = blend.CN(comp)\n",
    "    blend_calc_prop_dict[str(name)][\"MW\"] = blend.avg_MW(comp).magnitude\n",
    "    blend_calc_prop_dict[str(name)][\"H/C\"] = blend.HC_ratio(comp).magnitude\n",
    "    blend_calc_prop_dict[str(name)][\"id_class\"] = blend.molecule_classes(comp)\n",
    "    blend_calc_prop_dict[str(name)][\"id_n_C\"] = blend.n_C_avg(comp).magnitude"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
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       "      <td>1.897607</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.900433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_20_F24_80_interp</th>\n",
       "      <td>49.136442</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>43.34</td>\n",
       "      <td>167.014370</td>\n",
       "      <td>1.882308</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.907029</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_25_F24_75_interp</th>\n",
       "      <td>49.826065</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>42.10</td>\n",
       "      <td>166.873692</td>\n",
       "      <td>1.867248</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.913522</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_30_F24_70_interp</th>\n",
       "      <td>50.554813</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>40.86</td>\n",
       "      <td>166.735198</td>\n",
       "      <td>1.852422</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.919914</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>202 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                           fp_c       mp_c     cn          MW       H/C  \\\n",
       "farnesane_10_F24_90   48.106680 -48.188726  49.23  171.083063  1.959639   \n",
       "farnesane_20_F24_80   49.688790 -49.196841  50.16  174.742876  1.975021   \n",
       "farnesane_30_F24_70   51.493610 -50.275704  51.09  178.593243  1.991204   \n",
       "pinane_10_F24_90      45.840970 -47.814306  45.77  163.921103  1.926825   \n",
       "pinane_20_F24_80      45.037190 -48.408037  43.24  160.443740  1.909645   \n",
       "...                         ...        ...    ...         ...       ...   \n",
       "RJ4_10_F24_90_interp  47.859782 -47.242648  45.82  167.302491  1.913151   \n",
       "RJ4_15_F24_85_interp  48.482116 -47.242648  44.58  167.157285  1.897607   \n",
       "RJ4_20_F24_80_interp  49.136442 -47.242648  43.34  167.014370  1.882308   \n",
       "RJ4_25_F24_75_interp  49.826065 -47.242648  42.10  166.873692  1.867248   \n",
       "RJ4_30_F24_70_interp  50.554813 -47.242648  40.86  166.735198  1.852422   \n",
       "\n",
       "                                id_class     id_n_C  \n",
       "farnesane_10_F24_90    paraffin jetfuel   12.122516  \n",
       "farnesane_20_F24_80    paraffin jetfuel   12.377339  \n",
       "farnesane_30_F24_70    paraffin jetfuel   12.645430  \n",
       "pinane_10_F24_90      naphthene jetfuel   11.644350  \n",
       "pinane_20_F24_80      naphthene jetfuel   11.421609  \n",
       "...                                  ...        ...  \n",
       "RJ4_10_F24_90_interp  naphthene jetfuel   11.893731  \n",
       "RJ4_15_F24_85_interp  naphthene jetfuel   11.900433  \n",
       "RJ4_20_F24_80_interp  naphthene jetfuel   11.907029  \n",
       "RJ4_25_F24_75_interp  naphthene jetfuel   11.913522  \n",
       "RJ4_30_F24_70_interp  naphthene jetfuel   11.919914  \n",
       "\n",
       "[202 rows x 7 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_blend_props = pd.DataFrame.from_dict(blend_calc_prop_dict, orient=\"index\")\n",
    "df_blend_props"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Combine neat properties and ID with blend properties and ID"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "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>fp_c</th>\n",
       "      <th>mp_c</th>\n",
       "      <th>cn</th>\n",
       "      <th>MW</th>\n",
       "      <th>H/C</th>\n",
       "      <th>id_class</th>\n",
       "      <th>id_n_C</th>\n",
       "      <th>id_spectra_filename</th>\n",
       "      <th>id_n_components</th>\n",
       "      <th>id_spectra_source</th>\n",
       "      <th>...</th>\n",
       "      <th>toluene</th>\n",
       "      <th>1-hexene</th>\n",
       "      <th>ethanol</th>\n",
       "      <th>diisobutylene</th>\n",
       "      <th>xylenes</th>\n",
       "      <th>farnesane</th>\n",
       "      <th>pmenthane</th>\n",
       "      <th>pinane</th>\n",
       "      <th>RJ4</th>\n",
       "      <th>F24</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",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>farnesane_10_F24_90</th>\n",
       "      <td>48.106680</td>\n",
       "      <td>-48.188726</td>\n",
       "      <td>49.23</td>\n",
       "      <td>171.083063</td>\n",
       "      <td>1.959639</td>\n",
       "      <td>paraffin jetfuel</td>\n",
       "      <td>12.122516</td>\n",
       "      <td>farnesane05_jeta45_1_110920.csv</td>\n",
       "      <td>2</td>\n",
       "      <td>exp</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>farnesane_20_F24_80</th>\n",
       "      <td>49.688790</td>\n",
       "      <td>-49.196841</td>\n",
       "      <td>50.16</td>\n",
       "      <td>174.742876</td>\n",
       "      <td>1.975021</td>\n",
       "      <td>paraffin jetfuel</td>\n",
       "      <td>12.377339</td>\n",
       "      <td>farnesane10_jeta40_1_110920.csv</td>\n",
       "      <td>2</td>\n",
       "      <td>exp</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>farnesane_30_F24_70</th>\n",
       "      <td>51.493610</td>\n",
       "      <td>-50.275704</td>\n",
       "      <td>51.09</td>\n",
       "      <td>178.593243</td>\n",
       "      <td>1.991204</td>\n",
       "      <td>paraffin jetfuel</td>\n",
       "      <td>12.645430</td>\n",
       "      <td>farnesane15_jeta35_1_110920.csv</td>\n",
       "      <td>2</td>\n",
       "      <td>exp</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>30</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pinane_10_F24_90</th>\n",
       "      <td>45.840970</td>\n",
       "      <td>-47.814306</td>\n",
       "      <td>45.77</td>\n",
       "      <td>163.921103</td>\n",
       "      <td>1.926825</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.644350</td>\n",
       "      <td>pinane05_jeta45_1_111820.csv</td>\n",
       "      <td>2</td>\n",
       "      <td>exp</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>0</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pinane_20_F24_80</th>\n",
       "      <td>45.037190</td>\n",
       "      <td>-48.408037</td>\n",
       "      <td>43.24</td>\n",
       "      <td>160.443740</td>\n",
       "      <td>1.909645</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.421609</td>\n",
       "      <td>pinane10_jeta40_1_111820.csv</td>\n",
       "      <td>2</td>\n",
       "      <td>exp</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>0</td>\n",
       "      <td>80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_10_F24_90_interp</th>\n",
       "      <td>47.859782</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>45.82</td>\n",
       "      <td>167.302491</td>\n",
       "      <td>1.913151</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.893731</td>\n",
       "      <td>../interpolated_spectra/RJ4_10_F24_90_interp_p...</td>\n",
       "      <td>2</td>\n",
       "      <td>interpolated polyfit degree 2</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_15_F24_85_interp</th>\n",
       "      <td>48.482116</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>44.58</td>\n",
       "      <td>167.157285</td>\n",
       "      <td>1.897607</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.900433</td>\n",
       "      <td>../interpolated_spectra/RJ4_15_F24_85_interp_p...</td>\n",
       "      <td>2</td>\n",
       "      <td>interpolated polyfit degree 2</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_20_F24_80_interp</th>\n",
       "      <td>49.136442</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>43.34</td>\n",
       "      <td>167.014370</td>\n",
       "      <td>1.882308</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.907029</td>\n",
       "      <td>../interpolated_spectra/RJ4_20_F24_80_interp_p...</td>\n",
