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Last active November 24, 2017 00:00
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tr.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"import meta_code as meta"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"df = meta.load_database('DB_Coffee_V00.xlsx', parse_cols='A:L, N:P')"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"(267, 15)"
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"df.shape"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"base_de_dados = df\n",
"arquivo_de_massas = 'LCMS_Neg.csv'\n",
"modo = 'neg'\n",
"experimento = 'LCMS'\n",
"exportar_resultados = False"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"fi2 = meta.search_by_mass(df=base_de_dados,\n",
" exp = experimento,\n",
" mass_file=arquivo_de_massas,\n",
" mode=modo,\n",
" filename=\"result.xlsx\",\n",
" export=exportar_resultados)"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"(22, 7)"
]
},
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"fi2.shape"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style>\n",
" .dataframe thead tr:only-child th {\n",
" text-align: right;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: left;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>Compounds</th>\n",
" <th>Chemical Formula</th>\n",
" <th>MW</th>\n",
" <th>match</th>\n",
" <th>reference_value</th>\n",
" <th>ppm_value</th>\n",
" <th>tr</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>mannose</td>\n",
" <td>C6H12O6</td>\n",
" <td>180.063</td>\n",
" <td>[M-H]-</td>\n",
" <td>179.055</td>\n",
" <td>-4.36</td>\n",
" <td>0.33</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>galactose</td>\n",
" <td>C6H12O6</td>\n",
" <td>180.063</td>\n",
" <td>[M-H]-</td>\n",
" <td>179.055</td>\n",
" <td>-4.36</td>\n",
" <td>0.33</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>glucose</td>\n",
" <td>C6H12O6</td>\n",
" <td>180.063</td>\n",
" <td>[M-H]-</td>\n",
" <td>179.055</td>\n",
" <td>-4.36</td>\n",
" <td>0.33</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>Glutamic acid</td>\n",
" <td>C5H9NO4</td>\n",
" <td>147.053</td>\n",
" <td>[2M-H]-</td>\n",
" <td>293.099</td>\n",
" <td>1.23</td>\n",
" <td>0.33</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>sucrose</td>\n",
" <td>C12H22O11</td>\n",
" <td>342.116</td>\n",
" <td>[M-H]-</td>\n",
" <td>341.109</td>\n",
" <td>0.32</td>\n",
" <td>0.35</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>3-acetyl-5-caffeoylquinic acid</td>\n",
" <td>C18H20O10</td>\n",
" <td>396.106</td>\n",
" <td>[M-H2O-H]-</td>\n",
" <td>377.086</td>\n",
" <td>-4.56</td>\n",
" <td>0.35</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>Quinic acid</td>\n",
" <td>C7H12O6</td>\n",
" <td>192.063</td>\n",
" <td>[M-H]-</td>\n",
" <td>191.055</td>\n",
" <td>-3.45</td>\n",
" <td>0.35</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>Quinic acid</td>\n",
" <td>C7H12O6</td>\n",
" <td>192.063</td>\n",
" <td>[2M-H]-</td>\n",
" <td>383.12</td>\n",
" <td>1.12</td>\n",
" <td>0.37</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>citric acid</td>\n",
" <td>C6H8O7</td>\n",
" <td>192.027</td>\n",
" <td>[M-H]-</td>\n",
" <td>191.019</td>\n",
" <td>-2.98</td>\n",
" <td>0.45</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.47</td>\n",
" <td>1.42</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.22</td>\n",
" <td>3.13</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>Quinic acid</td>\n",
" <td>C7H12O6</td>\n",
" <td>192.063</td>\n",
" <td>[M-H]-</td>\n",
" <td>191.055</td>\n",
" <td>-4.03</td>\n",
" <td>3.21</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.22</td>\n",
