read_speclib_diann.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "\n",
    "from pyopenms import MSExperiment, MzMLFile\n",
    "from concurrent.futures import ProcessPoolExecutor\n",
    "from tqdm import tqdm\n",
    "from matplotlib import pyplot as plt\n",
    "import pickle\n",
    "\n",
    "from mzml_pdiff import load_from_csv\n",
    "from mzml_pdiff import save_to_csv\n",
    "from mzml_pdiff import process_file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_speclib = pd.read_csv(\"speclib_incl_34_36.tsv\", sep=\"\\t\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "    .dataframe tbody tr th:only-of-type {\n",
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>FileName</th>\n",
       "      <th>PrecursorMz</th>\n",
       "      <th>ProductMz</th>\n",
       "      <th>Tr_recalibrated</th>\n",
       "      <th>IonMobility</th>\n",
       "      <th>transition_name</th>\n",
       "      <th>LibraryIntensity</th>\n",
       "      <th>transition_group_id</th>\n",
       "      <th>decoy</th>\n",
       "      <th>PeptideSequence</th>\n",
       "      <th>...</th>\n",
       "      <th>PrecursorCharge</th>\n",
       "      <th>PeptideGroupLabel</th>\n",
       "      <th>UniprotID</th>\n",
       "      <th>NTerm</th>\n",
       "      <th>CTerm</th>\n",
       "      <th>FragmentType</th>\n",
       "      <th>FragmentCharge</th>\n",
       "      <th>FragmentSeriesNumber</th>\n",
       "      <th>FragmentLossType</th>\n",
       "      <th>ExcludeFromAssay</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>165</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1195.5824</td>\n",
       "      <td>301.18704</td>\n",
       "      <td>25.639141</td>\n",
       "      <td>1.351357</td>\n",
       "      <td>AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK2_121_1_0_20</td>\n",
       "      <td>1.0</td>\n",
       "      <td>AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK2</td>\n",
       "      <td>0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGTPGK</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK</td>\n",
       "      <td>P0A6P9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>201</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1195.5824</td>\n",
       "      <td>301.18704</td>\n",
       "      <td>39.575958</td>\n",
       "      <td>1.365929</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK2_121_1_0_20</td>\n",
       "      <td>1.0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK2</td>\n",
       "      <td>0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGTPGK</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK</td>\n",
       "      <td>P0A6P9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>381</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1202.5902</td>\n",
       "      <td>301.18704</td>\n",
       "      <td>25.639141</td>\n",
       "      <td>1.351357</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK2...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK2</td>\n",
       "      <td>0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGTPGK</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK</td>\n",
       "      <td>P0A6P9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>417</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1209.5980</td>\n",
       "      <td>301.18704</td>\n",
       "      <td>25.639141</td>\n",
       "      <td>1.351357</td>\n",
       "      <td>AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK2...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK2</td>\n",
       "      <td>0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGTPGK</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK</td>\n",
       "      <td>P0A6P9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>453</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1202.5902</td>\n",
       "      <td>301.18704</td>\n",
       "      <td>39.575958</td>\n",
       "      <td>1.365929</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK2...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK2</td>\n",
       "      <td>0</td>\n",
       "      <td>AAAAAKGMPLYEHIAELNGTPGK</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK</td>\n",
       "      <td>P0A6P9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
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       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102264</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1561.1852</td>\n",
       "      <td>419.24014</td>\n",
       "      <td>112.959750</td>\n",
       "      <td>1.467661</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR2</td>\n",
       "      <td>0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTTQIFPR</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR</td>\n",
       "      <td>P77598</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102300</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1528.2098</td>\n",