       "      <td>2</td>\n",
       "      <td>interpolated polyfit degree 2</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_25_F24_75_interp</th>\n",
       "      <td>49.826065</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>42.10</td>\n",
       "      <td>166.873692</td>\n",
       "      <td>1.867248</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.913522</td>\n",
       "      <td>../interpolated_spectra/RJ4_25_F24_75_interp_p...</td>\n",
       "      <td>2</td>\n",
       "      <td>interpolated polyfit degree 2</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>25</td>\n",
       "      <td>75</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_30_F24_70_interp</th>\n",
       "      <td>50.554813</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>40.86</td>\n",
       "      <td>166.735198</td>\n",
       "      <td>1.852422</td>\n",
       "      <td>naphthene jetfuel</td>\n",
       "      <td>11.919914</td>\n",
       "      <td>../interpolated_spectra/RJ4_30_F24_70_interp_p...</td>\n",
       "      <td>2</td>\n",
       "      <td>interpolated polyfit degree 2</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>30</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>202 rows × 24 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                           fp_c       mp_c     cn          MW       H/C  \\\n",
       "name                                                                      \n",
       "farnesane_10_F24_90   48.106680 -48.188726  49.23  171.083063  1.959639   \n",
       "farnesane_20_F24_80   49.688790 -49.196841  50.16  174.742876  1.975021   \n",
       "farnesane_30_F24_70   51.493610 -50.275704  51.09  178.593243  1.991204   \n",
       "pinane_10_F24_90      45.840970 -47.814306  45.77  163.921103  1.926825   \n",
       "pinane_20_F24_80      45.037190 -48.408037  43.24  160.443740  1.909645   \n",
       "...                         ...        ...    ...         ...       ...   \n",
       "RJ4_10_F24_90_interp  47.859782 -47.242648  45.82  167.302491  1.913151   \n",
       "RJ4_15_F24_85_interp  48.482116 -47.242648  44.58  167.157285  1.897607   \n",
       "RJ4_20_F24_80_interp  49.136442 -47.242648  43.34  167.014370  1.882308   \n",
       "RJ4_25_F24_75_interp  49.826065 -47.242648  42.10  166.873692  1.867248   \n",
       "RJ4_30_F24_70_interp  50.554813 -47.242648  40.86  166.735198  1.852422   \n",
       "\n",
       "                                id_class     id_n_C  \\\n",
       "name                                                  \n",
       "farnesane_10_F24_90    paraffin jetfuel   12.122516   \n",
       "farnesane_20_F24_80    paraffin jetfuel   12.377339   \n",
       "farnesane_30_F24_70    paraffin jetfuel   12.645430   \n",
       "pinane_10_F24_90      naphthene jetfuel   11.644350   \n",
       "pinane_20_F24_80      naphthene jetfuel   11.421609   \n",
       "...                                  ...        ...   \n",
       "RJ4_10_F24_90_interp  naphthene jetfuel   11.893731   \n",
       "RJ4_15_F24_85_interp  naphthene jetfuel   11.900433   \n",
       "RJ4_20_F24_80_interp  naphthene jetfuel   11.907029   \n",
       "RJ4_25_F24_75_interp  naphthene jetfuel   11.913522   \n",
       "RJ4_30_F24_70_interp  naphthene jetfuel   11.919914   \n",
       "\n",
       "                                                    id_spectra_filename  \\\n",
       "name                                                                      \n",
       "farnesane_10_F24_90                     farnesane05_jeta45_1_110920.csv   \n",
       "farnesane_20_F24_80                     farnesane10_jeta40_1_110920.csv   \n",
       "farnesane_30_F24_70                     farnesane15_jeta35_1_110920.csv   \n",
       "pinane_10_F24_90                           pinane05_jeta45_1_111820.csv   \n",
       "pinane_20_F24_80                           pinane10_jeta40_1_111820.csv   \n",
       "...                                                                 ...   \n",
       "RJ4_10_F24_90_interp  ../interpolated_spectra/RJ4_10_F24_90_interp_p...   \n",
       "RJ4_15_F24_85_interp  ../interpolated_spectra/RJ4_15_F24_85_interp_p...   \n",
       "RJ4_20_F24_80_interp  ../interpolated_spectra/RJ4_20_F24_80_interp_p...   \n",
       "RJ4_25_F24_75_interp  ../interpolated_spectra/RJ4_25_F24_75_interp_p...   \n",
       "RJ4_30_F24_70_interp  ../interpolated_spectra/RJ4_30_F24_70_interp_p...   \n",
       "\n",
       "                     id_n_components              id_spectra_source  ...  \\\n",
       "name                                                                 ...   \n",
       "farnesane_10_F24_90                2                            exp  ...   \n",
       "farnesane_20_F24_80                2                            exp  ...   \n",
       "farnesane_30_F24_70                2                            exp  ...   \n",
       "pinane_10_F24_90                   2                            exp  ...   \n",
       "pinane_20_F24_80                   2                            exp  ...   \n",
       "...                              ...                            ...  ...   \n",
       "RJ4_10_F24_90_interp               2  interpolated polyfit degree 2  ...   \n",
       "RJ4_15_F24_85_interp               2  interpolated polyfit degree 2  ...   \n",
       "RJ4_20_F24_80_interp               2  interpolated polyfit degree 2  ...   \n",
       "RJ4_25_F24_75_interp               2  interpolated polyfit degree 2  ...   \n",
       "RJ4_30_F24_70_interp               2  interpolated polyfit degree 2  ...   \n",
       "\n",
       "                     toluene 1-hexene ethanol diisobutylene xylenes farnesane  \\\n",
       "name                                                                            \n",
       "farnesane_10_F24_90        0        0       0             0       0        10   \n",
       "farnesane_20_F24_80        0        0       0             0       0        20   \n",
       "farnesane_30_F24_70        0        0       0             0       0        30   \n",
       "pinane_10_F24_90           0        0       0             0       0         0   \n",
       "pinane_20_F24_80           0        0       0             0       0         0   \n",
       "...                      ...      ...     ...           ...     ...       ...   \n",
       "RJ4_10_F24_90_interp       0        0       0             0       0         0   \n",
       "RJ4_15_F24_85_interp       0        0       0             0       0         0   \n",
       "RJ4_20_F24_80_interp       0        0       0             0       0         0   \n",
       "RJ4_25_F24_75_interp       0        0       0             0       0         0   \n",
       "RJ4_30_F24_70_interp       0        0       0             0       0         0   \n",
       "\n",
       "                     pmenthane pinane RJ4 F24  \n",
       "name                                           \n",
       "farnesane_10_F24_90          0      0   0  90  \n",
       "farnesane_20_F24_80          0      0   0  80  \n",
       "farnesane_30_F24_70          0      0   0  70  \n",
       "pinane_10_F24_90             0     10   0  90  \n",
       "pinane_20_F24_80             0     20   0  80  \n",
       "...                        ...    ...  ..  ..  \n",
       "RJ4_10_F24_90_interp         0      0  10  90  \n",
       "RJ4_15_F24_85_interp         0      0  15  85  \n",
       "RJ4_20_F24_80_interp         0      0  20  80  \n",
       "RJ4_25_F24_75_interp         0      0  25  75  \n",
       "RJ4_30_F24_70_interp         0      0  30  70  \n",
       "\n",
       "[202 rows x 24 columns]"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# combine blend ID columns with blend properties\n",
    "df_blend_id_props = df_blend_props.join(df_blend) #.loc[:, df_blend.columns.str.contains('id')]\n",
    "df_blend_id_props.index.name = 'name'\n",
    "df_blend_id_props"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id_spectra_filename</th>\n",
       "      <th>cn</th>\n",
       "      <th>fp_c</th>\n",
       "      <th>mp_c</th>\n",
       "      <th>bp_c</th>\n",
       "      <th>ysi</th>\n",
       "      <th>H/C</th>\n",
       "      <th>density_20C</th>\n",
       "      <th>viscosity_mm2s_20C</th>\n",
       "      <th>refractive_index_20C</th>\n",
