Data Preparation (long sheet).ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "import matplotlib.pyplot as plt\n",
    "\n",
    "# pandas and numpy for data manipulation\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "\n",
    "# Import the tpot regressor\n",
    "from tpot import TPOTRegressor"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "data = pd.read_excel('data/raw_data.xlsx')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "scrolled": true
   },
   "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>The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10</th>\n",
       "      <th>Unnamed: 1</th>\n",
       "      <th>Unnamed: 2</th>\n",
       "      <th>Unnamed: 3</th>\n",
       "      <th>Unnamed: 4</th>\n",
       "      <th>Unnamed: 5</th>\n",
       "      <th>Unnamed: 6</th>\n",
       "      <th>Unnamed: 7</th>\n",
       "      <th>Unnamed: 8</th>\n",
       "      <th>Unnamed: 9</th>\n",
       "      <th>...</th>\n",
       "      <th>Unnamed: 78</th>\n",
       "      <th>Unnamed: 79</th>\n",
       "      <th>Unnamed: 80</th>\n",
       "      <th>Unnamed: 81</th>\n",
       "      <th>Unnamed: 82</th>\n",
       "      <th>Unnamed: 83</th>\n",
       "      <th>Unnamed: 84</th>\n",
       "      <th>Unnamed: 85</th>\n",
       "      <th>Unnamed: 86</th>\n",
       "      <th>Unnamed: 87</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Compounds</td>\n",
       "      <td>Chemical_class</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>SA.A_TSB_A</td>\n",
       "      <td>SA.A_TSB_B</td>\n",
       "      <td>SA.A_TSB_C</td>\n",
       "      <td>SA.A_TSB_D</td>\n",
       "      <td>SA.A_TSB_E</td>\n",
       "      <td>SA.B_TSB_A</td>\n",
       "      <td>...</td>\n",
       "      <td>EC.A_TSB_A</td>\n",
       "      <td>EC.A_TSB_B</td>\n",
       "      <td>EC.A_TSB_C</td>\n",
       "      <td>EC.A_TSB_D</td>\n",
       "      <td>EC.A_TSB_E</td>\n",
       "      <td>EC.B_TSB_A</td>\n",
       "      <td>EC.B_TSB_B</td>\n",
       "      <td>EC.B_TSB_C</td>\n",
       "      <td>EC.B_TSB_D</td>\n",
       "      <td>EC.B_TSB_E</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ethyl Acetate</td>\n",
       "      <td>Ester</td>\n",
       "      <td>888±8 (234)</td>\n",
       "      <td>43.0</td>\n",
       "      <td>465374</td>\n",
       "      <td>193151</td>\n",
       "      <td>403286</td>\n",
       "      <td>129833</td>\n",
       "      <td>117105</td>\n",
       "      <td>316764</td>\n",
       "      <td>...</td>\n",
       "      <td>887825</td>\n",
       "      <td>670603</td>\n",
       "      <td>576884</td>\n",
       "      <td>636851</td>\n",
       "      <td>NaN</td>\n",
       "      <td>119313</td>\n",
       "      <td>128397</td>\n",
       "      <td>309004</td>\n",
       "      <td>548442</td>\n",
       "      <td>339404</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>932±8 (</td>\n",
       "      <td>45.0</td>\n",
       "      <td>1027715</td>\n",
       "      <td>1050974</td>\n",
       "      <td>1850391</td>\n",
       "      <td>5140770</td>\n",
       "      <td>3422557</td>\n",
       "      <td>914667</td>\n",
       "      <td>...</td>\n",
       "      <td>7585417</td>\n",
       "      <td>7461659</td>\n",
       "      <td>2372532</td>\n",
       "      <td>5114072</td>\n",
       "      <td>7870420</td>\n",
       "      <td>1364553</td>\n",
       "      <td>1451138</td>\n",
       "      <td>5650813</td>\n",
       "      <td>3588158</td>\n",
       "      <td>3962927</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Propanoic acid, ethyl ester</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>953±7 (87)</td>\n",
       "      <td>57.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 88 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  \\\n",
       "0                                                NaN                                 \n",
       "1                                          Compounds                                 \n",
       "2                                      Ethyl Acetate                                 \n",
       "3                                            Ethanol                                 \n",
       "4                        Propanoic acid, ethyl ester                                 \n",
       "\n",
       "               Unnamed: 1   Unnamed: 2  Unnamed: 3  Unnamed: 4  Unnamed: 5  \\\n",
       "0                     NaN          NaN         NaN         NaN         NaN   \n",
       "1          Chemical_class          NaN         NaN  SA.A_TSB_A  SA.A_TSB_B   \n",
       "2                   Ester  888±8 (234)        43.0      465374      193151   \n",
       "3                 Alcohol      932±8 (        45.0     1027715     1050974   \n",
       "4  Fatty acid ethyl ester   953±7 (87)        57.0         NaN         NaN   \n",
       "\n",
       "   Unnamed: 6  Unnamed: 7  Unnamed: 8  Unnamed: 9  ... Unnamed: 78  \\\n",
       "0         NaN         NaN         NaN         NaN  ...         NaN   \n",
       "1  SA.A_TSB_C  SA.A_TSB_D  SA.A_TSB_E  SA.B_TSB_A  ...  EC.A_TSB_A   \n",
       "2      403286      129833      117105      316764  ...      887825   \n",
       "3     1850391     5140770     3422557      914667  ...     7585417   \n",
       "4         NaN         NaN         NaN         NaN  ...           0   \n",
       "\n",
       "  Unnamed: 79 Unnamed: 80 Unnamed: 81 Unnamed: 82 Unnamed: 83 Unnamed: 84  \\\n",
       "0         NaN         NaN         NaN         NaN         NaN         NaN   \n",
       "1  EC.A_TSB_B  EC.A_TSB_C  EC.A_TSB_D  EC.A_TSB_E  EC.B_TSB_A  EC.B_TSB_B   \n",
       "2      670603      576884      636851         NaN      119313      128397   \n",
       "3     7461659     2372532     5114072     7870420     1364553     1451138   \n",
       "4           0           0           0           0           0           0   \n",
       "\n",
       "  Unnamed: 85 Unnamed: 86 Unnamed: 87  \n",
       "0         NaN         NaN         NaN  \n",
       "1  EC.B_TSB_C  EC.B_TSB_D  EC.B_TSB_E  \n",
       "2      309004      548442      339404  \n",
       "3     5650813     3588158     3962927  \n",
       "4           0           0           0  \n",
       "\n",
       "[5 rows x 88 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "new_data_1 = data.swapaxes(\"index\", \"columns\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "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>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "      <th>3</th>\n",
       "      <th>4</th>\n",
       "      <th>5</th>\n",
       "      <th>6</th>\n",
       "      <th>7</th>\n",
       "      <th>8</th>\n",
       "      <th>9</th>\n",
       "      <th>...</th>\n",
       "      <th>59</th>\n",
       "      <th>60</th>\n",
       "      <th>61</th>\n",
       "      <th>62</th>\n",
       "      <th>63</th>\n",
       "      <th>64</th>\n",
       "      <th>65</th>\n",
       "      <th>66</th>\n",
       "      <th>67</th>\n",
       "      <th>68</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10</th>\n",
       "      <td>NaN</td>\n",
       "      <td>Compounds</td>\n",
       "      <td>Ethyl Acetate</td>\n",
       "      <td>Ethanol</td>\n",
       "      <td>Propanoic acid, ethyl ester</td>\n",
       "      <td>2-Pentanone</td>\n",
       "      <td>Decane</td>\n",
       "      <td>Methyl Isobutyl Ketone</td>\n",
       "      <td>Amylene hydrate</td>\n",
       "      <td>Butanoic acid, 2-methyl-, methyl ester</td>\n",
       "      <td>...</td>\n",
       "      <td>1-Dodecanol</td>\n",
       "      <td>Methyl tetradecanoate</td>\n",
       "      <td>2-Pentadecanone</td>\n",
       "      <td>Tetradecanoic acid, ethyl ester</td>\n",
       "      <td>Hexadecanal</td>\n",
       "      <td>n-Tridecan-1-ol</td>\n",
       "      <td>1-Tetradecanol</td>\n",
       "      <td>n-Pentadecanol</td>\n",
       "      <td>1-Hexadecanol</td>\n",
       "      <td>Indole</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 1</th>\n",
       "      <td>NaN</td>\n",
       "      <td>Chemical_class</td>\n",
       "      <td>Ester</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Alkane</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>...</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Aldehyde</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Indole</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 2</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>888±8 (234)</td>\n",
       "      <td>932±8 (</td>\n",
       "      <td>953±7 (87)</td>\n",
       "      <td>981±11 (141)</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1010±7 (44</td>\n",
       "      <td>1008±12</td>\n",
       "      <td>1010</td>\n",
       "      <td>...</td>\n",
       "      <td>1966±10 (84)</td>\n",
       "      <td>2005±15 (31)</td>\n",
       "      <td>2019±8 (30</td>\n",
       "      <td>2049±11 (59)</td>\n",
       "      <td>2124±14 (18)</td>\n",
       "      <td>2074±20</td>\n",
       "      <td>2165±10 (27)</td>\n",
       "      <td>2254±15</td>\n",
       "      <td>2382±5 (49)</td>\n",
       "      <td>2445±10 (46)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 3</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>43.0</td>\n",
       "      <td>45.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>59.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>...</td>\n",
       "      <td>55.0</td>\n",
       "      <td>74.0</td>\n",
       "      <td>58.0</td>\n",
       "      <td>88.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>117.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 4</th>\n",
       "      <td>NaN</td>\n",
       "      <td>SA.A_TSB_A</td>\n",
       "      <td>465374</td>\n",
       "      <td>1027715</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1289650</td>\n",
       "      <td>800581</td>\n",
       "      <td>324424</td>\n",
       "      <td>73015</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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>Unnamed: 83</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_A</td>\n",
       "      <td>119313</td>\n",
       "      <td>1364553</td>\n",
       "      <td>0</td>\n",
       "      <td>169495</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>289615</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>60325589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 84</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_B</td>\n",
       "      <td>128397</td>\n",
       "      <td>1451138</td>\n",
       "      <td>0</td>\n",
       "      <td>359499</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>749942</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>78672</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>107880324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 85</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_C</td>\n",
       "      <td>309004</td>\n",
       "      <td>5650813</td>\n",
       "      <td>0</td>\n",
       "      <td>875905</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>109170</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>479315</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>84426</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>72102392</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 86</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_D</td>\n",
       "      <td>548442</td>\n",
       "      <td>3588158</td>\n",
       "      <td>0</td>\n",
       "      <td>637563</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60834</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2750809</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>146349</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>85257546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 87</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_E</td>\n",
       "      <td>339404</td>\n",
       "      <td>3962927</td>\n",
       "      <td>0</td>\n",
       "      <td>2988409</td>\n",
       "      <td>348154</td>\n",
       "      <td>NaN</td>\n",
       "      <td>694251</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>8172616</td>\n",
       "      <td>698476</td>\n",
       "      <td>382222</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>635257</td>\n",
       "      <td>0</td>\n",
       "      <td>482026</td>\n",
       "      <td>97156549</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>88 rows × 69 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                     0               1   \\\n",
       "The data on this sheet was used to formulate Fi...  NaN       Compounds   \n",
       "Unnamed: 1                                          NaN  Chemical_class   \n",
       "Unnamed: 2                                          NaN             NaN   \n",
       "Unnamed: 3                                          NaN             NaN   \n",
       "Unnamed: 4                                          NaN      SA.A_TSB_A   \n",
       "...                                                 ...             ...   \n",
       "Unnamed: 83                                         NaN      EC.B_TSB_A   \n",
       "Unnamed: 84                                         NaN      EC.B_TSB_B   \n",
       "Unnamed: 85                                         NaN      EC.B_TSB_C   \n",
       "Unnamed: 86                                         NaN      EC.B_TSB_D   \n",
       "Unnamed: 87                                         NaN      EC.B_TSB_E   \n",
       "\n",
       "                                                                2        3   \\\n",
       "The data on this sheet was used to formulate Fi...   Ethyl Acetate  Ethanol   \n",
       "Unnamed: 1                                                   Ester  Alcohol   \n",
       "Unnamed: 2                                             888±8 (234)  932±8 (   \n",
       "Unnamed: 3                                                    43.0     45.0   \n",
       "Unnamed: 4                                                  465374  1027715   \n",
       "...                                                            ...      ...   \n",
       "Unnamed: 83                                                 119313  1364553   \n",
       "Unnamed: 84                                                 128397  1451138   \n",
       "Unnamed: 85                                                 309004  5650813   \n",
       "Unnamed: 86                                                 548442  3588158   \n",
       "Unnamed: 87                                                 339404  3962927   \n",
       "\n",
       "                                                                             4   \\\n",
       "The data on this sheet was used to formulate Fi...  Propanoic acid, ethyl ester   \n",
       "Unnamed: 1                                               Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                           953±7 (87)   \n",
       "Unnamed: 3                                                                 57.0   \n",
       "Unnamed: 4                                                                  NaN   \n",
       "...                                                                         ...   \n",
       "Unnamed: 83                                                                   0   \n",
       "Unnamed: 84                                                                   0   \n",
       "Unnamed: 85                                                                   0   \n",
       "Unnamed: 86                                                                   0   \n",
       "Unnamed: 87                                                                   0   \n",
       "\n",
       "                                                              5       6   \\\n",
       "The data on this sheet was used to formulate Fi...   2-Pentanone  Decane   \n",
       "Unnamed: 1                                                Ketone  Alkane   \n",
       "Unnamed: 2                                          981±11 (141)     NaN   \n",
       "Unnamed: 3                                                  43.0    43.0   \n",
       "Unnamed: 4                                               1289650  800581   \n",