       "      <td>433.25577</td>\n",
       "      <td>126.640900</td>\n",
       "      <td>1.467387</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)2</td>\n",
       "      <td>0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTTQIFPR</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)</td>\n",
       "      <td>P77598</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102336</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1535.2177</td>\n",
       "      <td>447.27142</td>\n",
       "      <td>126.640900</td>\n",
       "      <td>1.467387</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)2</td>\n",
       "      <td>0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTTQIFPR</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)</td>\n",
       "      <td>P77598</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102372</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1528.2098</td>\n",
       "      <td>433.25577</td>\n",
       "      <td>115.909250</td>\n",
       "      <td>1.465062</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)2</td>\n",
       "      <td>0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTTQIFPR</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)</td>\n",
       "      <td>P77598</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102408</th>\n",
       "      <td>C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...</td>\n",
       "      <td>1535.2177</td>\n",
       "      <td>447.27142</td>\n",
       "      <td>115.909250</td>\n",
       "      <td>1.465062</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)...</td>\n",
       "      <td>1.0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)2</td>\n",
       "      <td>0</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTTQIFPR</td>\n",
       "      <td>...</td>\n",
       "      <td>2</td>\n",
       "      <td>YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)</td>\n",
       "      <td>P77598</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>y</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>noloss</td>\n",
       "      <td>False</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3755946 rows × 29 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                    FileName  PrecursorMz  \\\n",
       "165        C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1195.5824   \n",
       "201        C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1195.5824   \n",
       "381        C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1202.5902   \n",
       "417        C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1209.5980   \n",
       "453        C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1202.5902   \n",
       "...                                                      ...          ...   \n",
       "260102264  C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1561.1852   \n",
       "260102300  C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1528.2098   \n",
       "260102336  C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1535.2177   \n",
       "260102372  C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1528.2098   \n",
       "260102408  C:\\DIA-NN\\1.8.2 beta 39\\asms\\library\\ecoli_oxm...    1535.2177   \n",
       "\n",
       "           ProductMz  Tr_recalibrated  IonMobility  \\\n",
       "165        301.18704        25.639141     1.351357   \n",
       "201        301.18704        39.575958     1.365929   \n",
       "381        301.18704        25.639141     1.351357   \n",
       "417        301.18704        25.639141     1.351357   \n",
       "453        301.18704        39.575958     1.365929   \n",
       "...              ...              ...          ...   \n",
       "260102264  419.24014       112.959750     1.467661   \n",
       "260102300  433.25577       126.640900     1.467387   \n",
       "260102336  447.27142       126.640900     1.467387   \n",
       "260102372  433.25577       115.909250     1.465062   \n",
       "260102408  447.27142       115.909250     1.465062   \n",
       "\n",
       "                                             transition_name  \\\n",
       "165           AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK2_121_1_0_20   \n",
       "201           AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK2_121_1_0_20   \n",
       "381        AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK2...   \n",
       "417        AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK2...   \n",
       "453        AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK2...   \n",
       "...                                                      ...   \n",
       "260102264  YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR...   \n",
       "260102300  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)...   \n",
       "260102336  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)...   \n",
