From f3330bbedeeb27a8e31bcc93c35baaf3dc708621 Mon Sep 17 00:00:00 2001 From: narnij Date: Fri, 25 Sep 2020 10:57:44 -0400 Subject: [PATCH 01/18] Add correlation map to EDA --- src/python/EDA/Correlation code.ipynb copy | 1555 ++++++++++++++++++++ 1 file changed, 1555 insertions(+) create mode 100644 src/python/EDA/Correlation code.ipynb copy diff --git a/src/python/EDA/Correlation code.ipynb copy b/src/python/EDA/Correlation code.ipynb copy new file mode 100644 index 0000000..e3a834e --- /dev/null +++ b/src/python/EDA/Correlation code.ipynb copy @@ -0,0 +1,1555 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 72, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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CCLTissueMediumCulture2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenine...C56:8 TAGC56:7 TAGC56:6 TAGC56:5 TAGC56:4 TAGC56:3 TAGC56:2 TAGC58:8 TAGC58:7 TAGC58:6 TAG
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" + ], + "text/plain": [ + " CCL Tissue Medium Culture \\\n", + "0 DMS53 LUNG Waymouth Adherent \n", + "1 SW1116 LARGE INTESTINE L15 Adherent \n", + "2 NCIH1694 LUNG DMEM-F12 wGln Suspension \n", + "3 P3HR1 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", + "4 HUT78 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", + "\n", + " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate 4-pyridoxate \\\n", + "0 6.112727 6.034198 5.896896 6.000532 \n", + "1 5.577413 5.727045 5.111468 6.073250 \n", + "2 5.886398 5.574881 5.541259 5.848375 \n", + "3 5.770030 6.099229 6.233259 5.543495 \n", + "4 5.480683 5.469742 6.509397 6.251005 \n", + "\n", + " Aconitate Adenine ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG \\\n", + "0 5.513618 5.868529 ... 6.070239 6.133433 6.091089 6.257711 \n", + "1 5.802494 5.824473 ... 6.248653 6.633575 6.378052 6.341043 \n", + "2 5.665026 5.875548 ... 5.942887 5.946988 5.837980 5.913350 \n", + "3 5.767759 6.155905 ... 6.516922 6.113791 6.282113 6.248667 \n", + "4 5.190578 5.897085 ... 6.161981 6.777932 6.676390 6.695659 \n", + "\n", + " C56:4 TAG C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "0 6.372732 6.202511 5.939576 6.309821 6.115974 5.999436 \n", + "1 6.360945 6.333540 6.137271 7.065858 6.832174 6.363064 \n", + "2 6.137530 5.807546 5.704149 5.881193 5.785208 5.504225 \n", + "3 6.109480 6.043570 5.846802 6.429402 5.779815 6.241530 \n", + "4 6.751029 6.385056 6.682612 6.757899 6.728570 6.879260 \n", + "\n", + "[5 rows x 229 columns]" + ] + }, + "execution_count": 72, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "import pandas as pd\n", + "md = pd.read_excel(io='CCLE metabolomics dataset.xlsx',sheet_name=\"All\")\n", + "md.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "md after deleting column\n", + "--------------\n", + " CCL 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "0 DMS53 6.112727 6.034198 5.896896 \n", + "1 SW1116 5.577413 5.727045 5.111468 \n", + "2 NCIH1694 5.886398 5.574881 5.541259 \n", + "3 P3HR1 5.770030 6.099229 6.233259 \n", + "4 HUT78 5.480683 5.469742 6.509397 \n", + ".. ... ... ... ... \n", + "917 SF268 5.977636 6.026483 6.480536 \n", + "918 SF539 5.957233 6.090834 5.323475 \n", + "919 SNB75 5.967707 5.931487 5.620542 \n", + "920 HOP92 5.962415 5.992640 6.296222 \n", + "921 MUTZ3 6.332344 5.812531 5.446330 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", + "0 6.000532 5.513618 5.868529 5.977177 5.693074 \n", + "1 6.073250 5.802494 5.824473 5.888821 5.768379 \n", + "2 5.848375 5.665026 5.875548 5.894904 5.839640 \n", + "3 5.543495 5.767759 6.155905 6.111148 5.949481 \n", + "4 6.251005 5.190578 5.897085 6.148333 5.607481 \n", + ".. ... ... ... ... ... \n", + "917 6.112056 5.878324 5.732508 5.981183 6.459139 \n", + "918 6.145795 5.741201 5.605435 6.184192 6.004195 \n", + "919 5.955261 5.935244 5.384674 5.955886 6.239657 \n", + "920 5.916386 6.043984 5.883976 5.954731 6.181054 \n", + "921 6.469052 5.501232 6.469954 6.136017 5.479015 \n", + "\n", + " AMP ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG C56:4 TAG \\\n", + "0 5.923737 ... 