       "      <th>...</th>\n",
       "      <th>toluene</th>\n",
       "      <th>1-hexene</th>\n",
       "      <th>ethanol</th>\n",
       "      <th>diisobutylene</th>\n",
       "      <th>xylenes</th>\n",
       "      <th>farnesane</th>\n",
       "      <th>pmenthane</th>\n",
       "      <th>pinane</th>\n",
       "      <th>RJ4</th>\n",
       "      <th>F24</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",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-hexene</th>\n",
       "      <td>1-hexene_absorbance.CSV</td>\n",
       "      <td>26.4</td>\n",
       "      <td>-26.1</td>\n",
       "      <td>-139.9</td>\n",
       "      <td>63.4</td>\n",
       "      <td>42.4</td>\n",
       "      <td>2</td>\n",
       "      <td>0.673</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.3837</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>100</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-methylnaphthalene</th>\n",
       "      <td>1-methylnaphthalene_absorbance.CSV</td>\n",
       "      <td>0</td>\n",
       "      <td>82.1</td>\n",
       "      <td>-22</td>\n",
       "      <td>244.6</td>\n",
       "      <td>471.2</td>\n",
       "      <td>1.1</td>\n",
       "      <td>1.02</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-pentene</th>\n",
       "      <td>1-pentene_absorbance.CSV</td>\n",
       "      <td>20</td>\n",
       "      <td>-51.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>29.9</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2</td>\n",
       "      <td>0.6405</td>\n",
       "      <td>0.202</td>\n",
       "      <td>1.3715</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1,2,3-trimethylbenzene</th>\n",
       "      <td>1,2,3-trimethylbenzene_absorbance.CSV</td>\n",
       "      <td>10.1</td>\n",
       "      <td>45.9</td>\n",
       "      <td>-25.2</td>\n",
       "      <td>174.2</td>\n",
       "      <td>315.1</td>\n",
       "      <td>1.33333333333333</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1,2,3,4-tetrahydronaphthalene</th>\n",
       "      <td>1,2,3,4-tetrahydronaphthalene_absorbance.CSV</td>\n",
       "      <td>13</td>\n",
       "      <td>122.9</td>\n",
       "      <td>-35.9</td>\n",
       "      <td>207.6</td>\n",
       "      <td>264.4</td>\n",
       "      <td>1.2</td>\n",
       "      <td>0.9702</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.54135</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_10_F24_90_interp</th>\n",
       "      <td>../interpolated_spectra/RJ4_10_F24_90_interp_p...</td>\n",
       "      <td>45.82</td>\n",
       "      <td>47.859782</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.913151</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>10</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_15_F24_85_interp</th>\n",
       "      <td>../interpolated_spectra/RJ4_15_F24_85_interp_p...</td>\n",
       "      <td>44.58</td>\n",
       "      <td>48.482116</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.897607</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_20_F24_80_interp</th>\n",
       "      <td>../interpolated_spectra/RJ4_20_F24_80_interp_p...</td>\n",
       "      <td>43.34</td>\n",
       "      <td>49.136442</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.882308</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_25_F24_75_interp</th>\n",
       "      <td>../interpolated_spectra/RJ4_25_F24_75_interp_p...</td>\n",
       "      <td>42.1</td>\n",
       "      <td>49.826065</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.867248</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>25</td>\n",
       "      <td>75</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_30_F24_70_interp</th>\n",
       "      <td>../interpolated_spectra/RJ4_30_F24_70_interp_p...</td>\n",
       "      <td>40.86</td>\n",
       "      <td>50.554813</td>\n",
       "      <td>-47.242648</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.852422</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>30</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>248 rows × 34 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                             id_spectra_filename  \\\n",
       "name                                                                               \n",
       "1-hexene                                                 1-hexene_absorbance.CSV   \n",
       "1-methylnaphthalene                           1-methylnaphthalene_absorbance.CSV   \n",
       "1-pentene                                               1-pentene_absorbance.CSV   \n",
       "1,2,3-trimethylbenzene                     1,2,3-trimethylbenzene_absorbance.CSV   \n",
       "1,2,3,4-tetrahydronaphthalene       1,2,3,4-tetrahydronaphthalene_absorbance.CSV   \n",
       "...                                                                          ...   \n",
       "RJ4_10_F24_90_interp           ../interpolated_spectra/RJ4_10_F24_90_interp_p...   \n",
       "RJ4_15_F24_85_interp           ../interpolated_spectra/RJ4_15_F24_85_interp_p...   \n",
       "RJ4_20_F24_80_interp           ../interpolated_spectra/RJ4_20_F24_80_interp_p...   \n",
       "RJ4_25_F24_75_interp           ../interpolated_spectra/RJ4_25_F24_75_interp_p...   \n",
       "RJ4_30_F24_70_interp           ../interpolated_spectra/RJ4_30_F24_70_interp_p...   \n",
       "\n",
       "                                  cn       fp_c       mp_c   bp_c    ysi  \\\n",
       "name                                                                       \n",
       "1-hexene                        26.4      -26.1     -139.9   63.4   42.4   \n",
       "1-methylnaphthalene                0       82.1        -22  244.6  471.2   \n",
       "1-pentene                         20      -51.2        NaN   29.9    NaN   \n",
       "1,2,3-trimethylbenzene          10.1       45.9      -25.2  174.2  315.1   \n",
       "1,2,3,4-tetrahydronaphthalene     13      122.9      -35.9  207.6  264.4   \n",
       "...                              ...        ...        ...    ...    ...   \n",
       "RJ4_10_F24_90_interp           45.82  47.859782 -47.242648    NaN    NaN   \n",
       "RJ4_15_F24_85_interp           44.58  48.482116 -47.242648    NaN    NaN   \n",
       "RJ4_20_F24_80_interp           43.34  49.136442 -47.242648    NaN    NaN   \n",
       "RJ4_25_F24_75_interp            42.1  49.826065 -47.242648    NaN    NaN   \n",
       "RJ4_30_F24_70_interp           40.86  50.554813 -47.242648    NaN    NaN   \n",
       "\n",
       "                                            H/C density_20C  \\\n",
       "name                                                          \n",
       "1-hexene                                      2       0.673   \n",
       "1-methylnaphthalene                         1.1        1.02   \n",
       "1-pentene                                     2      0.6405   \n",
       "1,2,3-trimethylbenzene         1.33333333333333         NaN   \n",
       "1,2,3,4-tetrahydronaphthalene               1.2      0.9702   \n",
       "...                                         ...         ...   \n",
       "RJ4_10_F24_90_interp                   1.913151         NaN   \n",
       "RJ4_15_F24_85_interp                   1.897607         NaN   \n",
       "RJ4_20_F24_80_interp                   1.882308         NaN   \n",
       "RJ4_25_F24_75_interp                   1.867248         NaN   \n",
       "RJ4_30_F24_70_interp                   1.852422         NaN   \n",
       "\n",
       "                              viscosity_mm2s_20C refractive_index_20C  ...  \\\n",
       "name                                                                   ...   \n",
       "1-hexene                                     NaN               1.3837  ...   \n",
       "1-methylnaphthalene                          NaN                  NaN  ...   \n",
       "1-pentene                                  0.202               1.3715  ...   \n",
       "1,2,3-trimethylbenzene                       NaN                  NaN  ...   \n",
       "1,2,3,4-tetrahydronaphthalene                NaN              1.54135  ...   \n",
       "...                                          ...                  ...  ...   \n",
       "RJ4_10_F24_90_interp                         NaN                  NaN  ...   \n",