       "260102372  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)...   \n",
       "260102408  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)...   \n",
       "\n",
       "           LibraryIntensity                              transition_group_id  \\\n",
       "165                     1.0              AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK2   \n",
       "201                     1.0              AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK2   \n",
       "381                     1.0   AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK2   \n",
       "417                     1.0   AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK2   \n",
       "453                     1.0   AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK2   \n",
       "...                     ...                                              ...   \n",
       "260102264               1.0  YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR2   \n",
       "260102300               1.0  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)2   \n",
       "260102336               1.0  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)2   \n",
       "260102372               1.0  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)2   \n",
       "260102408               1.0  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)2   \n",
       "\n",
       "           decoy           PeptideSequence  ...  PrecursorCharge  \\\n",
       "165            0   AAAAAKGMPLYEHIAELNGTPGK  ...                2   \n",
       "201            0   AAAAAKGMPLYEHIAELNGTPGK  ...                2   \n",
       "381            0   AAAAAKGMPLYEHIAELNGTPGK  ...                2   \n",
       "417            0   AAAAAKGMPLYEHIAELNGTPGK  ...                2   \n",
       "453            0   AAAAAKGMPLYEHIAELNGTPGK  ...                2   \n",
       "...          ...                       ...  ...              ...   \n",
       "260102264      0  YYYTFDNSLLFTESIQNTTQIFPR  ...                2   \n",
       "260102300      0  YYYTFDNSLLFTESIQNTTQIFPR  ...                2   \n",
       "260102336      0  YYYTFDNSLLFTESIQNTTQIFPR  ...                2   \n",
       "260102372      0  YYYTFDNSLLFTESIQNTTQIFPR  ...                2   \n",
       "260102408      0  YYYTFDNSLLFTESIQNTTQIFPR  ...                2   \n",
       "\n",
       "                                        PeptideGroupLabel  UniprotID  NTerm  \\\n",
       "165                    AAAAAKGMPLY(UniMod:21)EHIAELNGTPGK     P0A6P9      0   \n",
       "201                    AAAAAKGMPLYEHIAELNGT(UniMod:21)PGK     P0A6P9      0   \n",
       "381         AAAAAK(UniMod:34)GMPLY(UniMod:21)EHIAELNGTPGK     P0A6P9      0   \n",
       "417         AAAAAK(UniMod:36)GMPLY(UniMod:21)EHIAELNGTPGK     P0A6P9      0   \n",
       "453         AAAAAK(UniMod:34)GMPLYEHIAELNGT(UniMod:21)PGK     P0A6P9      0   \n",
       "...                                                   ...        ...    ...   \n",
       "260102264  YYYTFDNSLLFTESIQNT(UniMod:21)T(UniMod:21)QIFPR     P77598      0   \n",
       "260102300  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:34)     P77598      0   \n",
       "260102336  YYYTFDNSLLFTESIQNT(UniMod:21)TQIFPR(UniMod:36)     P77598      0   \n",
       "260102372  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:34)     P77598      0   \n",
       "260102408  YYYTFDNSLLFTESIQNTT(UniMod:21)QIFPR(UniMod:36)     P77598      0   \n",
       "\n",
       "          CTerm FragmentType FragmentCharge FragmentSeriesNumber  \\\n",
       "165           0            y              1                    3   \n",
       "201           0            y              1                    3   \n",
       "381           0            y              1                    3   \n",
       "417           0            y              1                    3   \n",
       "453           0            y              1                    3   \n",
       "...         ...          ...            ...                  ...   \n",
       "260102264     1            y              1                    3   \n",
       "260102300     1            y              1                    3   \n",
       "260102336     1            y              1                    3   \n",
       "260102372     1            y              1                    3   \n",
       "260102408     1            y              1                    3   \n",
       "\n",
       "          FragmentLossType  ExcludeFromAssay  \n",
       "165                 noloss             False  \n",
       "201                 noloss             False  \n",
       "381                 noloss             False  \n",
       "417                 noloss             False  \n",
       "453                 noloss             False  \n",
       "...                    ...               ...  \n",
       "260102264           noloss             False  \n",