       "...                                                          ...     ...   \n",
       "Unnamed: 83                                               169495       0   \n",
       "Unnamed: 84                                               359499       0   \n",
       "Unnamed: 85                                               875905       0   \n",
       "Unnamed: 86                                               637563       0   \n",
       "Unnamed: 87                                              2988409  348154   \n",
       "\n",
       "                                                                        7   \\\n",
       "The data on this sheet was used to formulate Fi...  Methyl Isobutyl Ketone   \n",
       "Unnamed: 1                                                          Ketone   \n",
       "Unnamed: 2                                                      1010±7 (44   \n",
       "Unnamed: 3                                                            43.0   \n",
       "Unnamed: 4                                                          324424   \n",
       "...                                                                    ...   \n",
       "Unnamed: 83                                                            NaN   \n",
       "Unnamed: 84                                                            NaN   \n",
       "Unnamed: 85                                                            NaN   \n",
       "Unnamed: 86                                                            NaN   \n",
       "Unnamed: 87                                                            NaN   \n",
       "\n",
       "                                                                 8   \\\n",
       "The data on this sheet was used to formulate Fi...  Amylene hydrate   \n",
       "Unnamed: 1                                                  Alcohol   \n",
       "Unnamed: 2                                                 1008±12    \n",
       "Unnamed: 3                                                     59.0   \n",
       "Unnamed: 4                                                    73015   \n",
       "...                                                             ...   \n",
       "Unnamed: 83                                                       0   \n",
       "Unnamed: 84                                                       0   \n",
       "Unnamed: 85                                                  109170   \n",
       "Unnamed: 86                                                   60834   \n",
       "Unnamed: 87                                                  694251   \n",
       "\n",
       "                                                                                        9   \\\n",
       "The data on this sheet was used to formulate Fi...  Butanoic acid, 2-methyl-, methyl ester   \n",
       "Unnamed: 1                                                          Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                                            1010   \n",
       "Unnamed: 3                                                                            57.0   \n",
       "Unnamed: 4                                                                             NaN   \n",
       "...                                                                                    ...   \n",
       "Unnamed: 83                                                                            NaN   \n",
       "Unnamed: 84                                                                            NaN   \n",
       "Unnamed: 85                                                                            NaN   \n",
       "Unnamed: 86                                                                            NaN   \n",
       "Unnamed: 87                                                                            NaN   \n",
       "\n",
       "                                                    ...            59  \\\n",
       "The data on this sheet was used to formulate Fi...  ...   1-Dodecanol   \n",
       "Unnamed: 1                                          ...       Alcohol   \n",
       "Unnamed: 2                                          ...  1966±10 (84)   \n",
       "Unnamed: 3                                          ...          55.0   \n",
       "Unnamed: 4                                          ...           NaN   \n",
       "...                                                 ...           ...   \n",
       "Unnamed: 83                                         ...        289615   \n",
       "Unnamed: 84                                         ...        749942   \n",
       "Unnamed: 85                                         ...        479315   \n",
       "Unnamed: 86                                         ...       2750809   \n",
       "Unnamed: 87                                         ...       8172616   \n",
       "\n",
       "                                                                        60  \\\n",
       "The data on this sheet was used to formulate Fi...   Methyl tetradecanoate   \n",
       "Unnamed: 1                                          Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                    2005±15 (31)   \n",
       "Unnamed: 3                                                            74.0   \n",
       "Unnamed: 4                                                             NaN   \n",
       "...                                                                    ...   \n",
       "Unnamed: 83                                                              0   \n",
       "Unnamed: 84                                                              0   \n",
       "Unnamed: 85                                                              0   \n",
       "Unnamed: 86                                                              0   \n",
       "Unnamed: 87                                                         698476   \n",
       "\n",
       "                                                                  61  \\\n",
       "The data on this sheet was used to formulate Fi...   2-Pentadecanone   \n",
       "Unnamed: 1                                                    Ketone   \n",
       "Unnamed: 2                                                2019±8 (30   \n",
       "Unnamed: 3                                                      58.0   \n",
       "Unnamed: 4                                                       NaN   \n",
       "...                                                              ...   \n",
       "Unnamed: 83                                                        0   \n",
       "Unnamed: 84                                                        0   \n",
       "Unnamed: 85                                                        0   \n",
       "Unnamed: 86                                                        0   \n",
       "Unnamed: 87                                                   382222   \n",
       "\n",
       "                                                                                 62  \\\n",
       "The data on this sheet was used to formulate Fi...  Tetradecanoic acid, ethyl ester   \n",
       "Unnamed: 1                                                   Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                             2049±11 (59)   \n",
       "Unnamed: 3                                                                     88.0   \n",
       "Unnamed: 4                                                                      NaN   \n",
       "...                                                                             ...   \n",
       "Unnamed: 83                                                                       0   \n",
       "Unnamed: 84                                                                       0   \n",
       "Unnamed: 85                                                                       0   \n",
       "Unnamed: 86                                                                       0   \n",
       "Unnamed: 87                                                                       0   \n",
       "\n",
       "                                                              63  \\\n",
       "The data on this sheet was used to formulate Fi...   Hexadecanal   \n",
       "Unnamed: 1                                              Aldehyde   \n",
       "Unnamed: 2                                          2124±14 (18)   \n",
       "Unnamed: 3                                                  57.0   \n",
       "Unnamed: 4                                                   NaN   \n",
       "...                                                          ...   \n",
       "Unnamed: 83                                                    0   \n",
       "Unnamed: 84                                                    0   \n",
       "Unnamed: 85                                                    0   \n",
       "Unnamed: 86                                                    0   \n",
       "Unnamed: 87                                                    0   \n",
       "\n",
       "                                                                 64  \\\n",
       "The data on this sheet was used to formulate Fi...  n-Tridecan-1-ol   \n",
       "Unnamed: 1                                                  Alcohol   \n",
       "Unnamed: 2                                                  2074±20   \n",
       "Unnamed: 3                                                     55.0   \n",
       "Unnamed: 4                                                      NaN   \n",
       "...                                                             ...   \n",
       "Unnamed: 83                                                       0   \n",
       "Unnamed: 84                                                       0   \n",
       "Unnamed: 85                                                       0   \n",
       "Unnamed: 86                                                       0   \n",
       "Unnamed: 87                                                       0   \n",
       "\n",
       "                                                                65  \\\n",
       "The data on this sheet was used to formulate Fi...  1-Tetradecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                            2165±10 (27)   \n",
       "Unnamed: 3                                                    55.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                  78672   \n",
       "Unnamed: 85                                                  84426   \n",
       "Unnamed: 86                                                 146349   \n",
       "Unnamed: 87                                                 635257   \n",
       "\n",
       "                                                                66  \\\n",
       "The data on this sheet was used to formulate Fi...  n-Pentadecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                                 2254±15   \n",
       "Unnamed: 3                                                    83.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                      0   \n",
       "Unnamed: 85                                                      0   \n",
       "Unnamed: 86                                                      0   \n",
       "Unnamed: 87                                                      0   \n",
       "\n",
       "                                                                67  \\\n",
       "The data on this sheet was used to formulate Fi...   1-Hexadecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                             2382±5 (49)   \n",
       "Unnamed: 3                                                    83.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                      0   \n",
       "Unnamed: 85                                                      0   \n",
       "Unnamed: 86                                                      0   \n",
       "Unnamed: 87                                                 482026   \n",
       "\n",
       "                                                              68  \n",
       "The data on this sheet was used to formulate Fi...        Indole  \n",
       "Unnamed: 1                                                Indole  \n",
       "Unnamed: 2                                          2445±10 (46)  \n",
       "Unnamed: 3                                                 117.0  \n",
       "Unnamed: 4                                                   NaN  \n",
       "...                                                          ...  \n",
       "Unnamed: 83                                             60325589  \n",
       "Unnamed: 84                                            107880324  \n",
       "Unnamed: 85                                             72102392  \n",
       "Unnamed: 86                                             85257546  \n",
       "Unnamed: 87                                             97156549  \n",
       "\n",
       "[88 rows x 69 columns]"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "new_data_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [],
   "source": [
    "columns_1 = new_data_1.iloc[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [],
   "source": [
    "columns_2 = new_data_1.iloc[1]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "pandas.core.series.Series"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "type(columns_2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0     False\n",
       "1     False\n",
       "2     False\n",
       "3     False\n",
       "4     False\n",
       "      ...  \n",
       "64    False\n",
       "65    False\n",
       "66    False\n",
       "67    False\n",
       "68    False\n",
       "Name: The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10, Length: 69, dtype: bool"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "columns_1.duplicated()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "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>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "      <th>3</th>\n",
       "      <th>4</th>\n",
       "      <th>5</th>\n",
       "      <th>6</th>\n",
       "      <th>7</th>\n",
       "      <th>8</th>\n",
       "      <th>9</th>\n",
       "      <th>...</th>\n",
       "      <th>59</th>\n",
       "      <th>60</th>\n",
       "      <th>61</th>\n",
       "      <th>62</th>\n",
       "      <th>63</th>\n",
       "      <th>64</th>\n",
       "      <th>65</th>\n",
       "      <th>66</th>\n",
       "      <th>67</th>\n",
       "      <th>68</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10</th>\n",
       "      <td>NaN</td>\n",
       "      <td>Compounds</td>\n",
       "      <td>Ethyl Acetate</td>\n",
       "      <td>Ethanol</td>\n",
       "      <td>Propanoic acid, ethyl ester</td>\n",
       "      <td>2-Pentanone</td>\n",
       "      <td>Decane</td>\n",
       "      <td>Methyl Isobutyl Ketone</td>\n",
       "      <td>Amylene hydrate</td>\n",
       "      <td>Butanoic acid, 2-methyl-, methyl ester</td>\n",
       "      <td>...</td>\n",
       "      <td>1-Dodecanol</td>\n",
       "      <td>Methyl tetradecanoate</td>\n",
       "      <td>2-Pentadecanone</td>\n",
       "      <td>Tetradecanoic acid, ethyl ester</td>\n",
       "      <td>Hexadecanal</td>\n",
       "      <td>n-Tridecan-1-ol</td>\n",
       "      <td>1-Tetradecanol</td>\n",
       "      <td>n-Pentadecanol</td>\n",
       "      <td>1-Hexadecanol</td>\n",
       "      <td>Indole</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 1</th>\n",
       "      <td>NaN</td>\n",
       "      <td>Chemical_class</td>\n",
       "      <td>Ester</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Alkane</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>...</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Ketone</td>\n",
       "      <td>Fatty acid ethyl ester</td>\n",
       "      <td>Aldehyde</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Alcohol</td>\n",
       "      <td>Indole</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 2</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>888±8 (234)</td>\n",