       "RJ4_15_F24_85_interp                         NaN                  NaN  ...   \n",
       "RJ4_20_F24_80_interp                         NaN                  NaN  ...   \n",
       "RJ4_25_F24_75_interp                         NaN                  NaN  ...   \n",
       "RJ4_30_F24_70_interp                         NaN                  NaN  ...   \n",
       "\n",
       "                              toluene 1-hexene ethanol diisobutylene xylenes  \\\n",
       "name                                                                           \n",
       "1-hexene                            0      100       0             0       0   \n",
       "1-methylnaphthalene                 0        0       0             0       0   \n",
       "1-pentene                           0        0       0             0       0   \n",
       "1,2,3-trimethylbenzene              0        0       0             0       0   \n",
       "1,2,3,4-tetrahydronaphthalene       0        0       0             0       0   \n",
       "...                               ...      ...     ...           ...     ...   \n",
       "RJ4_10_F24_90_interp                0        0       0             0       0   \n",
       "RJ4_15_F24_85_interp                0        0       0             0       0   \n",
       "RJ4_20_F24_80_interp                0        0       0             0       0   \n",
       "RJ4_25_F24_75_interp                0        0       0             0       0   \n",
       "RJ4_30_F24_70_interp                0        0       0             0       0   \n",
       "\n",
       "                              farnesane pmenthane pinane RJ4 F24  \n",
       "name                                                              \n",
       "1-hexene                              0         0      0   0   0  \n",
       "1-methylnaphthalene                   0         0      0   0   0  \n",
       "1-pentene                             0         0      0   0   0  \n",
       "1,2,3-trimethylbenzene                0         0      0   0   0  \n",
       "1,2,3,4-tetrahydronaphthalene         0         0      0   0   0  \n",
       "...                                 ...       ...    ...  ..  ..  \n",
       "RJ4_10_F24_90_interp                  0         0      0  10  90  \n",
       "RJ4_15_F24_85_interp                  0         0      0  15  85  \n",
       "RJ4_20_F24_80_interp                  0         0      0  20  80  \n",
       "RJ4_25_F24_75_interp                  0         0      0  25  75  \n",
       "RJ4_30_F24_70_interp                  0         0      0  30  70  \n",
       "\n",
       "[248 rows x 34 columns]"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# merge neat and blend property and ID data\n",
    "df_props_id = pd.concat([df_neat, df_blend_id_props], axis=0)\n",
    "df_props_id"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_props_id.to_csv(\"data/df_props_id.csv\", index_label=\"name\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Make dataframe of spectra data at increment wavenumbers (cm^-1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "3351"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wv_numbers = np.arange(650, 4001, 1)\n",
    "len(wv_numbers)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [],
   "source": [
    "fuel_names = df_props_id.index.tolist()\n",
    "dict_spectra = {}\n",
    "\n",
    "for fuel in fuel_names:\n",
    "    filepath = os.path.join(\"data/spectra\", df_props_id[\"id_spectra_filename\"][fuel])\n",
    "\n",
    "    df_single = pd.read_csv(filepath, header = None, names=[\"wv\", \"absorb\"])\n",
    "    wv = list(df_single[\"wv\"])\n",
    "    wv = [float(i) for i in wv]\n",
    "    \n",
    "    absorbances = list(df_single[\"absorb\"])\n",
    "    absorbances = [float(i) for i in absorbances]\n",
    "    \n",
    "    interp_abs = np.interp(wv_numbers, wv, absorbances)\n",
    "    \n",
    "    dict_spectra[str(fuel)] = interp_abs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<style scoped>\n",
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       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>650</th>\n",
       "      <th>651</th>\n",
       "      <th>652</th>\n",
       "      <th>653</th>\n",
       "      <th>654</th>\n",
       "      <th>655</th>\n",
       "      <th>656</th>\n",
       "      <th>657</th>\n",
       "      <th>658</th>\n",
       "      <th>659</th>\n",
       "      <th>...</th>\n",
       "      <th>3991</th>\n",
       "      <th>3992</th>\n",
       "      <th>3993</th>\n",
       "      <th>3994</th>\n",
       "      <th>3995</th>\n",
       "      <th>3996</th>\n",
       "      <th>3997</th>\n",
       "      <th>3998</th>\n",
       "      <th>3999</th>\n",
       "      <th>4000</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-hexene</th>\n",
       "      <td>0.012749</td>\n",
       "      <td>0.015859</td>\n",
       "      <td>0.016815</td>\n",
       "      <td>0.016901</td>\n",
       "      <td>0.012904</td>\n",
       "      <td>0.008298</td>\n",
       "      <td>0.008010</td>\n",
       "      <td>0.007622</td>\n",
       "      <td>0.005130</td>\n",
       "      <td>0.001569</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.000760</td>\n",
       "      <td>-0.000232</td>\n",
       "      <td>-0.000568</td>\n",
       "      <td>-0.000535</td>\n",
       "      <td>-0.000547</td>\n",
       "      <td>-0.000572</td>\n",
       "      <td>-0.000213</td>\n",
       "      <td>0.000030</td>\n",
       "      <td>-0.000248</td>\n",
       "      <td>-0.000021</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-methylnaphthalene</th>\n",
       "      <td>0.102862</td>\n",
       "      <td>0.102485</td>\n",
       "      <td>0.103738</td>\n",
       "      <td>0.105825</td>\n",
       "      <td>0.101542</td>\n",
       "      <td>0.099294</td>\n",
       "      <td>0.099423</td>\n",
       "      <td>0.100536</td>\n",
       "      <td>0.098333</td>\n",
       "      <td>0.095423</td>\n",
       "      <td>...</td>\n",
       "      <td>0.034063</td>\n",
       "      <td>0.033854</td>\n",
       "      <td>0.033945</td>\n",
       "      <td>0.034741</td>\n",
       "      <td>0.035052</td>\n",
       "      <td>0.034480</td>\n",
       "      <td>0.033723</td>\n",
       "      <td>0.033784</td>\n",
       "      <td>0.034027</td>\n",
       "      <td>0.034403</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-pentene</th>\n",
       "      <td>0.022695</td>\n",
       "      <td>0.023084</td>\n",
       "      <td>0.021276</td>\n",
       "      <td>0.019938</td>\n",
       "      <td>0.015771</td>\n",
       "      <td>0.013890</td>\n",
       "      <td>0.011640</td>\n",
       "      <td>0.009973</td>\n",
       "      <td>0.009805</td>\n",
       "      <td>0.008241</td>\n",
       "      <td>...</td>\n",
       "      <td>0.006377</td>\n",
       "      <td>0.006437</td>\n",
       "      <td>0.006378</td>\n",
       "      <td>0.006870</td>\n",
       "      <td>0.007149</td>\n",
       "      <td>0.007057</td>\n",
       "      <td>0.007141</td>\n",
       "      <td>0.007369</td>\n",
       "      <td>0.007696</td>\n",
       "      <td>0.007548</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1,2,3-trimethylbenzene</th>\n",
       "      <td>0.026033</td>\n",
       "      <td>0.030989</td>\n",
       "      <td>0.030479</td>\n",
       "      <td>0.026449</td>\n",
       "      <td>0.027371</td>\n",
       "      <td>0.030089</td>\n",
       "      <td>0.030734</td>\n",
       "      <td>0.032817</td>\n",
       "      <td>0.031571</td>\n",
       "      <td>0.029096</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001422</td>\n",
       "      <td>0.001354</td>\n",
       "      <td>0.001286</td>\n",
       "      <td>0.001010</td>\n",
       "      <td>0.001016</td>\n",
       "      <td>0.001123</td>\n",
       "      <td>0.001479</td>\n",
       "      <td>0.001744</td>\n",
       "      <td>0.001225</td>\n",
       "      <td>0.001165</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1,2,3,4-tetrahydronaphthalene</th>\n",
       "      <td>0.047039</td>\n",
       "      <td>0.048999</td>\n",
       "      <td>0.047987</td>\n",
       "      <td>0.046633</td>\n",