       "260102300           noloss             False  \n",
       "260102336           noloss             False  \n",
       "260102372           noloss             False  \n",
       "260102408           noloss             False  \n",
       "\n",
       "[3755946 rows x 29 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "unique_peptidoform_df = df_speclib.drop_duplicates(\n",
    "    [\"Tr_recalibrated\", \"FullUniModPeptideName\"]\n",
    ")\n",
    "\n",
    "unique_peptidoform_df[\n",
    "    unique_peptidoform_df[\"FullUniModPeptideName\"].str.contains(\"UniMod:21\")\n",
    "]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "mod_sub_df = unique_peptidoform_df[\n",
    "    unique_peptidoform_df[\"PeptideSequence\"] == \"YYYTFDNSLLFTESIQNTTQIFPR\"\n",
    "]\n",
    "\n",
    "unmod_sub_df = unique_peptidoform_df[\n",
    "    unique_peptidoform_df[\"FullUniModPeptideName\"] == \"YYYTFDNSLLFTESIQNTTQIFPR\"\n",
    "]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.collections.PathCollection at 0x7fab26e31110>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<Figure size 640x480 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.scatter(\n",
    "    mod_sub_df[\"Tr_recalibrated\"].values,\n",
    "    list(unmod_sub_df[\"Tr_recalibrated\"].values) * len(mod_sub_df.index),\n",
    "    alpha=0.5,\n",
    ")\n",
    "plt.scatter(\n",
    "    list(unmod_sub_df[\"Tr_recalibrated\"].values) * len(mod_sub_df.index),\n",
    "    list(unmod_sub_df[\"Tr_recalibrated\"].values) * len(mod_sub_df.index),\n",
    "    alpha=0.5,\n",
    ")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "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>Tr_recalibrated</th>\n",
       "      <th>FullUniModPeptideName</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>260101364</th>\n",
       "      <td>98.351913</td>\n",
       "      <td>YYY(UniMod:21)TFDNSLLFTESIQNTT(UniMod:21)QIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260101616</th>\n",
       "      <td>102.281010</td>\n",
       "      <td>YYYT(UniMod:21)FDNSLLFTESIQNTT(UniMod:21)QIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260101076</th>\n",
       "      <td>102.440190</td>\n",
       "      <td>YY(UniMod:21)YTFDNSLLFTESIQNTT(UniMod:21)QIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260100752</th>\n",
       "      <td>103.651290</td>\n",
       "      <td>Y(UniMod:21)YYTFDNSLLFTESIQNTT(UniMod:21)QIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260100860</th>\n",
       "      <td>104.634000</td>\n",
       "      <td>YY(UniMod:21)Y(UniMod:21)TFDNSLLFTESIQNTTQIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102048</th>\n",
       "      <td>129.795100</td>\n",
       "      <td>YYYTFDNSLLFT(UniMod:21)ESIQNTTQIFPR(UniMod:34)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260102084</th>\n",
       "      <td>129.795100</td>\n",
       "      <td>YYYTFDNSLLFT(UniMod:21)ESIQNTTQIFPR(UniMod:36)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260100248</th>\n",
       "      <td>136.293620</td>\n",
       "      <td>YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260101868</th>\n",
       "      <td>136.293620</td>\n",
       "      <td>YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR(UniMod:34)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>260101904</th>\n",
       "      <td>136.293620</td>\n",
       "      <td>YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR(UniMod:36)</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>66 rows × 2 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "           Tr_recalibrated                           FullUniModPeptideName\n",
       "260101364        98.351913  YYY(UniMod:21)TFDNSLLFTESIQNTT(UniMod:21)QIFPR\n",
       "260101616       102.281010  YYYT(UniMod:21)FDNSLLFTESIQNTT(UniMod:21)QIFPR\n",
       "260101076       102.440190  YY(UniMod:21)YTFDNSLLFTESIQNTT(UniMod:21)QIFPR\n",
       "260100752       103.651290  Y(UniMod:21)YYTFDNSLLFTESIQNTT(UniMod:21)QIFPR\n",
       "260100860       104.634000  YY(UniMod:21)Y(UniMod:21)TFDNSLLFTESIQNTTQIFPR\n",
       "...                    ...                                             ...\n",
       "260102048       129.795100  YYYTFDNSLLFT(UniMod:21)ESIQNTTQIFPR(UniMod:34)\n",
       "260102084       129.795100  YYYTFDNSLLFT(UniMod:21)ESIQNTTQIFPR(UniMod:36)\n",
       "260100248       136.293620             YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR\n",
       "260101868       136.293620  YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR(UniMod:34)\n",
       "260101904       136.293620  YYYTFDNS(UniMod:21)LLFTESIQNTTQIFPR(UniMod:36)\n",
       "\n",
       "[66 rows x 2 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mod_sub_df[[\"Tr_recalibrated\", \"FullUniModPeptideName\"]].sort_values(\"Tr_recalibrated\")"
   ]
  },
  {
   "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": "3.11.4"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}