       "      <td>932±8 (</td>\n",
       "      <td>953±7 (87)</td>\n",
       "      <td>981±11 (141)</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1010±7 (44</td>\n",
       "      <td>1008±12</td>\n",
       "      <td>1010</td>\n",
       "      <td>...</td>\n",
       "      <td>1966±10 (84)</td>\n",
       "      <td>2005±15 (31)</td>\n",
       "      <td>2019±8 (30</td>\n",
       "      <td>2049±11 (59)</td>\n",
       "      <td>2124±14 (18)</td>\n",
       "      <td>2074±20</td>\n",
       "      <td>2165±10 (27)</td>\n",
       "      <td>2254±15</td>\n",
       "      <td>2382±5 (49)</td>\n",
       "      <td>2445±10 (46)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 3</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>43.0</td>\n",
       "      <td>45.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>59.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>...</td>\n",
       "      <td>55.0</td>\n",
       "      <td>74.0</td>\n",
       "      <td>58.0</td>\n",
       "      <td>88.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>117.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 4</th>\n",
       "      <td>NaN</td>\n",
       "      <td>SA.A_TSB_A</td>\n",
       "      <td>465374</td>\n",
       "      <td>1027715</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1289650</td>\n",
       "      <td>800581</td>\n",
       "      <td>324424</td>\n",
       "      <td>73015</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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>Unnamed: 83</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_A</td>\n",
       "      <td>119313</td>\n",
       "      <td>1364553</td>\n",
       "      <td>0</td>\n",
       "      <td>169495</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>289615</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>60325589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 84</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_B</td>\n",
       "      <td>128397</td>\n",
       "      <td>1451138</td>\n",
       "      <td>0</td>\n",
       "      <td>359499</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>749942</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>78672</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>107880324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 85</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_C</td>\n",
       "      <td>309004</td>\n",
       "      <td>5650813</td>\n",
       "      <td>0</td>\n",
       "      <td>875905</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>109170</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>479315</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>84426</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>72102392</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 86</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_D</td>\n",
       "      <td>548442</td>\n",
       "      <td>3588158</td>\n",
       "      <td>0</td>\n",
       "      <td>637563</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60834</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2750809</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>146349</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>85257546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 87</th>\n",
       "      <td>NaN</td>\n",
       "      <td>EC.B_TSB_E</td>\n",
       "      <td>339404</td>\n",
       "      <td>3962927</td>\n",
       "      <td>0</td>\n",
       "      <td>2988409</td>\n",
       "      <td>348154</td>\n",
       "      <td>NaN</td>\n",
       "      <td>694251</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>8172616</td>\n",
       "      <td>698476</td>\n",
       "      <td>382222</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>635257</td>\n",
       "      <td>0</td>\n",
       "      <td>482026</td>\n",
       "      <td>97156549</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>88 rows × 69 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                     0               1   \\\n",
       "The data on this sheet was used to formulate Fi...  NaN       Compounds   \n",
       "Unnamed: 1                                          NaN  Chemical_class   \n",
       "Unnamed: 2                                          NaN             NaN   \n",
       "Unnamed: 3                                          NaN             NaN   \n",
       "Unnamed: 4                                          NaN      SA.A_TSB_A   \n",
       "...                                                 ...             ...   \n",
       "Unnamed: 83                                         NaN      EC.B_TSB_A   \n",
       "Unnamed: 84                                         NaN      EC.B_TSB_B   \n",
       "Unnamed: 85                                         NaN      EC.B_TSB_C   \n",
       "Unnamed: 86                                         NaN      EC.B_TSB_D   \n",
       "Unnamed: 87                                         NaN      EC.B_TSB_E   \n",
       "\n",
       "                                                                2        3   \\\n",
       "The data on this sheet was used to formulate Fi...   Ethyl Acetate  Ethanol   \n",
       "Unnamed: 1                                                   Ester  Alcohol   \n",
       "Unnamed: 2                                             888±8 (234)  932±8 (   \n",
       "Unnamed: 3                                                    43.0     45.0   \n",
       "Unnamed: 4                                                  465374  1027715   \n",
       "...                                                            ...      ...   \n",
       "Unnamed: 83                                                 119313  1364553   \n",
       "Unnamed: 84                                                 128397  1451138   \n",
       "Unnamed: 85                                                 309004  5650813   \n",
       "Unnamed: 86                                                 548442  3588158   \n",
       "Unnamed: 87                                                 339404  3962927   \n",
       "\n",
       "                                                                             4   \\\n",
       "The data on this sheet was used to formulate Fi...  Propanoic acid, ethyl ester   \n",
       "Unnamed: 1                                               Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                           953±7 (87)   \n",
       "Unnamed: 3                                                                 57.0   \n",
       "Unnamed: 4                                                                  NaN   \n",
       "...                                                                         ...   \n",
       "Unnamed: 83                                                                   0   \n",
       "Unnamed: 84                                                                   0   \n",
       "Unnamed: 85                                                                   0   \n",
       "Unnamed: 86                                                                   0   \n",
       "Unnamed: 87                                                                   0   \n",
       "\n",
       "                                                              5       6   \\\n",
       "The data on this sheet was used to formulate Fi...   2-Pentanone  Decane   \n",
       "Unnamed: 1                                                Ketone  Alkane   \n",
       "Unnamed: 2                                          981±11 (141)     NaN   \n",
       "Unnamed: 3                                                  43.0    43.0   \n",
       "Unnamed: 4                                               1289650  800581   \n",
       "...                                                          ...     ...   \n",
       "Unnamed: 83                                               169495       0   \n",
       "Unnamed: 84                                               359499       0   \n",
       "Unnamed: 85                                               875905       0   \n",
       "Unnamed: 86                                               637563       0   \n",
       "Unnamed: 87                                              2988409  348154   \n",
       "\n",
       "                                                                        7   \\\n",
       "The data on this sheet was used to formulate Fi...  Methyl Isobutyl Ketone   \n",
       "Unnamed: 1                                                          Ketone   \n",
       "Unnamed: 2                                                      1010±7 (44   \n",
       "Unnamed: 3                                                            43.0   \n",
       "Unnamed: 4                                                          324424   \n",
       "...                                                                    ...   \n",
       "Unnamed: 83                                                            NaN   \n",
       "Unnamed: 84                                                            NaN   \n",
       "Unnamed: 85                                                            NaN   \n",
       "Unnamed: 86                                                            NaN   \n",
       "Unnamed: 87                                                            NaN   \n",
       "\n",
       "                                                                 8   \\\n",
       "The data on this sheet was used to formulate Fi...  Amylene hydrate   \n",
       "Unnamed: 1                                                  Alcohol   \n",
       "Unnamed: 2                                                 1008±12    \n",
       "Unnamed: 3                                                     59.0   \n",
       "Unnamed: 4                                                    73015   \n",
       "...                                                             ...   \n",
       "Unnamed: 83                                                       0   \n",
       "Unnamed: 84                                                       0   \n",
       "Unnamed: 85                                                  109170   \n",
       "Unnamed: 86                                                   60834   \n",
       "Unnamed: 87                                                  694251   \n",
       "\n",
       "                                                                                        9   \\\n",
       "The data on this sheet was used to formulate Fi...  Butanoic acid, 2-methyl-, methyl ester   \n",
       "Unnamed: 1                                                          Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                                            1010   \n",
       "Unnamed: 3                                                                            57.0   \n",
       "Unnamed: 4                                                                             NaN   \n",
       "...                                                                                    ...   \n",
       "Unnamed: 83                                                                            NaN   \n",
       "Unnamed: 84                                                                            NaN   \n",
       "Unnamed: 85                                                                            NaN   \n",
       "Unnamed: 86                                                                            NaN   \n",
       "Unnamed: 87                                                                            NaN   \n",
       "\n",
       "                                                    ...            59  \\\n",
       "The data on this sheet was used to formulate Fi...  ...   1-Dodecanol   \n",
       "Unnamed: 1                                          ...       Alcohol   \n",
       "Unnamed: 2                                          ...  1966±10 (84)   \n",
       "Unnamed: 3                                          ...          55.0   \n",
       "Unnamed: 4                                          ...           NaN   \n",
       "...                                                 ...           ...   \n",
       "Unnamed: 83                                         ...        289615   \n",
       "Unnamed: 84                                         ...        749942   \n",
       "Unnamed: 85                                         ...        479315   \n",
       "Unnamed: 86                                         ...       2750809   \n",
       "Unnamed: 87                                         ...       8172616   \n",
       "\n",
       "                                                                        60  \\\n",
       "The data on this sheet was used to formulate Fi...   Methyl tetradecanoate   \n",
       "Unnamed: 1                                          Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                    2005±15 (31)   \n",
       "Unnamed: 3                                                            74.0   \n",
       "Unnamed: 4                                                             NaN   \n",
       "...                                                                    ...   \n",
       "Unnamed: 83                                                              0   \n",
       "Unnamed: 84                                                              0   \n",
       "Unnamed: 85                                                              0   \n",
       "Unnamed: 86                                                              0   \n",
       "Unnamed: 87                                                         698476   \n",
       "\n",
       "                                                                  61  \\\n",
       "The data on this sheet was used to formulate Fi...   2-Pentadecanone   \n",
       "Unnamed: 1                                                    Ketone   \n",
       "Unnamed: 2                                                2019±8 (30   \n",
       "Unnamed: 3                                                      58.0   \n",
       "Unnamed: 4                                                       NaN   \n",
       "...                                                              ...   \n",
       "Unnamed: 83                                                        0   \n",
       "Unnamed: 84                                                        0   \n",
       "Unnamed: 85                                                        0   \n",
       "Unnamed: 86                                                        0   \n",
       "Unnamed: 87                                                   382222   \n",
       "\n",
       "                                                                                 62  \\\n",
       "The data on this sheet was used to formulate Fi...  Tetradecanoic acid, ethyl ester   \n",
       "Unnamed: 1                                                   Fatty acid ethyl ester   \n",
       "Unnamed: 2                                                             2049±11 (59)   \n",
       "Unnamed: 3                                                                     88.0   \n",
       "Unnamed: 4                                                                      NaN   \n",
       "...                                                                             ...   \n",
       "Unnamed: 83                                                                       0   \n",
       "Unnamed: 84                                                                       0   \n",
       "Unnamed: 85                                                                       0   \n",
       "Unnamed: 86                                                                       0   \n",
       "Unnamed: 87                                                                       0   \n",
       "\n",
       "                                                              63  \\\n",
       "The data on this sheet was used to formulate Fi...   Hexadecanal   \n",
       "Unnamed: 1                                              Aldehyde   \n",
       "Unnamed: 2                                          2124±14 (18)   \n",