       "      <td>0.041024</td>\n",
       "      <td>0.039812</td>\n",
       "      <td>0.038673</td>\n",
       "      <td>0.037625</td>\n",
       "      <td>0.040786</td>\n",
       "      <td>0.040342</td>\n",
       "      <td>...</td>\n",
       "      <td>0.004781</td>\n",
       "      <td>0.004608</td>\n",
       "      <td>0.004466</td>\n",
       "      <td>0.005131</td>\n",
       "      <td>0.005191</td>\n",
       "      <td>0.004838</td>\n",
       "      <td>0.005164</td>\n",
       "      <td>0.005885</td>\n",
       "      <td>0.005673</td>\n",
       "      <td>0.005463</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_10_F24_90_interp</th>\n",
       "      <td>-0.002725</td>\n",
       "      <td>-0.002607</td>\n",
       "      <td>-0.002576</td>\n",
       "      <td>-0.002374</td>\n",
       "      <td>-0.002815</td>\n",
       "      <td>-0.002937</td>\n",
       "      <td>-0.002621</td>\n",
       "      <td>-0.002381</td>\n",
       "      <td>-0.002097</td>\n",
       "      <td>-0.001968</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.001818</td>\n",
       "      <td>-0.001814</td>\n",
       "      <td>-0.001806</td>\n",
       "      <td>-0.001772</td>\n",
       "      <td>-0.001775</td>\n",
       "      <td>-0.001819</td>\n",
       "      <td>-0.001836</td>\n",
       "      <td>-0.001824</td>\n",
       "      <td>-0.001826</td>\n",
       "      <td>-0.001433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_15_F24_85_interp</th>\n",
       "      <td>-0.003467</td>\n",
       "      <td>-0.003400</td>\n",
       "      <td>-0.003207</td>\n",
       "      <td>-0.002854</td>\n",
       "      <td>-0.003350</td>\n",
       "      <td>-0.003328</td>\n",
       "      <td>-0.003091</td>\n",
       "      <td>-0.002877</td>\n",
       "      <td>-0.002412</td>\n",
       "      <td>-0.002292</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.002186</td>\n",
       "      <td>-0.002196</td>\n",
       "      <td>-0.002203</td>\n",
       "      <td>-0.002163</td>\n",
       "      <td>-0.002142</td>\n",
       "      <td>-0.002174</td>\n",
       "      <td>-0.002195</td>\n",
       "      <td>-0.002186</td>\n",
       "      <td>-0.002192</td>\n",
       "      <td>-0.001714</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_20_F24_80_interp</th>\n",
       "      <td>-0.004128</td>\n",
       "      <td>-0.004101</td>\n",
       "      <td>-0.003761</td>\n",
       "      <td>-0.003281</td>\n",
       "      <td>-0.003825</td>\n",
       "      <td>-0.003676</td>\n",
       "      <td>-0.003513</td>\n",
       "      <td>-0.003321</td>\n",
       "      <td>-0.002698</td>\n",
       "      <td>-0.002587</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.002508</td>\n",
       "      <td>-0.002531</td>\n",
       "      <td>-0.002551</td>\n",
       "      <td>-0.002505</td>\n",
       "      <td>-0.002464</td>\n",
       "      <td>-0.002485</td>\n",
       "      <td>-0.002511</td>\n",
       "      <td>-0.002503</td>\n",
       "      <td>-0.002513</td>\n",
       "      <td>-0.001959</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_25_F24_75_interp</th>\n",
       "      <td>-0.004707</td>\n",
       "      <td>-0.004709</td>\n",
       "      <td>-0.004239</td>\n",
       "      <td>-0.003655</td>\n",
       "      <td>-0.004239</td>\n",
       "      <td>-0.003982</td>\n",
       "      <td>-0.003887</td>\n",
       "      <td>-0.003713</td>\n",
       "      <td>-0.002953</td>\n",
       "      <td>-0.002853</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.002785</td>\n",
       "      <td>-0.002819</td>\n",
       "      <td>-0.002850</td>\n",
       "      <td>-0.002800</td>\n",
       "      <td>-0.002741</td>\n",
       "      <td>-0.002752</td>\n",
       "      <td>-0.002782</td>\n",
       "      <td>-0.002776</td>\n",
       "      <td>-0.002788</td>\n",
       "      <td>-0.002170</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>RJ4_30_F24_70_interp</th>\n",
       "      <td>-0.005204</td>\n",
       "      <td>-0.005224</td>\n",
       "      <td>-0.004640</td>\n",
       "      <td>-0.003976</td>\n",
       "      <td>-0.004593</td>\n",
       "      <td>-0.004244</td>\n",
       "      <td>-0.004214</td>\n",
       "      <td>-0.004054</td>\n",
       "      <td>-0.003179</td>\n",
       "      <td>-0.003090</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.003016</td>\n",
       "      <td>-0.003060</td>\n",
       "      <td>-0.003100</td>\n",
       "      <td>-0.003047</td>\n",
       "      <td>-0.002972</td>\n",
       "      <td>-0.002975</td>\n",
       "      <td>-0.003008</td>\n",
       "      <td>-0.003003</td>\n",
       "      <td>-0.003017</td>\n",
       "      <td>-0.002344</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>248 rows × 3351 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                   650       651       652       653   \\\n",
       "1-hexene                       0.012749  0.015859  0.016815  0.016901   \n",
       "1-methylnaphthalene            0.102862  0.102485  0.103738  0.105825   \n",
       "1-pentene                      0.022695  0.023084  0.021276  0.019938   \n",
       "1,2,3-trimethylbenzene         0.026033  0.030989  0.030479  0.026449   \n",
       "1,2,3,4-tetrahydronaphthalene  0.047039  0.048999  0.047987  0.046633   \n",
       "...                                 ...       ...       ...       ...   \n",
       "RJ4_10_F24_90_interp          -0.002725 -0.002607 -0.002576 -0.002374   \n",
       "RJ4_15_F24_85_interp          -0.003467 -0.003400 -0.003207 -0.002854   \n",
       "RJ4_20_F24_80_interp          -0.004128 -0.004101 -0.003761 -0.003281   \n",
       "RJ4_25_F24_75_interp          -0.004707 -0.004709 -0.004239 -0.003655   \n",
       "RJ4_30_F24_70_interp          -0.005204 -0.005224 -0.004640 -0.003976   \n",
       "\n",
       "                                   654       655       656       657   \\\n",
       "1-hexene                       0.012904  0.008298  0.008010  0.007622   \n",
       "1-methylnaphthalene            0.101542  0.099294  0.099423  0.100536   \n",
       "1-pentene                      0.015771  0.013890  0.011640  0.009973   \n",
       "1,2,3-trimethylbenzene         0.027371  0.030089  0.030734  0.032817   \n",
       "1,2,3,4-tetrahydronaphthalene  0.041024  0.039812  0.038673  0.037625   \n",
       "...                                 ...       ...       ...       ...   \n",
       "RJ4_10_F24_90_interp          -0.002815 -0.002937 -0.002621 -0.002381   \n",
       "RJ4_15_F24_85_interp          -0.003350 -0.003328 -0.003091 -0.002877   \n",
       "RJ4_20_F24_80_interp          -0.003825 -0.003676 -0.003513 -0.003321   \n",
       "RJ4_25_F24_75_interp          -0.004239 -0.003982 -0.003887 -0.003713   \n",
       "RJ4_30_F24_70_interp          -0.004593 -0.004244 -0.004214 -0.004054   \n",
       "\n",
       "                                   658       659   ...      3991      3992  \\\n",
       "1-hexene                       0.005130  0.001569  ... -0.000760 -0.000232   \n",
       "1-methylnaphthalene            0.098333  0.095423  ...  0.034063  0.033854   \n",
       "1-pentene                      0.009805  0.008241  ...  0.006377  0.006437   \n",
       "1,2,3-trimethylbenzene         0.031571  0.029096  ...  0.001422  0.001354   \n",
       "1,2,3,4-tetrahydronaphthalene  0.040786  0.040342  ...  0.004781  0.004608   \n",
       "...                                 ...       ...  ...       ...       ...   \n",
       "RJ4_10_F24_90_interp          -0.002097 -0.001968  ... -0.001818 -0.001814   \n",
       "RJ4_15_F24_85_interp          -0.002412 -0.002292  ... -0.002186 -0.002196   \n",
       "RJ4_20_F24_80_interp          -0.002698 -0.002587  ... -0.002508 -0.002531   \n",
       "RJ4_25_F24_75_interp          -0.002953 -0.002853  ... -0.002785 -0.002819   \n",
       "RJ4_30_F24_70_interp          -0.003179 -0.003090  ... -0.003016 -0.003060   \n",
       "\n",
       "                                   3993      3994      3995      3996  \\\n",
       "1-hexene                      -0.000568 -0.000535 -0.000547 -0.000572   \n",
       "1-methylnaphthalene            0.033945  0.034741  0.035052  0.034480   \n",
       "1-pentene                      0.006378  0.006870  0.007149  0.007057   \n",