6.070239 6.133433 6.091089 6.257711 6.372732 \n", + "1 5.760784 ... 6.248653 6.633575 6.378052 6.341043 6.360945 \n", + "2 5.742613 ... 5.942887 5.946988 5.837980 5.913350 6.137530 \n", + "3 6.342703 ... 6.516922 6.113791 6.282113 6.248667 6.109480 \n", + "4 5.871600 ... 6.161981 6.777932 6.676390 6.695659 6.751029 \n", + ".. ... ... ... ... ... ... ... \n", + "917 5.642855 ... 5.547818 5.703861 5.581725 5.506887 5.362247 \n", + "918 5.663866 ... 5.713210 5.651439 5.720680 5.387960 5.275798 \n", + "919 5.527619 ... 5.605403 5.317500 5.630315 5.433324 5.330957 \n", + "920 5.820966 ... 5.949798 6.249271 6.248746 6.130000 5.873297 \n", + "921 5.694210 ... 6.588558 6.548211 6.667652 6.868391 6.598519 \n", + "\n", + " C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "0 6.202511 5.939576 6.309821 6.115974 5.999436 \n", + "1 6.333540 6.137271 7.065858 6.832174 6.363064 \n", + "2 5.807546 5.704149 5.881193 5.785208 5.504225 \n", + "3 6.043570 5.846802 6.429402 5.779815 6.241530 \n", + "4 6.385056 6.682612 6.757899 6.728570 6.879260 \n", + ".. ... ... ... ... ... \n", + "917 5.322091 5.556126 5.544802 4.897559 5.506999 \n", + "918 5.289684 5.494241 5.533795 5.139488 5.452544 \n", + "919 5.481404 5.570553 5.146598 5.010639 5.114385 \n", + "920 5.826041 5.997694 6.411166 6.105394 6.387275 \n", + "921 5.956474 6.022471 6.862916 7.045115 6.841075 \n", + "\n", + "[922 rows x 226 columns]\n" + ] + } + ], + "source": [ + "\n", + "metabolites = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", + "print('\\n\\nmd after deleting column\\n--------------')\n", + "print(metabolites)" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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5 rows × 269 columns

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" + ], + "text/plain": [ + " CCL 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "0 DMS53 6.112727 6.034198 5.896896 \n", + "1 SW1116 5.577413 5.727045 5.111468 \n", + "2 NCIH1694 5.886398 5.574881 5.541259 \n", + "3 P3HR1 5.770030 6.099229 6.233259 \n", + "4 HUT78 5.480683 5.469742 6.509397 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate AMP \\\n", + "0 6.000532 5.513618 5.868529 5.977177 5.693074 5.923737 \n", + "1 6.073250 5.802494 5.824473 5.888821 5.768379 5.760784 \n", + "2 5.848375 5.665026 5.875548 5.894904 5.839640 5.742613 \n", + "3 5.543495 5.767759 6.155905 6.111148 5.949481 6.342703 \n", + "4 6.251005 5.190578 5.897085 6.148333 5.607481 5.871600 \n", + "\n", + " ... H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "0 ... 0.396178 1.261963 0.492776 -0.211349 \n", + "1 ... -1.198709 -1.394997 -1.123119 -1.501911 \n", + "2 ... 0.055683 -0.659294 0.114288 -1.289012 \n", + "3 ... 1.098303 0.381884 0.258282 0.751323 \n", + "4 ... -0.185237 0.239421 0.358072 -0.176527 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", + "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", + "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", + "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", + "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", + "\n", + "[5 rows x 269 columns]" + ] + }, + "execution_count": 77, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "result = metabolites.