       "Unnamed: 3                                                  57.0   \n",
       "Unnamed: 4                                                   NaN   \n",
       "...                                                          ...   \n",
       "Unnamed: 83                                                    0   \n",
       "Unnamed: 84                                                    0   \n",
       "Unnamed: 85                                                    0   \n",
       "Unnamed: 86                                                    0   \n",
       "Unnamed: 87                                                    0   \n",
       "\n",
       "                                                                 64  \\\n",
       "The data on this sheet was used to formulate Fi...  n-Tridecan-1-ol   \n",
       "Unnamed: 1                                                  Alcohol   \n",
       "Unnamed: 2                                                  2074±20   \n",
       "Unnamed: 3                                                     55.0   \n",
       "Unnamed: 4                                                      NaN   \n",
       "...                                                             ...   \n",
       "Unnamed: 83                                                       0   \n",
       "Unnamed: 84                                                       0   \n",
       "Unnamed: 85                                                       0   \n",
       "Unnamed: 86                                                       0   \n",
       "Unnamed: 87                                                       0   \n",
       "\n",
       "                                                                65  \\\n",
       "The data on this sheet was used to formulate Fi...  1-Tetradecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                            2165±10 (27)   \n",
       "Unnamed: 3                                                    55.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                  78672   \n",
       "Unnamed: 85                                                  84426   \n",
       "Unnamed: 86                                                 146349   \n",
       "Unnamed: 87                                                 635257   \n",
       "\n",
       "                                                                66  \\\n",
       "The data on this sheet was used to formulate Fi...  n-Pentadecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                                 2254±15   \n",
       "Unnamed: 3                                                    83.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                      0   \n",
       "Unnamed: 85                                                      0   \n",
       "Unnamed: 86                                                      0   \n",
       "Unnamed: 87                                                      0   \n",
       "\n",
       "                                                                67  \\\n",
       "The data on this sheet was used to formulate Fi...   1-Hexadecanol   \n",
       "Unnamed: 1                                                 Alcohol   \n",
       "Unnamed: 2                                             2382±5 (49)   \n",
       "Unnamed: 3                                                    83.0   \n",
       "Unnamed: 4                                                     NaN   \n",
       "...                                                            ...   \n",
       "Unnamed: 83                                                      0   \n",
       "Unnamed: 84                                                      0   \n",
       "Unnamed: 85                                                      0   \n",
       "Unnamed: 86                                                      0   \n",
       "Unnamed: 87                                                 482026   \n",
       "\n",
       "                                                              68  \n",
       "The data on this sheet was used to formulate Fi...        Indole  \n",
       "Unnamed: 1                                                Indole  \n",
       "Unnamed: 2                                          2445±10 (46)  \n",
       "Unnamed: 3                                                 117.0  \n",
       "Unnamed: 4                                                   NaN  \n",
       "...                                                          ...  \n",
       "Unnamed: 83                                             60325589  \n",
       "Unnamed: 84                                            107880324  \n",
       "Unnamed: 85                                             72102392  \n",
       "Unnamed: 86                                             85257546  \n",
       "Unnamed: 87                                             97156549  \n",
       "\n",
       "[88 rows x 69 columns]"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "new_data_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [],
   "source": [
    "actual_data = new_data_1.iloc[2:,1:]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(86, 68)"
      ]
     },
     "execution_count": 37,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "actual_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "69"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(columns_1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [],
   "source": [
    "column_names = columns_1[1:]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [],
   "source": [
    "actual_data.columns = column_names"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "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>The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10</th>\n",
       "      <th>Compounds</th>\n",
       "      <th>Ethyl Acetate</th>\n",
       "      <th>Ethanol</th>\n",
       "      <th>Propanoic acid, ethyl ester</th>\n",
       "      <th>2-Pentanone</th>\n",
       "      <th>Decane</th>\n",
       "      <th>Methyl Isobutyl Ketone</th>\n",
       "      <th>Amylene hydrate</th>\n",
       "      <th>Butanoic acid, 2-methyl-, methyl ester</th>\n",
       "      <th>Isobutyl acetate</th>\n",
       "      <th>...</th>\n",
       "      <th>1-Dodecanol</th>\n",
       "      <th>Methyl tetradecanoate</th>\n",
       "      <th>2-Pentadecanone</th>\n",
       "      <th>Tetradecanoic acid, ethyl ester</th>\n",
       "      <th>Hexadecanal</th>\n",
       "      <th>n-Tridecan-1-ol</th>\n",
       "      <th>1-Tetradecanol</th>\n",
       "      <th>n-Pentadecanol</th>\n",
       "      <th>1-Hexadecanol</th>\n",
       "      <th>Indole</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>Unnamed: 2</th>\n",
       "      <td>NaN</td>\n",
       "      <td>888±8 (234)</td>\n",
       "      <td>932±8 (</td>\n",
       "      <td>953±7 (87)</td>\n",
       "      <td>981±11 (141)</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1010±7 (44</td>\n",
       "      <td>1008±12</td>\n",
       "      <td>1010</td>\n",
       "      <td>1012±8 (89)</td>\n",
       "      <td>...</td>\n",
       "      <td>1966±10 (84)</td>\n",
       "      <td>2005±15 (31)</td>\n",
       "      <td>2019±8 (30</td>\n",
       "      <td>2049±11 (59)</td>\n",
       "      <td>2124±14 (18)</td>\n",
       "      <td>2074±20</td>\n",
       "      <td>2165±10 (27)</td>\n",
       "      <td>2254±15</td>\n",
       "      <td>2382±5 (49)</td>\n",
       "      <td>2445±10 (46)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 3</th>\n",
       "      <td>NaN</td>\n",
       "      <td>43.0</td>\n",
       "      <td>45.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>59.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>...</td>\n",
       "      <td>55.0</td>\n",
       "      <td>74.0</td>\n",
       "      <td>58.0</td>\n",
       "      <td>88.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>117.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 4</th>\n",
       "      <td>SA.A_TSB_A</td>\n",
       "      <td>465374</td>\n",
       "      <td>1027715</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1289650</td>\n",
       "      <td>800581</td>\n",
       "      <td>324424</td>\n",
       "      <td>73015</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 5</th>\n",
       "      <td>SA.A_TSB_B</td>\n",
       "      <td>193151</td>\n",
       "      <td>1050974</td>\n",
       "      <td>NaN</td>\n",
       "      <td>504113</td>\n",
       "      <td>294680</td>\n",
       "      <td>189630</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 6</th>\n",
       "      <td>SA.A_TSB_C</td>\n",
       "      <td>403286</td>\n",
       "      <td>1850391</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1169501</td>\n",
       "      <td>15</td>\n",
       "      <td>228163</td>\n",
       "      <td>73558</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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>Unnamed: 83</th>\n",
       "      <td>EC.B_TSB_A</td>\n",
       "      <td>119313</td>\n",
       "      <td>1364553</td>\n",
       "      <td>0</td>\n",
       "      <td>169495</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>289615</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>60325589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 84</th>\n",
       "      <td>EC.B_TSB_B</td>\n",
       "      <td>128397</td>\n",
       "      <td>1451138</td>\n",
       "      <td>0</td>\n",
       "      <td>359499</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>749942</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>78672</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>107880324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 85</th>\n",
       "      <td>EC.B_TSB_C</td>\n",
       "      <td>309004</td>\n",
       "      <td>5650813</td>\n",
       "      <td>0</td>\n",
       "      <td>875905</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>109170</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>479315</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>84426</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>72102392</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 86</th>\n",
       "      <td>EC.B_TSB_D</td>\n",
       "      <td>548442</td>\n",
       "      <td>3588158</td>\n",
       "      <td>0</td>\n",
       "      <td>637563</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60834</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>2750809</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>146349</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>85257546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Unnamed: 87</th>\n",
       "      <td>EC.B_TSB_E</td>\n",
       "      <td>339404</td>\n",
       "      <td>3962927</td>\n",
       "      <td>0</td>\n",
       "      <td>2988409</td>\n",
       "      <td>348154</td>\n",
       "      <td>NaN</td>\n",
       "      <td>694251</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>8172616</td>\n",
       "      <td>698476</td>\n",
       "      <td>382222</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>635257</td>\n",
       "      <td>0</td>\n",
       "      <td>482026</td>\n",
       "      <td>97156549</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>86 rows × 68 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   Compounds  \\\n",
       "Unnamed: 2                                                                               NaN   \n",
       "Unnamed: 3                                                                               NaN   \n",
       "Unnamed: 4                                                                        SA.A_TSB_A   \n",
       "Unnamed: 5                                                                        SA.A_TSB_B   \n",
       "Unnamed: 6                                                                        SA.A_TSB_C   \n",
       "...                                                                                      ...   \n",
       "Unnamed: 83                                                                       EC.B_TSB_A   \n",
       "Unnamed: 84                                                                       EC.B_TSB_B   \n",
       "Unnamed: 85                                                                       EC.B_TSB_C   \n",
       "Unnamed: 86                                                                       EC.B_TSB_D   \n",
       "Unnamed: 87                                                                       EC.B_TSB_E   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Ethyl Acetate  \\\n",
       "Unnamed: 2                                                                          888±8 (234)   \n",
       "Unnamed: 3                                                                                 43.0   \n",
       "Unnamed: 4                                                                               465374   \n",
       "Unnamed: 5                                                                               193151   \n",
       "Unnamed: 6                                                                               403286   \n",
       "...                                                                                         ...   \n",
       "Unnamed: 83                                                                              119313   \n",
       "Unnamed: 84                                                                              128397   \n",
       "Unnamed: 85                                                                              309004   \n",
       "Unnamed: 86                                                                              548442   \n",
       "Unnamed: 87                                                                              339404   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Ethanol  \\\n",
       "Unnamed: 2                                                                        932±8 (   \n",
       "Unnamed: 3                                                                           45.0   \n",
       "Unnamed: 4                                                                        1027715   \n",
       "Unnamed: 5                                                                        1050974   \n",
       "Unnamed: 6                                                                        1850391   \n",
       "...                                                                                   ...   \n",
       "Unnamed: 83                                                                       1364553   \n",
       "Unnamed: 84                                                                       1451138   \n",
       "Unnamed: 85                                                                       5650813   \n",
       "Unnamed: 86                                                                       3588158   \n",
       "Unnamed: 87                                                                       3962927   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Propanoic acid, ethyl ester  \\\n",
       "Unnamed: 2                                                                                        953±7 (87)   \n",
       "Unnamed: 3                                                                                              57.0   \n",
       "Unnamed: 4                                                                                               NaN   \n",
       "Unnamed: 5                                                                                               NaN   \n",
       "Unnamed: 6                                                                                               NaN   \n",
       "...                                                                                                      ...   \n",
       "Unnamed: 83                                                                                                0   \n",
       "Unnamed: 84                                                                                                0   \n",
       "Unnamed: 85                                                                                                0   \n",