       "1,2,3-trimethylbenzene         0.001286  0.001010  0.001016  0.001123   \n",
       "1,2,3,4-tetrahydronaphthalene  0.004466  0.005131  0.005191  0.004838   \n",
       "...                                 ...       ...       ...       ...   \n",
       "RJ4_10_F24_90_interp          -0.001806 -0.001772 -0.001775 -0.001819   \n",
       "RJ4_15_F24_85_interp          -0.002203 -0.002163 -0.002142 -0.002174   \n",
       "RJ4_20_F24_80_interp          -0.002551 -0.002505 -0.002464 -0.002485   \n",
       "RJ4_25_F24_75_interp          -0.002850 -0.002800 -0.002741 -0.002752   \n",
       "RJ4_30_F24_70_interp          -0.003100 -0.003047 -0.002972 -0.002975   \n",
       "\n",
       "                                   3997      3998      3999      4000  \n",
       "1-hexene                      -0.000213  0.000030 -0.000248 -0.000021  \n",
       "1-methylnaphthalene            0.033723  0.033784  0.034027  0.034403  \n",
       "1-pentene                      0.007141  0.007369  0.007696  0.007548  \n",
       "1,2,3-trimethylbenzene         0.001479  0.001744  0.001225  0.001165  \n",
       "1,2,3,4-tetrahydronaphthalene  0.005164  0.005885  0.005673  0.005463  \n",
       "...                                 ...       ...       ...       ...  \n",
       "RJ4_10_F24_90_interp          -0.001836 -0.001824 -0.001826 -0.001433  \n",
       "RJ4_15_F24_85_interp          -0.002195 -0.002186 -0.002192 -0.001714  \n",
       "RJ4_20_F24_80_interp          -0.002511 -0.002503 -0.002513 -0.001959  \n",
       "RJ4_25_F24_75_interp          -0.002782 -0.002776 -0.002788 -0.002170  \n",
       "RJ4_30_F24_70_interp          -0.003008 -0.003003 -0.003017 -0.002344  \n",
       "\n",
       "[248 rows x 3351 columns]"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_spectra_absorbs = pd.DataFrame.from_dict(dict_spectra, orient='index', columns = wv_numbers)\n",
    "df_spectra_absorbs.to_csv(\"data/df_spectra.csv\", index_label=\"name\")\n",
    "df_spectra_absorbs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_props_id_spectra = df_props_id.join(df_spectra_absorbs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_props_id_spectra = df_props_id.join(df_spectra_absorbs)\n",
    "df_props_id_spectra.to_csv(\"data/df_props_id_spectra.csv\", index_label=\"name\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<Figure size 432x288 with 0 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "wavenumbers = list(df_spectra_absorbs.columns)\n",
    "spectra_path = \"plots/spectra_plots\"\n",
    "\n",
    "fuel_names = df_spectra_absorbs.index.values.tolist()\n",
    "X = df_spectra_absorbs.values.astype(np.float64)\n",
    "max_abs =  np.amax(X)\n",
    "min_abs = np.amin(X)\n",
    "\n",
    "for i, spectra in enumerate(X):\n",
    "\n",
    "    plt.plot(wavenumbers, X[i])\n",
    "    plt.xlabel(\"Wavenumber\")\n",
    "    plt.ylabel(\"Absorbance\")\n",
    "    plt.grid()\n",
    "    \n",
    "    plt.ylim(min_abs,  max_abs)\n",
    "    plt.title(f\"{fuel_names[i]}\")\n",
    "    name = fuel_names[i].replace(\"/\",\"-\")\n",
    "    plt.savefig(f\"{spectra_path}/{name}_spectra.png\", bbox_inches='tight', dpi=800)\n",
    "    plt.clf()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Save baseline corrected spectra"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "def baseline_correction(df_spectra):\n",
    "    # subtracts minimum absorbance in a spectraum from all of the absorbances in a spectrum\n",
    "    # so the minimum absorbance from each spectra is zero.\n",
    "\n",
    "    wavenumbers = list(df_spectra.columns)\n",
    "\n",
    "    X = df_spectra.values.astype(np.float)\n",
    "    index_list= list(df_spectra.index.values)\n",
    "    corrected_spec = np.array(X)\n",
    "\n",
    "    for idx, spectra in enumerate(X):\n",
    "\n",
    "        min_abs = min(spectra)\n",
    "        spectra_bc = spectra - min_abs\n",
    "\n",
    "        corrected_spec[idx] = spectra_bc\n",
    "        \n",
    "        df_fuel = pd.DataFrame(spectra_bc, index=wavenumbers)\n",
    "        df_fuel.to_csv(f\"data/baseline_corrected_spectra/{index_list[idx]}_baseline_corrected.csv\", header=None, index=True) \n",
    "\n",
    "    df_bc = pd.DataFrame(data = corrected_spec,\n",
    "                        columns = wavenumbers, \n",
    "                        index = index_list)    \n",
    "\n",
    "    return df_bc"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_bc = baseline_correction(df_spectra_absorbs)\n",
    "df_bc"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_bc.to_csv(\"data/df_spectra_baseline_corrected.csv\", index_label=\"name\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "ename": "KeyboardInterrupt",
     "evalue": "",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/PIL/ImageFile.py\u001b[0m in \u001b[0;36m_save\u001b[0;34m(im, fp, tile, bufsize)\u001b[0m\n\u001b[1;32m    505\u001b[0m     \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 506\u001b[0;31m         \u001b[0mfh\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mfp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfileno\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    507\u001b[0m         \u001b[0mfp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mflush\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mAttributeError\u001b[0m: '_idat' object has no attribute 'fileno'",
      "\nDuring handling of the above exception, another exception occurred:\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m                         Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-32-31a9ca31e778>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m     17\u001b[0m     \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtitle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34mf\"{fuel_names[i]}\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     18\u001b[0m     \u001b[0mname\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mfuel_names\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mi\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreplace\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"/\"\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\"-\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 19\u001b[0;31m     \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msavefig\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34mf\"{spectra_path}/{name}_spectra_baseline_corrected.png\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbbox_inches\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m'tight'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdpi\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m800\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     20\u001b[0m     \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mclf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/pyplot.py\u001b[0m in \u001b[0;36msavefig\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m    857\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0msavefig\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    858\u001b[0m     \u001b[0mfig\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mgcf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 859\u001b[0;31m     \u001b[0mres\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msavefig\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    860\u001b[0m     \u001b[0mfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw_idle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m   \u001b[0;31m# need this if 'transparent=True' to reset colors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    861\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mres\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/figure.py\u001b[0m in \u001b[0;36msavefig\u001b[0;34m(self, fname, transparent, **kwargs)\u001b[0m\n\u001b[1;32m   2309\u001b[0m                 \u001b[0mpatch\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_edgecolor\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'none'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2310\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2311\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprint_figure\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   