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", + "result.head()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 83, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "RangeIndex: 922 entries, 0 to 921\n", + "Columns: 226 entries, CCL to C58:6 TAG\n", + "dtypes: float64(225), object(1)\n", + "memory usage: 1.6+ MB\n", + "\n", + "\n", + "\n", + "RangeIndex: 866 entries, 0 to 865\n", + "Data columns (total 43 columns):\n", + " # Column Non-Null Count Dtype \n", + "--- ------ -------------- ----- \n", + " 0 Cell Line 866 non-null object \n", + " 1 H3K4me0 865 non-null float64\n", + " 2 H3K4me1 866 non-null float64\n", + " 3 H3K4me2 865 non-null float64\n", + " 4 H3K4ac1 790 non-null float64\n", + " 5 H3K9me0K14ac0 866 non-null float64\n", + " 6 H3K9me1K14ac0 866 non-null float64\n", + " 7 H3K9me2K14ac0 865 non-null float64\n", + " 8 H3K9me3K14ac0 864 non-null float64\n", + " 9 H3K9ac1K14ac0 865 non-null float64\n", + " 10 H3K9me0K14ac1 866 non-null float64\n", + " 11 H3K9me1K14ac1 866 non-null float64\n", + " 12 H3K9me2K14ac1 865 non-null float64\n", + " 13 H3K9me3K14ac1 866 non-null float64\n", + " 14 H3K9ac1K14ac1 866 non-null float64\n", + " 15 H3K18ac0K23ac0 865 non-null float64\n", + " 16 H3K18ac1K23ac0 866 non-null float64\n", + " 17 H3K18ac0K23ac1 866 non-null float64\n", + " 18 H3K18ac1K23ac1 866 non-null float64\n", + " 19 H3K18ac0K23ub1 538 non-null float64\n", + " 20 H3K27me0K36me0 866 non-null float64\n", + " 21 H3K27me0K36me1 865 non-null float64\n", + " 22 H3K27me0K36me2 865 non-null float64\n", + " 23 H3K27me0K36me3 865 non-null float64\n", + " 24 H3K27me1K36me0 865 non-null float64\n", + " 25 H3K27me1K36me1 865 non-null float64\n", + " 26 H3K27me1K36me2 866 non-null float64\n", + " 27 H3K27me1K36me3 866 non-null float64\n", + " 28 H3K27me2K36me0 865 non-null float64\n", + " 29 H3K27me2K36me1 865 non-null float64\n", + " 30 H3K27me2K36me2 866 non-null float64\n", + " 31 H3K27me3K36me0 865 non-null float64\n", + " 32 H3K27me3K36me1 865 non-null float64\n", + " 33 H3K27ac1K36me0 858 non-null float64\n", + " 34 H3K27ac1K36me1 825 non-null float64\n", + " 35 H3K27ac1K36me2 855 non-null float64\n", + " 36 H3K27ac1K36me3 861 non-null float64\n", + " 37 H3.3K27me0K36me0 865 non-null float64\n", + " 38 H3K56me0 866 non-null float64\n", + " 39 H3K56me1 531 non-null float64\n", + " 40 H3K79me0 866 non-null float64\n", + " 41 H3K79me1 861 non-null float64\n", + " 42 H3K79me2 860 non-null float64\n", + "dtypes: float64(42), object(1)\n", + "memory usage: 291.0+ KB\n", + "\n", + "\n", + "\n", + "Int64Index: 863 entries, 0 to 862\n", + "Columns: 269 entries, CCL to H3K79me2\n", + "dtypes: float64(267), object(2)\n", + "memory usage: 1.8+ MB\n" + ] + } + ], + "source": [ + "metabolites.info()\n", + "print('\\n')\n", + "hm.info()\n", + "print('\\n')\n", + "result.info()" + ] + }, + { + "cell_type": "code", + "execution_count": 87, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenineAdipateAlpha-ketoglutarateAMPCitrate...C56:8 TAGC56:7 TAGC56:6 TAGC56:5 TAGC56:4 TAGC56:3 TAGC56:2 TAGC58:8 TAGC58:7 TAGC58:6 TAG
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5 rows × 225 columns

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00.116020-0.153144-0.348607-1.417128-1.281177-0.719707-0.208080-0.033416-0.967821-1.150058...0.3961781.2619630.492776-0.211349-0.554973-0.222912-0.310910-0.2726550.2714690.469647
1-0.0586240.2195920.110946-0.1702820.3346300.4973030.307907-0.4666860.062518-0.517698...-1.198709-1.394997-1.123119-1.501911-0.180229-0.075173NaN0.0510180.0990320.169761
20.4809090.2984400.0737770.413953-0.4795430.1332800.053279-0.220467-0.4271600.215504...0.055683-0.6592940.114288-1.2890120.2803960.117564NaN0.1859840.191760-0.437561
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5 rows × 42 columns