       "Unnamed: 86                                                                                                0   \n",
       "Unnamed: 87                                                                                                0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   2-Pentanone  \\\n",
       "Unnamed: 2                                                                        981±11 (141)   \n",
       "Unnamed: 3                                                                                43.0   \n",
       "Unnamed: 4                                                                             1289650   \n",
       "Unnamed: 5                                                                              504113   \n",
       "Unnamed: 6                                                                             1169501   \n",
       "...                                                                                        ...   \n",
       "Unnamed: 83                                                                             169495   \n",
       "Unnamed: 84                                                                             359499   \n",
       "Unnamed: 85                                                                             875905   \n",
       "Unnamed: 86                                                                             637563   \n",
       "Unnamed: 87                                                                            2988409   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Decane  \\\n",
       "Unnamed: 2                                                                           NaN   \n",
       "Unnamed: 3                                                                          43.0   \n",
       "Unnamed: 4                                                                        800581   \n",
       "Unnamed: 5                                                                        294680   \n",
       "Unnamed: 6                                                                            15   \n",
       "...                                                                                  ...   \n",
       "Unnamed: 83                                                                            0   \n",
       "Unnamed: 84                                                                            0   \n",
       "Unnamed: 85                                                                            0   \n",
       "Unnamed: 86                                                                            0   \n",
       "Unnamed: 87                                                                       348154   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Methyl Isobutyl Ketone  \\\n",
       "Unnamed: 2                                                                                   1010±7 (44   \n",
       "Unnamed: 3                                                                                         43.0   \n",
       "Unnamed: 4                                                                                       324424   \n",
       "Unnamed: 5                                                                                       189630   \n",
       "Unnamed: 6                                                                                       228163   \n",
       "...                                                                                                 ...   \n",
       "Unnamed: 83                                                                                         NaN   \n",
       "Unnamed: 84                                                                                         NaN   \n",
       "Unnamed: 85                                                                                         NaN   \n",
       "Unnamed: 86                                                                                         NaN   \n",
       "Unnamed: 87                                                                                         NaN   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Amylene hydrate  \\\n",
       "Unnamed: 2                                                                              1008±12    \n",
       "Unnamed: 3                                                                                  59.0   \n",
       "Unnamed: 4                                                                                 73015   \n",
       "Unnamed: 5                                                                                     0   \n",
       "Unnamed: 6                                                                                 73558   \n",
       "...                                                                                          ...   \n",
       "Unnamed: 83                                                                                    0   \n",
       "Unnamed: 84                                                                                    0   \n",
       "Unnamed: 85                                                                               109170   \n",
       "Unnamed: 86                                                                                60834   \n",
       "Unnamed: 87                                                                               694251   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Butanoic acid, 2-methyl-, methyl ester  \\\n",
       "Unnamed: 2                                                                                                         1010   \n",
       "Unnamed: 3                                                                                                         57.0   \n",
       "Unnamed: 4                                                                                                          NaN   \n",
       "Unnamed: 5                                                                                                          NaN   \n",
       "Unnamed: 6                                                                                                          NaN   \n",
       "...                                                                                                                 ...   \n",
       "Unnamed: 83                                                                                                         NaN   \n",
       "Unnamed: 84                                                                                                         NaN   \n",
       "Unnamed: 85                                                                                                         NaN   \n",
       "Unnamed: 86                                                                                                         NaN   \n",
       "Unnamed: 87                                                                                                         NaN   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Isobutyl acetate  \\\n",
       "Unnamed: 2                                                                            1012±8 (89)   \n",
       "Unnamed: 3                                                                                   43.0   \n",
       "Unnamed: 4                                                                                    NaN   \n",
       "Unnamed: 5                                                                                    NaN   \n",
       "Unnamed: 6                                                                                    NaN   \n",
       "...                                                                                           ...   \n",
       "Unnamed: 83                                                                                     0   \n",
       "Unnamed: 84                                                                                     0   \n",
       "Unnamed: 85                                                                                     0   \n",
       "Unnamed: 86                                                                                     0   \n",
       "Unnamed: 87                                                                                     0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  ...  \\\n",
       "Unnamed: 2                                                                        ...   \n",
       "Unnamed: 3                                                                        ...   \n",
       "Unnamed: 4                                                                        ...   \n",
       "Unnamed: 5                                                                        ...   \n",
       "Unnamed: 6                                                                        ...   \n",
       "...                                                                               ...   \n",
       "Unnamed: 83                                                                       ...   \n",
       "Unnamed: 84                                                                       ...   \n",
       "Unnamed: 85                                                                       ...   \n",
       "Unnamed: 86                                                                       ...   \n",
       "Unnamed: 87                                                                       ...   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   1-Dodecanol  \\\n",
       "Unnamed: 2                                                                        1966±10 (84)   \n",
       "Unnamed: 3                                                                                55.0   \n",
       "Unnamed: 4                                                                                 NaN   \n",
       "Unnamed: 5                                                                                 NaN   \n",
       "Unnamed: 6                                                                                 NaN   \n",
       "...                                                                                        ...   \n",
       "Unnamed: 83                                                                             289615   \n",
       "Unnamed: 84                                                                             749942   \n",
       "Unnamed: 85                                                                             479315   \n",
       "Unnamed: 86                                                                            2750809   \n",
       "Unnamed: 87                                                                            8172616   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Methyl tetradecanoate  \\\n",
       "Unnamed: 2                                                                                2005±15 (31)   \n",
       "Unnamed: 3                                                                                        74.0   \n",
       "Unnamed: 4                                                                                         NaN   \n",
       "Unnamed: 5                                                                                         NaN   \n",
       "Unnamed: 6                                                                                         NaN   \n",
       "...                                                                                                ...   \n",
       "Unnamed: 83                                                                                          0   \n",
       "Unnamed: 84                                                                                          0   \n",
       "Unnamed: 85                                                                                          0   \n",
       "Unnamed: 86                                                                                          0   \n",
       "Unnamed: 87                                                                                     698476   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  2-Pentadecanone  \\\n",
       "Unnamed: 2                                                                             2019±8 (30   \n",
       "Unnamed: 3                                                                                   58.0   \n",
       "Unnamed: 4                                                                                    NaN   \n",
       "Unnamed: 5                                                                                    NaN   \n",
       "Unnamed: 6                                                                                    NaN   \n",
       "...                                                                                           ...   \n",
       "Unnamed: 83                                                                                     0   \n",
       "Unnamed: 84                                                                                     0   \n",
       "Unnamed: 85                                                                                     0   \n",
       "Unnamed: 86                                                                                     0   \n",
       "Unnamed: 87                                                                                382222   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Tetradecanoic acid, ethyl ester  \\\n",
       "Unnamed: 2                                                                                          2049±11 (59)   \n",
       "Unnamed: 3                                                                                                  88.0   \n",
       "Unnamed: 4                                                                                                   NaN   \n",
       "Unnamed: 5                                                                                                   NaN   \n",
       "Unnamed: 6                                                                                                   NaN   \n",
       "...                                                                                                          ...   \n",
       "Unnamed: 83                                                                                                    0   \n",
       "Unnamed: 84                                                                                                    0   \n",
       "Unnamed: 85                                                                                                    0   \n",
       "Unnamed: 86                                                                                                    0   \n",
       "Unnamed: 87                                                                                                    0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   Hexadecanal  \\\n",
       "Unnamed: 2                                                                        2124±14 (18)   \n",
       "Unnamed: 3                                                                                57.0   \n",
       "Unnamed: 4                                                                                 NaN   \n",
       "Unnamed: 5                                                                                 NaN   \n",
       "Unnamed: 6                                                                                 NaN   \n",
       "...                                                                                        ...   \n",
       "Unnamed: 83                                                                                  0   \n",
       "Unnamed: 84                                                                                  0   \n",
       "Unnamed: 85                                                                                  0   \n",
       "Unnamed: 86                                                                                  0   \n",
       "Unnamed: 87                                                                                  0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 n-Tridecan-1-ol  \\\n",
       "Unnamed: 2                                                                               2074±20   \n",