2312\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2313\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mtransparent\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/backend_bases.py\u001b[0m in \u001b[0;36mprint_figure\u001b[0;34m(self, filename, dpi, facecolor, edgecolor, orientation, format, bbox_inches, pad_inches, bbox_extra_artists, backend, **kwargs)\u001b[0m\n\u001b[1;32m   2215\u001b[0m                     \u001b[0morientation\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0morientation\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2216\u001b[0m                     \u001b[0mbbox_inches_restore\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0m_bbox_inches_restore\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2217\u001b[0;31m                     **kwargs)\n\u001b[0m\u001b[1;32m   2218\u001b[0m             \u001b[0;32mfinally\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2219\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mbbox_inches\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0mrestore_bbox\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/backend_bases.py\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m   1637\u001b[0m             \u001b[0mkwargs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpop\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0marg\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1638\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1639\u001b[0;31m         \u001b[0;32mreturn\u001b[0m \u001b[0mfunc\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1640\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1641\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mwrapper\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/backends/backend_agg.py\u001b[0m in \u001b[0;36mprint_png\u001b[0;34m(self, filename_or_obj, metadata, pil_kwargs, *args)\u001b[0m\n\u001b[1;32m    510\u001b[0m         mpl.image.imsave(\n\u001b[1;32m    511\u001b[0m             \u001b[0mfilename_or_obj\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbuffer_rgba\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mformat\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"png\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0morigin\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m\"upper\"\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 512\u001b[0;31m             dpi=self.figure.dpi, metadata=metadata, pil_kwargs=pil_kwargs)\n\u001b[0m\u001b[1;32m    513\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    514\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mprint_to_buffer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/matplotlib/image.py\u001b[0m in \u001b[0;36mimsave\u001b[0;34m(fname, arr, vmin, vmax, cmap, format, origin, dpi, metadata, pil_kwargs)\u001b[0m\n\u001b[1;32m   1603\u001b[0m         \u001b[0mpil_kwargs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msetdefault\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"format\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mformat\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1604\u001b[0m         \u001b[0mpil_kwargs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msetdefault\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"dpi\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mdpi\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdpi\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1605\u001b[0;31m         \u001b[0mimage\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msave\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mpil_kwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1606\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1607\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/PIL/Image.py\u001b[0m in \u001b[0;36msave\u001b[0;34m(self, fp, format, **params)\u001b[0m\n\u001b[1;32m   2156\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2157\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2158\u001b[0;31m             \u001b[0msave_handler\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfp\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfilename\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   2159\u001b[0m         \u001b[0;32mfinally\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   2160\u001b[0m             \u001b[0;31m# do what we can to clean up\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/PIL/PngImagePlugin.py\u001b[0m in \u001b[0;36m_save\u001b[0;34m(im, fp, filename, chunk, save_all)\u001b[0m\n\u001b[1;32m   1282\u001b[0m         \u001b[0m_write_multiple_frames\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mim\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfp\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mchunk\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrawmode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1283\u001b[0m     \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1284\u001b[0;31m         \u001b[0mImageFile\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_save\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mim\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0m_idat\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfp\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mchunk\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"zip\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;36m0\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0mim\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msize\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;36m0\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrawmode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1285\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1286\u001b[0m     \u001b[0mchunk\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfp\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34mb\"IEND\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34mb\"\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/lib/python3.7/site-packages/PIL/ImageFile.py\u001b[0m in \u001b[0;36m_save\u001b[0;34m(im, fp, tile, bufsize)\u001b[0m\n\u001b[1;32m    518\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    519\u001b[0m                 \u001b[0;32mwhile\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 520\u001b[0;31m                     \u001b[0ml\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0ms\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0md\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0me\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mencode\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mbufsize\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    521\u001b[0m                     \u001b[0mfp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwrite\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0md\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    522\u001b[0m                     \u001b[0;32mif\u001b[0m \u001b[0ms\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
     ]
    },
    {
     "data": {