" <td>3.23</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.56</td>\n",
" <td>3.66</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.56</td>\n",
" <td>3.8</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>caffeoylquinic acid isomers</td>\n",
" <td>C16H18O9</td>\n",
" <td>354.095</td>\n",
" <td>[M-H]-</td>\n",
" <td>353.088</td>\n",
" <td>1.47</td>\n",
" <td>4.88</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>feruloylquinic acid isomers</td>\n",
" <td>C17H20O9</td>\n",
" <td>368.111</td>\n",
" <td>[M-H]-</td>\n",
" <td>367.104</td>\n",
" <td>0.93</td>\n",
" <td>5.85</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>Carboxyatractyloside II</td>\n",
" <td>C26H38O11</td>\n",
" <td>526.241</td>\n",
" <td>[M-H]-</td>\n",
" <td>525.235</td>\n",
" <td>0.93</td>\n",
" <td>7.21</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>dicaffeoylquinic acid isomers</td>\n",
" <td>C25H24O12</td>\n",
" <td>516.127</td>\n",
" <td>[M-H]-</td>\n",
" <td>515.12</td>\n",
" <td>1.9</td>\n",
" <td>7.55</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>dicaffeoylquinic acid isomers</td>\n",
" <td>C25H24O12</td>\n",
" <td>516.127</td>\n",
" <td>[M-H]-</td>\n",
" <td>515.12</td>\n",
" <td>1.9</td>\n",
" <td>7.63</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>dicaffeoylquinic acid isomers</td>\n",
" <td>C25H24O12</td>\n",
" <td>516.127</td>\n",
" <td>[M-H]-</td>\n",
" <td>515.12</td>\n",
" <td>0.25</td>\n",
" <td>8.22</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>linoleic acid (C18:2)</td>\n",
" <td>C18H32O2</td>\n",
" <td>280.24</td>\n",
" <td>[M-H]-</td>\n",
" <td>279.233</td>\n",
" <td>0.97</td>\n",
" <td>13.13</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" Compounds Chemical Formula MW match \\\n",
"0 mannose C6H12O6 180.063 [M-H]- \n",
"1 galactose C6H12O6 180.063 [M-H]- \n",
"2 glucose C6H12O6 180.063 [M-H]- \n",
"0 Glutamic acid C5H9NO4 147.053 [2M-H]- \n",
"0 sucrose C12H22O11 342.116 [M-H]- \n",
"0 3-acetyl-5-caffeoylquinic acid C18H20O10 396.106 [M-H2O-H]- \n",
"0 Quinic acid C7H12O6 192.063 [M-H]- \n",
"0 Quinic acid C7H12O6 192.063 [2M-H]- \n",
"0 citric acid C6H8O7 192.027 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 Quinic acid C7H12O6 192.063 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 caffeoylquinic acid isomers C16H18O9 354.095 [M-H]- \n",
"0 feruloylquinic acid isomers C17H20O9 368.111 [M-H]- \n",
"0 Carboxyatractyloside II C26H38O11 526.241 [M-H]- \n",
"0 dicaffeoylquinic acid isomers C25H24O12 516.127 [M-H]- \n",
"0 dicaffeoylquinic acid isomers C25H24O12 516.127 [M-H]- \n",
"0 dicaffeoylquinic acid isomers C25H24O12 516.127 [M-H]- \n",
"0 linoleic acid (C18:2) C18H32O2 280.24 [M-H]- \n",
"\n",
" reference_value ppm_value tr \n",
"0 179.055 -4.36 0.33 \n",
"1 179.055 -4.36 0.33 \n",
"2 179.055 -4.36 0.33 \n",
"0 293.099 1.23 0.33 \n",
"0 341.109 0.32 0.35 \n",
"0 377.086 -4.56 0.35 \n",
"0 191.055 -3.45 0.35 \n",
"0 383.12 1.12 0.37 \n",
"0 191.019 -2.98 0.45 \n",
"0 353.088 1.47 1.42 \n",
"0 353.088 1.22 3.13 \n",
"0 191.055 -4.03 3.21 \n",
"0 353.088 1.22 3.23 \n",
"0 353.088 1.56 3.66 \n",
"0 353.088 1.56 3.8 \n",
"0 353.088 1.47 4.88 \n",
"0 367.104 0.93 5.85 \n",
"0 525.235 0.93 7.21 \n",
"0 515.12 1.9 7.55 \n",
"0 515.12 1.9 7.63 \n",
"0 515.12 0.25 8.22 \n",
"0 279.233 0.97 13.13 "
]
},
"execution_count": 7,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"fi2"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"language": "python",
"name": "python3"
},
"language_info": {
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"file_extension": ".py",
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