       "Unnamed: 3                                                                                  55.0   \n",
       "Unnamed: 4                                                                                   NaN   \n",
       "Unnamed: 5                                                                                   NaN   \n",
       "Unnamed: 6                                                                                   NaN   \n",
       "...                                                                                          ...   \n",
       "Unnamed: 83                                                                                    0   \n",
       "Unnamed: 84                                                                                    0   \n",
       "Unnamed: 85                                                                                    0   \n",
       "Unnamed: 86                                                                                    0   \n",
       "Unnamed: 87                                                                                    0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 1-Tetradecanol  \\\n",
       "Unnamed: 2                                                                         2165±10 (27)   \n",
       "Unnamed: 3                                                                                 55.0   \n",
       "Unnamed: 4                                                                                  NaN   \n",
       "Unnamed: 5                                                                                  NaN   \n",
       "Unnamed: 6                                                                                  NaN   \n",
       "...                                                                                         ...   \n",
       "Unnamed: 83                                                                                   0   \n",
       "Unnamed: 84                                                                               78672   \n",
       "Unnamed: 85                                                                               84426   \n",
       "Unnamed: 86                                                                              146349   \n",
       "Unnamed: 87                                                                              635257   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 n-Pentadecanol  \\\n",
       "Unnamed: 2                                                                              2254±15   \n",
       "Unnamed: 3                                                                                 83.0   \n",
       "Unnamed: 4                                                                                  NaN   \n",
       "Unnamed: 5                                                                                  NaN   \n",
       "Unnamed: 6                                                                                  NaN   \n",
       "...                                                                                         ...   \n",
       "Unnamed: 83                                                                                   0   \n",
       "Unnamed: 84                                                                                   0   \n",
       "Unnamed: 85                                                                                   0   \n",
       "Unnamed: 86                                                                                   0   \n",
       "Unnamed: 87                                                                                   0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  1-Hexadecanol  \\\n",
       "Unnamed: 2                                                                          2382±5 (49)   \n",
       "Unnamed: 3                                                                                 83.0   \n",
       "Unnamed: 4                                                                                  NaN   \n",
       "Unnamed: 5                                                                                  NaN   \n",
       "Unnamed: 6                                                                                  NaN   \n",
       "...                                                                                         ...   \n",
       "Unnamed: 83                                                                                   0   \n",
       "Unnamed: 84                                                                                   0   \n",
       "Unnamed: 85                                                                                   0   \n",
       "Unnamed: 86                                                                                   0   \n",
       "Unnamed: 87                                                                              482026   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10        Indole  \n",
       "Unnamed: 2                                                                        2445±10 (46)  \n",
       "Unnamed: 3                                                                               117.0  \n",
       "Unnamed: 4                                                                                 NaN  \n",
       "Unnamed: 5                                                                                 NaN  \n",
       "Unnamed: 6                                                                                 NaN  \n",
       "...                                                                                        ...  \n",
       "Unnamed: 83                                                                           60325589  \n",
       "Unnamed: 84                                                                          107880324  \n",
       "Unnamed: 85                                                                           72102392  \n",
       "Unnamed: 86                                                                           85257546  \n",
       "Unnamed: 87                                                                           97156549  \n",
       "\n",
       "[86 rows x 68 columns]"
      ]
     },
     "execution_count": 44,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "actual_data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "ename": "KeyError",
     "evalue": "'[1] not found in axis'",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
      "\u001b[1;32m~\\AppData\\Local\\Temp/ipykernel_13228/1108849560.py\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0mactual_data\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mdrop\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0maxis\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\util\\_decorators.py\u001b[0m in \u001b[0;36mwrapper\u001b[1;34m(*args, **kwargs)\u001b[0m\n\u001b[0;32m    309\u001b[0m                     \u001b[0mstacklevel\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mstacklevel\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    310\u001b[0m                 )\n\u001b[1;32m--> 311\u001b[1;33m             \u001b[1;32mreturn\u001b[0m \u001b[0mfunc\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m*\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    312\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    313\u001b[0m         \u001b[1;32mreturn\u001b[0m \u001b[0mwrapper\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\core\\frame.py\u001b[0m in \u001b[0;36mdrop\u001b[1;34m(self, labels, axis, index, columns, level, inplace, errors)\u001b[0m\n\u001b[0;32m   4904\u001b[0m                 \u001b[0mweight\u001b[0m  \u001b[1;36m1.0\u001b[0m     \u001b[1;36m0.8\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4905\u001b[0m         \"\"\"\n\u001b[1;32m-> 4906\u001b[1;33m         return super().drop(\n\u001b[0m\u001b[0;32m   4907\u001b[0m             \u001b[0mlabels\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mlabels\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4908\u001b[0m             \u001b[0maxis\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0maxis\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\core\\generic.py\u001b[0m in \u001b[0;36mdrop\u001b[1;34m(self, labels, axis, index, columns, level, inplace, errors)\u001b[0m\n\u001b[0;32m   4148\u001b[0m         \u001b[1;32mfor\u001b[0m \u001b[0maxis\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mlabels\u001b[0m \u001b[1;32min\u001b[0m \u001b[0maxes\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mitems\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4149\u001b[0m             \u001b[1;32mif\u001b[0m \u001b[0mlabels\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 4150\u001b[1;33m                 \u001b[0mobj\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mobj\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0m_drop_axis\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlabels\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0maxis\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mlevel\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mlevel\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0merrors\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0merrors\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   4151\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4152\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0minplace\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\core\\generic.py\u001b[0m in \u001b[0;36m_drop_axis\u001b[1;34m(self, labels, axis, level, errors)\u001b[0m\n\u001b[0;32m   4183\u001b[0m                 \u001b[0mnew_axis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0maxis\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mdrop\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlabels\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mlevel\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mlevel\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0merrors\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0merrors\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4184\u001b[0m             \u001b[1;32melse\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 4185\u001b[1;33m                 \u001b[0mnew_axis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0maxis\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mdrop\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mlabels\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0merrors\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0merrors\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   4186\u001b[0m             \u001b[0mresult\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mreindex\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m**\u001b[0m\u001b[1;33m{\u001b[0m\u001b[0maxis_name\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mnew_axis\u001b[0m\u001b[1;33m}\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   4187\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\core\\indexes\\base.py\u001b[0m in \u001b[0;36mdrop\u001b[1;34m(self, labels, errors)\u001b[0m\n\u001b[0;32m   6015\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0mmask\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0many\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   6016\u001b[0m             \u001b[1;32mif\u001b[0m \u001b[0merrors\u001b[0m \u001b[1;33m!=\u001b[0m \u001b[1;34m\"ignore\"\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 6017\u001b[1;33m                 \u001b[1;32mraise\u001b[0m \u001b[0mKeyError\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34mf\"{labels[mask]} not found in axis\"\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   6018\u001b[0m             \u001b[0mindexer\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mindexer\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;33m~\u001b[0m\u001b[0mmask\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   6019\u001b[0m         \u001b[1;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mdelete\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mindexer\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mKeyError\u001b[0m: '[1] not found in axis'"
     ]
    }
   ],
   "source": [
    "actual_data.drop(1, axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [
    {
     "ename": "KeyError",
     "evalue": "'None of [range(1, 87)] are in the columns'",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
      "\u001b[1;32m~\\AppData\\Local\\Temp/ipykernel_13228/24426906.py\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0mactual_data\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mset_index\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mrange\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;36m87\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\util\\_decorators.py\u001b[0m in \u001b[0;36mwrapper\u001b[1;34m(*args, **kwargs)\u001b[0m\n\u001b[0;32m    309\u001b[0m                     \u001b[0mstacklevel\u001b[0m\u001b[1;33m=\u001b[0m\u001b[0mstacklevel\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    310\u001b[0m                 )\n\u001b[1;32m--> 311\u001b[1;33m             \u001b[1;32mreturn\u001b[0m \u001b[0mfunc\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m*\u001b[0m\u001b[0margs\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    312\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    313\u001b[0m         \u001b[1;32mreturn\u001b[0m \u001b[0mwrapper\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\AppData\\Local\\Continuum\\anaconda3\\envs\\ca4015\\lib\\site-packages\\pandas\\core\\frame.py\u001b[0m in \u001b[0;36mset_index\u001b[1;34m(self, keys, drop, append, inplace, verify_integrity)\u001b[0m\n\u001b[0;32m   5449\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   5450\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0mmissing\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 5451\u001b[1;33m             \u001b[1;32mraise\u001b[0m \u001b[0mKeyError\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34mf\"None of {missing} are in the columns\"\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   5452\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   5453\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[0minplace\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mKeyError\u001b[0m: 'None of [range(1, 87)] are in the columns'"
     ]
    }
   ],
   "source": [
    "actual_data.set_index(range(1,87))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {},
   "outputs": [],
   "source": [
    "actual_data = actual_data.reset_index()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "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>The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10</th>\n",
       "      <th>Compounds</th>\n",
       "      <th>Ethyl Acetate</th>\n",
       "      <th>Ethanol</th>\n",
       "      <th>Propanoic acid, ethyl ester</th>\n",
       "      <th>2-Pentanone</th>\n",
       "      <th>Decane</th>\n",
       "      <th>Methyl Isobutyl Ketone</th>\n",
       "      <th>Amylene hydrate</th>\n",
       "      <th>Butanoic acid, 2-methyl-, methyl ester</th>\n",
       "      <th>Isobutyl acetate</th>\n",
       "      <th>...</th>\n",
       "      <th>1-Dodecanol</th>\n",
       "      <th>Methyl tetradecanoate</th>\n",
       "      <th>2-Pentadecanone</th>\n",
       "      <th>Tetradecanoic acid, ethyl ester</th>\n",
       "      <th>Hexadecanal</th>\n",
       "      <th>n-Tridecan-1-ol</th>\n",
       "      <th>1-Tetradecanol</th>\n",
       "      <th>n-Pentadecanol</th>\n",
       "      <th>1-Hexadecanol</th>\n",
       "      <th>Indole</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>NaN</td>\n",
       "      <td>888±8 (234)</td>\n",
       "      <td>932±8 (</td>\n",
       "      <td>953±7 (87)</td>\n",
       "      <td>981±11 (141)</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1010±7 (44</td>\n",
       "      <td>1008±12</td>\n",
       "      <td>1010</td>\n",
       "      <td>1012±8 (89)</td>\n",
       "      <td>...</td>\n",
       "      <td>1966±10 (84)</td>\n",
       "      <td>2005±15 (31)</td>\n",
       "      <td>2019±8 (30</td>\n",