      "image/png": 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kaUI67BvXm5mNIcWcNfQPaRHYCXxF0j2Szip9NDMzK4dijhH8dboVcBZwKHAh8LmSpjIzs7IpphAo/Xku8L2IuLdgnJmZVbhiCsFySb8jKQQ3ShoP5Esby8zMyqWYs4beCZwMPBYR7ZKmkOweMjOzMaCYs4bykuYAb5UUwK0R8d8lT2ZmZmVRzFlD3wQuBu4HVgLvlvSNUgczM7PyKGbX0MuAEyIiACR9n6QomJnZGFDMweKHgNkFw7OA+0oTx8zMym3IQiDpeknXAVOAByUtkbQEeAA4pJiZSzpb0kOSVkv6yF7avVBSr6RF+5jfzMwO0N52DX1pkHECzgDeMtyM0xvffwM4E1gPLJV0XUQ8MEi7zwM3FhvazMwOniELQUTc3Pdc0snAX5Lcj+Bx4LIi5n0qsDoiHkvnsRg4n2SLotB7gf8CXrgvwc3M7OBQegx4zwnSscCbSb79t5DcvP6DEXFEUTNOdvOcHRHvSocvAE6LiEsK2swAriG5//F3gV9FxM8HmddFwEUA06ZNm7d48WJaW1tpamoq+o2OBpWYGSoztzOXTyXmrsTMcGC5Fy5cuDwi5g86MSIGfZBcPXwzcHTBuMeGaj/I698AXFEwfAHw9QFtfgacnj6/Clg03HznzZsXERE33XRTVJpKzBxRmbmduXwqMXclZo44sNzAshjic3VvxwheT7JFcJOk3wKL2bc+htaTnGHUZyawYUCb+cBiSQBTgXMl9UTEL/ZhOWZmdgCGPGsoIv47It4EHAcsAd4PTJP0rSK7oV4KHCNprqRakqJy3YBlzI2IORExB/g58HcuAmZm5TXsdQQR0RYRP4qI80i+1a8AhjwVtOB1PcAlJGcDPQj8NCJWSbpY0sUHFtvMzA6WYq4s7hcRW4Bvp49i2t8A3DBg3KBnHEXEO/Yli5mZHRzFXFlsZmZjmAuBmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnGlbQQSDpb0kOSVkv6yCDT/0rSfenjdkknlTKPme273616mqVrtox0DCuh6lLNWFIV8A3gTGA9sFTSdRHxQEGzx4GXRcRWSecAlwOnlSqTme2bfD646OrlAKz53KtGOI2VSim3CE4FVkfEYxHRBSwGzi9sEBG3R8TWdPBOYGYJ85jZPtra3jXSEawMFBGlmbG0CDg7It6VDl8AnBYRlwzR/oPAcX3tB0y7CLgIYNq0afMWL15Ma2srTU1NJcleKpWYGSoztzMfHOt35vn4bR0AfOesRmpy2qPNaMw9nErMDAeWe+HChcsjYv5g00q2awjY8y8GBq06khYC7wTOGGx6RFxOstuI+fPnx4IFC1iyZAkLFiw4SFHLoxIzQ2XmduaD47bVm+G2uwB47imnMXNS4x5tRmPu4VRiZihd7lLuGloPzCoYnglsGNhI0onAFcD5EdFSwjxmto82t3b2P9+4s3MvLa2SlbIQLAWOkTRXUi3wZuC6wgaSZgPXAhdExMMlzGJm+2FTwYf/ZheCMatku4YiokfSJcCNQBVwZUSsknRxOv0y4JPAFOCbkgB6htqHZWblt7m1a9DnNraU8hgBEXEDcMOAcZcVPH8XsMfBYTMbHTa3djK1qZbNrV27bR3Y2FLSQmBmlW1zayeHTaynJx+7HS+wscWFwMyGlGwR1LGrO+9CMIa5ryEzG1JLaxdTm+qY2lTLsie2Mucjv+aWhzeNdCw7yFwIzGxQ+XzQ0trFlKZaDhlf33+M4CdL141wMjvYvGvIzAb1zM5ddPXmmdncQFdPvn98Y23VCKayUnAhMLNBPb65DYA5U8fR2tnbP97HCsYeFwIzG9Saze0AzJkyjpye7THG1xOMPT5GYGaDWtPSRm1VjsObG3jRkVP4wqITedmxh7C9o3uko9lB5kJgZoN6fHMbs6c0UpUTuZx44/xZHDGl0YVgDHIhMDMA7lu/je0d3WxtS3b9PNHSxpwp43ZrM7Ghhh27usnnS9N9vY0MHyMwMx7b1MprLr0NgObGGpZ+7BU80dLOy449ZLd2ExtqiICdnT1MbKgZiahWAt4iMDM2bNvV/3xbezd3P76Fzp48c6buuUUAsMO7h8YUFwIzo6UtOSV0yrhaAG5dvRmAuYPsGoKkWNjY4UJguynVrUttdOs7JfSqC08F4PZHk3tEDbVF4APGY4sLgfXb0tbF3I/ewLX3rB/pKFZmLa2dVOfEsYc1IcG967ZRV53jsAn1u7Wb2OhCMBa5EFi/h5/ZCcAHfnbvCCexctvS1sXkcbXUVVdxSFMdkF5INuBm9d4iGJtcCKzfMzuSA4YR0N2bH6a1jSWbW7uYkhaA6c0NAMwdsFsIXAjGKhcC6/fU9mfPHHl0U+sIJrFya2lL7kQGMKE+Oav8eYdP2KNdQ00VtVU5F4IxxoXA+j1dUAgeecaFIEtaWrv6zxg6Mt0SmHfEpD3aSWJCQw3bO9zf0FjiC8qs31PbO5g+sZ6ntu/iqe0dIx3Hyig5RpDsGvrgK5/Dnz93Gi86asqgbSePq2Frm7cIxhJvEVi/p7fv4uhDm6itztHS5m98WbGru5fWzh6mpLuGxtfX8LJjD0HSoO2bG2vZ0u6/j7HEhcD6PbV9F4dPbKC5oYbtvmAoM/ruL9B3ttBwJjfWss2FYExxIciYtS3tvO3Ku2kZcHOR7t48m1o7OWxiPZMaa33laIa0pBeT9W0RDGfSuFq2eNfQmOJCkDFX3vY4tzy8id+sfHq38Rt3dhIB0yfWM7Gxhm0+GJgZ/d1LFLlFMKmxhm3tXb4KfQxxIciYfPrPu6u7d7fxT6cHhw+bWE9zQ423CDKkr3uJvrOGhjN5XC09+WBnZ08pY1kZuRBkTE/aj/yWAQeD129NCsHhzQ00N9b4PPEM6TtGMLXYYwRpwdi80/cuHitcCDJmS/rtb+OAf+K+QjBzUgPNjbVs9cHAzNi4o5OmumoaaquKaj8jvfK472/GKp8LQcb07Q/etEchaGdqUy2NtdVMbKhhV3d+j91HNjat3dLOrMmNRbefPSVpu25re6kiWZm5EGTM02l/QgO3CNZt6WDGpOQfvDntYdJbBdnwREsbsyc3FN1+2vh6aqtyrG1xIRgrXAgy5NFNrazbkmzOb9q5a7dpa1ramJ1+K+y7GcnD7mZizOvo6mVNSztHH9pU9GtyOfGcw8Zz7/ptpQtmZeVCANz5WAv3rN3KsjVbaO8au2dC3PLwJgBefdLhtLR10ZP2MLq9o5snt3VwbPphcMLMiUiwfM2WEctq5XHv+m305oOTZ+3Zr9DevHDOZP64dhsdXd59OBZkvhBEBG++/E5e983bWXTZHXzldw/zx7VbWfnkdiA5zfLfbniQjTt2DTOn0W3dlnZ+s/JppjbVctrcyUTApvRskdtXbyYC5s+ZDMCE+hpeeMRkrr/vKXrzPld8LPvx3Wupr8lx+pGT9+l1Zz1vGp09eX6x4skSJbNyymyncxHBm7595x4Hya649XGuuPVxAF73ghmcMnsSl9/yGNfctZZlH38F9TXDn1mxta2Le9dvY92WdqZPbOAVx0/b75y9+eBPT+/gqEOailr2hm0d/GzZeiaNq+HEmc1MqK/m6juf4Ad3PEFvPnjVidM5dtp4AO5dt51JjbV86XcPMWtyAy84orl/Phe+ZA5/+6N7+MEda5i73+lttIoIrrl7Lb9csYFLFh7N+PqafXr9aXMnc/KsZr5440Nc8vwcC0oT08qkpIVA0tnAV4Eq4IqI+NyA6Uqnnwu0A++IiHtKmanPqg07uHvNFu5Od3/8/v1/xvaObt7/0xX9+9GvvedJrr0n+cbT2tnDS79wE1USMyY18NpTZnDPE1tZ9sSW/ityDx1fT0tbJ3c9nozrc8KMCZxw+ESeeHIX33roDtZtaae1s4fG2mqa6qvpzQeHN9fz/BnNQHJGz1PbO9jS1sX6rR20dvaQU3KjkIXPOZTZUxrp7M7T1tXDlrYuVm3YQWdPLzs6eli7Zc8DeBL8xckzOHHmRM476XCa6qqZNqGO9/9kBQAd3b1c+Y751FU/W2jOPuEwTj9yMv98/QPMnZBj8tHbOHFm86Drcld3L0+0tHPMoU173NHKSi8i6OzJ09mdp7Onl86e5IyvHbu62bmrh+MOm0A+go7uXra1d3HHoy3cuOoZ7n9yOy89ZirvffnR+7xMSXxx0Ylc8N27+Zc7d3FTy13MO2ISJxw+kefPnMi0Abe4tNFNpbpMXFIV8DBwJrAeWAq8JSIeKGhzLvBekkJwGvDViDhtb/OdP39+LFu2jCVLlrBgwYJ9yrS2pZ2fL1/HrMmNfPbXD/ZfNPXOM+byifOOB5J/qq7ePDW5HN+6+VH+8OAz/MUpM9i4s5Ov/+9qABprq2jv6qU6PWg2fWIDG7Z10NLWSX1NFSccPpFF82ZSU5Vjxbqt3PzwJta0tJPv7uLIw5qZPrGBuuocrZ099OaD2upcugXRQU2VOKSpjkMm1HPo+DpmNDcwo7mBHbu6uXf9du58tIWuAXcPO3R8HbMnN3LYxHqeO30CrznpcLp68zy6sZXNrV28+Kgpe9yE/P7127n6zjWMq6vm5cdN44xjpu6xvlo7e/jcbx7k2mVrae9Jil1XT572rl529fTynGnj2dHRTUtbF509eSbUV3PSrGbyEdy2uoUTZ05kYkMN//fIZs44eipScocrSdRUCSFqq3NAUFuVI5cTEVBTJXrzUJWjvwfMrp58//vO54OqnGisrSKXEzW5HN35PNU5saWti4aaatasW8fxR81he0c39TU5qnI5du7qRgIh6mv23Cvam4ctbZ3kJOpqqmioqaIq9+w0gJ58HgG9EURAVU4IqK+pYkJDDc2NNeQDculy1m9t5+ntuwiStlUSQfI/J0QuB9W5HEGw/skNTJ8+nd580JOP5Gdv0N7Vw45dPbR19tDe1UtHdy/5fPJ32tmTp6tn3+8md8KMCfzlqUfwxvkzqa7a/z3EO3d1809X38SDO+t4dFNr/xeg+pockxtraW6sZWJDDY21VQzRmSk5ieoqUZXLUZ0TVTlRnRO5dH3l9OzfQU5Kf4fJF5xcOiCUDj/7PGmj/t95/3SJxx97jCOPOjL5HejZedXVVJHPBzlBVS7Xf0e2jTt3UV9TRVVOTGqspbWzm+aGWmqrc7R19iCJuuocu7p7kURPb/L32txYS5XEptZddHbnmTahnrrqHE9u66C6SnT3Bk111Uyor6El/dvLR+z2d9/R3Utndy8dXb3ktq7lPYtevl+/K0nLI2L+oNNKWAheBHw6Il6ZDn8UICL+vaDNt4ElEfHjdPghYEFEPDXUfPe3EFx/7wbe++M/7jbu7xYcxYfOPq7oefSmH0C7unt55JlWjjxkHOPqit+oGi5zb/oHOFT3vwDtXT20dvZQX1NFfXXyh1lV4m/hv/mfm3iiZjbL1mzlwad28OS2ZIvptLmTmTGpgSnjapnSVMdtqzezubWL9Vvb2bmrh2kT6qiS2JDe8KbvQqSa9B+gsydPbz7P1vZuxtdXk34+0huBgMLDE9W55J8Ukn/a9s4euvNJu870g1CCmqocNTnR3dtLT75/luTS4tNYW00+YtAPTwFtXb001lbRWFtNR1dP/+v71nBVTkjqLwC96f9Pe1fvoPOszolpE+rJ5SCfTwpJTknBC4J8QE9vMq67u5v6utr+D8a+D8WG2iom1NfQVFfNuLpq6mty6fvJUV9TRV11jrqaHHXV6fPqZHxTXTV1NTke3dhKbTpuXG01J89uLvoq4mL0/V23dfbwwFM7uH/9dp7a3sHW9m62tnWxY1c37UMcVI5Iuj3p7St8/T/z/eOCpPgn6yz5shbpa/vWIenzvvn1TR9rzp1bwzfffdZ+vXZvhaCUu4ZmAOsKhteTfOsfrs0MYLdCIOki4KJ0sDUtGFOBzQcS8MOfhw8fyAz23QFnHiGD5n5imBcNnD5c+4Ns1KzrR4tvOmoy76NKzF2JmfkWTP3Wxfud+4ihJpSyEAz2NXVgjS6mDRFxOXD5bi+Ulg1V3UarSswMlZnbmcunEnNXYmYoXe5Snj66HphVMDwT2LAfbczMrIRKWQiWAsdImiupFngzcN2ANtcBb1PidGD73o4PmJnZwVeyXUMR0SPpEuBGktNHr4yIVZIuTqdfBtxAcsbQapLTRy/ch0VcPnyTUacSM0Nl5nbm8qnE3JWYGUqUu2RnDZmZWWXIfBcTZmZZ50JgZpZxo7YQSFoj6X5JKyQtS8dNlvR7SY+kPycVtP+opNWSHpL0yjLmvFLSRkkrC8btc05J89L3u1rS17S3q8pKk/nTkp5M1/eK9Krv0ZR5lqSbJD0oaZWkf0jHj9p1vZfMo31d10u6W9K9ae5/TseP5nU9VOZRva7T5VVJ+qOkX6XD5V/PETEqH8AaYOqAcV8APpI+/wjw+fT58cC9QB0wl+Qanqoy5fwz4AXAygPJCdwNvIjk2orfAOeUOfOngQ8O0na0ZJ4OvCB9Pp6k+5LjR/O63kvm0b6uBTSlz2uAu4DTR/m6HirzqF7X6fL+EbgG+FU6XPb1PGq3CIZwPvD99Pn3gdcWjF8cEZ0R8TjJWUinliNQRNwCDOy4f59ySpoOTIiIOyL5rf6g4DXlyjyU0ZL5qUg7JIyIncCDJFehj9p1vZfMQxnxzGnWiIi+uxLVpI9gdK/roTIPZcQzA0iaCbwKuGJAtrKu59FcCAL4naTlSrqYAJgW6XUG6c9D0/FDdVUxUvY154z0+cDx5XaJpPuU7Drq2xwddZklzQFOIfnWVxHrekBmGOXrOt1dsQLYCPw+Ikb9uh4iM4zudf2fwIeAwo6qyr6eR3MheElEvAA4B3iPpD/bS9uiuqoYBYbKORryfws4CjiZpK+nL6fjR1VmSU3AfwHvi4gde2s6yLgRyT1I5lG/riOiNyJOJrna/1RJJ+yl+ajIPUTmUbuuJZ0HbIyI5cW+ZJBxByXzqC0EEbEh/bkR+G+SXT3PpJtBpD83ps1HW1cV+5pzffp84PiyiYhn0n+kPPAdnt21NmoyS6oh+UD9UURcm44e1et6sMyVsK77RMQ2YAlwNqN8XfcpzDzK1/VLgNdIWgMsBv5c0g8ZgfU8KguBpHGSxvc9B84CVpJ0SfH2tNnbgV+mz68D3iypTtJc4BiSgycjZZ9yppt/OyWdnh7tf1vBa8qi7w8v9Rck63vUZE6X8V3gwYj4SsGkUbuuh8pcAev6EEnN6fMG4BXAnxjd63rQzKN5XUfERyNiZkTMIemC538j4q2MxHrelyPL5XoAR5IcHb8XWAV8LB0/BfgD8Ej6c3LBaz5GchT9IUp8lH9A1h+TbHJ2k1Tmd+5PTmA+yR/po8ClpFd9lzHz1cD9wH3pH9z0UZb5DJLN3fuAFenj3NG8rveSebSv6xOBP6b5VgKfTMeP5nU9VOZRva4LlrmAZ88aKvt6dhcTZmYZNyp3DZmZWfm4EJiZZZwLgZlZxrkQmJllnAuBmVnGuRDYmCHpPyS9r2D4RklXFAx/WdI/jki4Ikl6h6RLRzqHZYsLgY0ltwMvBpCUA6YCzyuY/mLgthHIVTaSqkY6g1UeFwIbS24jLQQkBWAlyRWXkyTVAc8FXilpqaSVki5X4rmS+q9ElzRH0n3p83mSbk47P7yx4NL/JZI+r6QP/IclvTQdv9s3ekm/krQgfd6avma5pP+RdGo6n8ckvabgfcyS9Fslfc5/qmBeb02Xt0LSt/s+9NP5fkbSXSRdEZvtExcCGzMi6Z+qR9JskoJwB0lvny8iufLyPuDSiHhhRJwANADnRcSDQK2kI9NZvQn4adpP0NeBRRExD7gS+NeCRVZHxKnA+4BPMbxxwJJ0XjuBzwJnknR98JmCdqcCf0XSUdobJM2X9Nw010si6VitN23TN9+VEXFaRNxaRA6z3VSPdACzg6xvq+DFwFdIuuN9MbCdZNfRQkkfAhqBySRdmFwP/BR4I/A5kg/cNwHPAU4Afp904UIVSdccffo6vlsOzCkiWxfw2/T5/UBnRHRLun/A638fES0Akq4l6aqiB5gHLE2zNPBsZ2S9JB3bme0XFwIba/qOEzyfZNfQOuADwA6Sb/RXAPMjYp2kTwP16et+Avws/eCNiHhE0vOBVREx1O6WzvRnL8/+L/Ww+5Z2fcHz7ni2T5d83+sjIi+p8H9xYL8vfV0Nfz8iPjpIjl0R0TtERrNhedeQjTW3AecBWyLpfngL0Eyye+iOtM1mJfcIWNT3ooh4lOQD/RMkRQGSjr0OkfQiSLqUllR48Hkwa4CTJeUkzWL/7pR3ppL71jaQ3GnqNpLOxxZJOjTNMlnSEfsxb7M9eIvAxpr7Sc4WumbAuKaI2CzpO+nwGmDpgNf+BPgiyf1giYguSYuAr0maSPL/8p8ku5OGchvweLqMlcA9+/EebiXpNfNo4JqIWAYg6eMkd+3LkfQc+x7gif2Yv9lu3PuomVnGedeQmVnGuRCYmWWcC4GZWca5EJiZZZwLgZlZxrkQmJllnAuBmVnG/X8z+hSU9eh9+QAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "spectra_path = \"plots/spectra_plots\"\n",
    "\n",
    "wavenumbers = list(df_bc.columns)\n",
    "fuel_names = df_bc.index.values.tolist()\n",
    "X = df_bc.values.astype(np.float)\n",
    "max_abs =  np.amax(X)\n",
    "min_abs = np.amin(X)\n",
    "\n",
    "for i, spectra in enumerate(X):\n",
    "\n",
    "    plt.plot(wavenumbers, X[i])\n",
    "    plt.xlabel(\"Wavenumber\")\n",
    "    plt.ylabel(\"Absorbance\")\n",
    "    plt.grid()\n",
    "    \n",
    "    plt.ylim(min_abs,  max_abs)\n",
    "    plt.title(f\"{fuel_names[i]}\")\n",
    "    name = fuel_names[i].replace(\"/\",\"-\")\n",
    "    plt.savefig(f\"{spectra_path}/{name}_spectra_baseline_corrected.png\", bbox_inches='tight', dpi=800)\n",
    "    plt.clf()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "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": "3.8.8"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}