       "      <td>2049±11 (59)</td>\n",
       "      <td>2124±14 (18)</td>\n",
       "      <td>2074±20</td>\n",
       "      <td>2165±10 (27)</td>\n",
       "      <td>2254±15</td>\n",
       "      <td>2382±5 (49)</td>\n",
       "      <td>2445±10 (46)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>NaN</td>\n",
       "      <td>43.0</td>\n",
       "      <td>45.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>59.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>43.0</td>\n",
       "      <td>...</td>\n",
       "      <td>55.0</td>\n",
       "      <td>74.0</td>\n",
       "      <td>58.0</td>\n",
       "      <td>88.0</td>\n",
       "      <td>57.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>55.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>83.0</td>\n",
       "      <td>117.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>SA.A_TSB_A</td>\n",
       "      <td>465374</td>\n",
       "      <td>1027715</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1289650</td>\n",
       "      <td>800581</td>\n",
       "      <td>324424</td>\n",
       "      <td>73015</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>SA.A_TSB_B</td>\n",
       "      <td>193151</td>\n",
       "      <td>1050974</td>\n",
       "      <td>NaN</td>\n",
       "      <td>504113</td>\n",
       "      <td>294680</td>\n",
       "      <td>189630</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>SA.A_TSB_C</td>\n",
       "      <td>403286</td>\n",
       "      <td>1850391</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1169501</td>\n",
       "      <td>15</td>\n",
       "      <td>228163</td>\n",
       "      <td>73558</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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>81</th>\n",
       "      <td>EC.B_TSB_A</td>\n",
       "      <td>119313</td>\n",
       "      <td>1364553</td>\n",
       "      <td>0</td>\n",
       "      <td>169495</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>289615</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>60325589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>EC.B_TSB_B</td>\n",
       "      <td>128397</td>\n",
       "      <td>1451138</td>\n",
       "      <td>0</td>\n",
       "      <td>359499</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>749942</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>78672</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>107880324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>EC.B_TSB_C</td>\n",
       "      <td>309004</td>\n",
       "      <td>5650813</td>\n",
       "      <td>0</td>\n",
       "      <td>875905</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>109170</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>479315</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>84426</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>72102392</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>EC.B_TSB_D</td>\n",
       "      <td>548442</td>\n",
       "      <td>3588158</td>\n",
       "      <td>0</td>\n",
       "      <td>637563</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60834</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>2750809</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>146349</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>85257546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>EC.B_TSB_E</td>\n",
       "      <td>339404</td>\n",
       "      <td>3962927</td>\n",
       "      <td>0</td>\n",
       "      <td>2988409</td>\n",
       "      <td>348154</td>\n",
       "      <td>NaN</td>\n",
       "      <td>694251</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>8172616</td>\n",
       "      <td>698476</td>\n",
       "      <td>382222</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>635257</td>\n",
       "      <td>0</td>\n",
       "      <td>482026</td>\n",
       "      <td>97156549</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>86 rows × 68 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   Compounds  \\\n",
       "0                                                                                        NaN   \n",
       "1                                                                                        NaN   \n",
       "2                                                                                 SA.A_TSB_A   \n",
       "3                                                                                 SA.A_TSB_B   \n",
       "4                                                                                 SA.A_TSB_C   \n",
       "..                                                                                       ...   \n",
       "81                                                                                EC.B_TSB_A   \n",
       "82                                                                                EC.B_TSB_B   \n",
       "83                                                                                EC.B_TSB_C   \n",
       "84                                                                                EC.B_TSB_D   \n",
       "85                                                                                EC.B_TSB_E   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Ethyl Acetate  \\\n",
       "0                                                                                   888±8 (234)   \n",
       "1                                                                                          43.0   \n",
       "2                                                                                        465374   \n",
       "3                                                                                        193151   \n",
       "4                                                                                        403286   \n",
       "..                                                                                          ...   \n",
       "81                                                                                       119313   \n",
       "82                                                                                       128397   \n",
       "83                                                                                       309004   \n",
       "84                                                                                       548442   \n",
       "85                                                                                       339404   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Ethanol  \\\n",
       "0                                                                                 932±8 (   \n",
       "1                                                                                    45.0   \n",
       "2                                                                                 1027715   \n",
       "3                                                                                 1050974   \n",
       "4                                                                                 1850391   \n",
       "..                                                                                    ...   \n",
       "81                                                                                1364553   \n",
       "82                                                                                1451138   \n",
       "83                                                                                5650813   \n",
       "84                                                                                3588158   \n",
       "85                                                                                3962927   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Propanoic acid, ethyl ester  \\\n",
       "0                                                                                                 953±7 (87)   \n",
       "1                                                                                                       57.0   \n",
       "2                                                                                                        NaN   \n",
       "3                                                                                                        NaN   \n",
       "4                                                                                                        NaN   \n",
       "..                                                                                                       ...   \n",
       "81                                                                                                         0   \n",
       "82                                                                                                         0   \n",
       "83                                                                                                         0   \n",
       "84                                                                                                         0   \n",
       "85                                                                                                         0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   2-Pentanone  \\\n",
       "0                                                                                 981±11 (141)   \n",
       "1                                                                                         43.0   \n",
       "2                                                                                      1289650   \n",
       "3                                                                                       504113   \n",
       "4                                                                                      1169501   \n",
       "..                                                                                         ...   \n",
       "81                                                                                      169495   \n",
       "82                                                                                      359499   \n",
       "83                                                                                      875905   \n",
       "84                                                                                      637563   \n",
       "85                                                                                     2988409   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  Decane  \\\n",
       "0                                                                                    NaN   \n",
       "1                                                                                   43.0   \n",
       "2                                                                                 800581   \n",
       "3                                                                                 294680   \n",
       "4                                                                                     15   \n",
       "..                                                                                   ...   \n",
       "81                                                                                     0   \n",
       "82                                                                                     0   \n",
       "83                                                                                     0   \n",
       "84                                                                                     0   \n",
       "85                                                                                348154   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Methyl Isobutyl Ketone  \\\n",
       "0                                                                                            1010±7 (44   \n",
       "1                                                                                                  43.0   \n",
       "2                                                                                                324424   \n",
       "3                                                                                                189630   \n",
       "4                                                                                                228163   \n",
       "..                                                                                                  ...   \n",
       "81                                                                                                  NaN   \n",
       "82                                                                                                  NaN   \n",
       "83                                                                                                  NaN   \n",
       "84                                                                                                  NaN   \n",
       "85                                                                                                  NaN   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Amylene hydrate  \\\n",
       "0                                                                                       1008±12    \n",
       "1                                                                                           59.0   \n",
       "2                                                                                          73015   \n",
       "3                                                                                              0   \n",
       "4                                                                                          73558   \n",
       "..                                                                                           ...   \n",
       "81                                                                                             0   \n",
       "82                                                                                             0   \n",
       "83                                                                                        109170   \n",
       "84                                                                                         60834   \n",
       "85                                                                                        694251   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Butanoic acid, 2-methyl-, methyl ester  \\\n",
       "0                                                                                                                  1010   \n",
       "1                                                                                                                  57.0   \n",
       "2                                                                                                                   NaN   \n",
       "3                                                                                                                   NaN   \n",
       "4                                                                                                                   NaN   \n",
       "..                                                                                                                  ...   \n",
       "81                                                                                                                  NaN   \n",
       "82                                                                                                                  NaN   \n",
       "83                                                                                                                  NaN   \n",
       "84                                                                                                                  NaN   \n",
       "85                                                                                                                  NaN   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Isobutyl acetate  \\\n",
       "0                                                                                     1012±8 (89)   \n",
       "1                                                                                            43.0   \n",
       "2                                                                                             NaN   \n",
       "3                                                                                             NaN   \n",
       "4                                                                                             NaN   \n",
       "..                                                                                            ...   \n",
       "81                                                                                              0   \n",
       "82                                                                                              0   \n",
       "83                                                                                              0   \n",
       "84                                                                                              0   \n",
       "85                                                                                              0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  ...  \\\n",
       "0                                                                                 ...   \n",
       "1                                                                                 ...   \n",
       "2                                                                                 ...   \n",
       "3                                                                                 ...   \n",
       "4                                                                                 ...   \n",
       "..                                                                                ...   \n",
       "81                                                                                ...   \n",
       "82                                                                                ...   \n",
       "83                                                                                ...   \n",
       "84                                                                                ...   \n",
       "85                                                                                ...   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   1-Dodecanol  \\\n",
       "0                                                                                 1966±10 (84)   \n",
       "1                                                                                         55.0   \n",
       "2                                                                                          NaN   \n",
       "3                                                                                          NaN   \n",
       "4                                                                                          NaN   \n",
       "..                                                                                         ...   \n",
       "81                                                                                      289615   \n",
       "82                                                                                      749942   \n",
       "83                                                                                      479315   \n",
       "84                                                                                     2750809   \n",
       "85                                                                                     8172616   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Methyl tetradecanoate  \\\n",
       "0                                                                                         2005±15 (31)   \n",
       "1                                                                                                 74.0   \n",
       "2                                                                                                  NaN   \n",
       "3                                                                                                  NaN   \n",
       "4                                                                                                  NaN   \n",
       "..                                                                                                 ...   \n",
       "81                                                                                                   0   \n",
       "82                                                                                                   0   \n",
       "83                                                                                                   0   \n",
       "84                                                                                                   0   \n",
       "85                                                                                              698476   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  2-Pentadecanone  \\\n",
       "0                                                                                      2019±8 (30   \n",
       "1                                                                                            58.0   \n",
       "2                                                                                             NaN   \n",
       "3                                                                                             NaN   \n",
       "4                                                                                             NaN   \n",
       "..                                                                                            ...   \n",
       "81                                                                                              0   \n",
       "82                                                                                              0   \n",
       "83                                                                                              0   \n",
       "84                                                                                              0   \n",
       "85                                                                                         382222   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 Tetradecanoic acid, ethyl ester  \\\n",
       "0                                                                                                   2049±11 (59)   \n",
       "1                                                                                                           88.0   \n",
       "2                                                                                                            NaN   \n",
       "3                                                                                                            NaN   \n",
       "4                                                                                                            NaN   \n",
       "..                                                                                                           ...   \n",
       "81                                                                                                             0   \n",
       "82                                                                                                             0   \n",
       "83                                                                                                             0   \n",
       "84                                                                                                             0   \n",
       "85                                                                                                             0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10   Hexadecanal  \\\n",
       "0                                                                                 2124±14 (18)   \n",
       "1                                                                                         57.0   \n",
       "2                                                                                          NaN   \n",
       "3                                                                                          NaN   \n",
       "4                                                                                          NaN   \n",
       "..                                                                                         ...   \n",
       "81                                                                                           0   \n",
       "82                                                                                           0   \n",
       "83                                                                                           0   \n",
       "84                                                                                           0   \n",
       "85                                                                                           0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 n-Tridecan-1-ol  \\\n",
       "0                                                                                        2074±20   \n",
       "1                                                                                           55.0   \n",
       "2                                                                                            NaN   \n",
       "3                                                                                            NaN   \n",
       "4                                                                                            NaN   \n",
       "..                                                                                           ...   \n",
       "81                                                                                             0   \n",
       "82                                                                                             0   \n",
       "83                                                                                             0   \n",
       "84                                                                                             0   \n",
       "85                                                                                             0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 1-Tetradecanol  \\\n",
       "0                                                                                  2165±10 (27)   \n",
       "1                                                                                          55.0   \n",
       "2                                                                                           NaN   \n",
       "3                                                                                           NaN   \n",
       "4                                                                                           NaN   \n",
       "..                                                                                          ...   \n",
       "81                                                                                            0   \n",
       "82                                                                                        78672   \n",
       "83                                                                                        84426   \n",
       "84                                                                                       146349   \n",
       "85                                                                                       635257   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10 n-Pentadecanol  \\\n",
       "0                                                                                       2254±15   \n",
       "1                                                                                          83.0   \n",
       "2                                                                                           NaN   \n",
       "3                                                                                           NaN   \n",
       "4                                                                                           NaN   \n",
       "..                                                                                          ...   \n",
       "81                                                                                            0   \n",
       "82                                                                                            0   \n",
       "83                                                                                            0   \n",
       "84                                                                                            0   \n",
       "85                                                                                            0   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10  1-Hexadecanol  \\\n",
       "0                                                                                   2382±5 (49)   \n",
       "1                                                                                          83.0   \n",
       "2                                                                                           NaN   \n",
       "3                                                                                           NaN   \n",
       "4                                                                                           NaN   \n",
       "..                                                                                          ...   \n",
       "81                                                                                            0   \n",
       "82                                                                                            0   \n",
       "83                                                                                            0   \n",
       "84                                                                                            0   \n",
       "85                                                                                       482026   \n",
       "\n",
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10        Indole  \n",
       "0                                                                                 2445±10 (46)  \n",
       "1                                                                                        117.0  \n",
       "2                                                                                          NaN  \n",
       "3                                                                                          NaN  \n",
       "4                                                                                          NaN  \n",
       "..                                                                                         ...  \n",
       "81                                                                                    60325589  \n",
       "82                                                                                   107880324  \n",
       "83                                                                                    72102392  \n",
       "84                                                                                    85257546  \n",
       "85                                                                                    97156549  \n",
       "\n",
       "[86 rows x 68 columns]"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "actual_data.drop(\"index\", axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "The data on this sheet was used to formulate Figure 2, Figure 3, Figure S1 - S10\n",
       "index                           0\n",
       "Compounds                       2\n",
       " Ethyl Acetate                  1\n",
       "Ethanol                         0\n",
       "Propanoic acid, ethyl ester    57\n",
       "                               ..\n",
       "n-Tridecan-1-ol                57\n",
       "1-Tetradecanol                 57\n",
       "n-Pentadecanol                 58\n",
       " 1-Hexadecanol                 57\n",
       "Indole                         57\n",
       "Length: 69, dtype: int64"
      ]
     },
     "execution_count": 55,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "actual_data.isna().sum()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "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": "3.9.7"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}