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" + ], + "text/plain": [ + " H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 H3K9me1K14ac0 \\\n", + "0 0.116020 -0.153144 -0.348607 -1.417128 -1.281177 -0.719707 \n", + "1 -0.058624 0.219592 0.110946 -0.170282 0.334630 0.497303 \n", + "2 0.480909 0.298440 0.073777 0.413953 -0.479543 0.133280 \n", + "3 -0.079957 -0.617656 -0.566702 0.079932 0.373140 0.159682 \n", + "4 -0.059965 -0.063483 -0.267980 0.357422 0.075651 0.047830 \n", + "\n", + " H3K9me2K14ac0 H3K9me3K14ac0 H3K9ac1K14ac0 H3K9me0K14ac1 ... \\\n", + "0 -0.208080 -0.033416 -0.967821 -1.150058 ... \n", + "1 0.307907 -0.466686 0.062518 -0.517698 ... \n", + "2 0.053279 -0.220467 -0.427160 0.215504 ... \n", + "3 0.060946 -0.181112 0.208328 0.182229 ... \n", + "4 0.115243 -0.498239 -0.059567 0.845077 ... \n", + "\n", + " H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "0 0.396178 1.261963 0.492776 -0.211349 \n", + "1 -1.198709 -1.394997 -1.123119 -1.501911 \n", + "2 0.055683 -0.659294 0.114288 -1.289012 \n", + "3 1.098303 0.381884 0.258282 0.751323 \n", + "4 -0.185237 0.239421 0.358072 -0.176527 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", + "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", + "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", + "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", + "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", + "\n", + "[5 rows x 42 columns]" + ] + }, + "execution_count": 112, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "right = result.iloc[:,227:269]\n", + "right.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 107, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 2-aminoadipate 3-phosphoglycerate \\\n", + "2-aminoadipate 1.000000 0.009742 \n", + "3-phosphoglycerate 0.009742 1.000000 \n", + "Alpha-glycerophosphate -0.027005 0.005108 \n", + "4-pyridoxate -0.015531 -0.266691 \n", + "Aconitate 0.119172 0.385037 \n", + "... ... ... \n", + "H3K56me0 -0.015090 -0.053514 \n", + "H3K56me1 0.038496 -0.011799 \n", + "H3K79me0 0.026004 -0.041461 \n", + "H3K79me1 0.021895 -0.028518 \n", + "H3K79me2 0.009092 -0.009319 \n", + "\n", + " Alpha-glycerophosphate 4-pyridoxate Aconitate \\\n", + "2-aminoadipate -0.027005 -0.015531 0.119172 \n", + "3-phosphoglycerate 0.005108 -0.266691 0.385037 \n", + "Alpha-glycerophosphate 1.000000 -0.040588 0.168677 \n", + "4-pyridoxate -0.040588 1.000000 -0.266891 \n", + "Aconitate 0.168677 -0.266891 1.000000 \n", + "... ... ... ... \n", + "H3K56me0 -0.050834 -0.003100 0.005705 \n", + "H3K56me1 0.081335 0.010450 -0.041541 \n", + "H3K79me0 -0.069509 0.049615 -0.042933 \n", + "H3K79me1 -0.054641 0.011765 -0.030498 \n", + "H3K79me2 -0.010631 0.042426 -0.005861 \n", + "\n", + " Adenine Adipate Alpha-ketoglutarate AMP \\\n", + "2-aminoadipate -0.030658 0.083013 0.104117 -0.161332 \n", + "3-phosphoglycerate -0.054941 -0.256767 0.408922 -0.123345 \n", + "Alpha-glycerophosphate 0.158677 -0.110087 0.133762 0.455517 \n", + "4-pyridoxate 0.069204 0.295297 -0.190602 0.045089 \n", + "Aconitate -0.150450 -0.276945 0.573266 -0.074807 \n", + "... ... ... ... ... \n", + "H3K56me0 -0.019569 -0.040507 0.003741 -0.087760 \n", + "H3K56me1 -0.060719 0.013080 0.014591 0.000198 \n", + "H3K79me0 -0.008098 0.018268 -0.039120 -0.021996 \n", + "H3K79me1 -0.035233 -0.061506 0.008989 -0.079293 \n", + "H3K79me2 -0.033863 -0.032603 0.058298 -0.075058 \n", + "\n", + " Citrate ... H3K27ac1K36me0 H3K27ac1K36me1 \\\n", + "2-aminoadipate 0.042275 ... 0.005171 0.072125 \n", + "3-phosphoglycerate 0.357462 ... 0.078900 0.093404 \n", + "Alpha-glycerophosphate 0.157747 ... 0.093395 0.051769 \n", + "4-pyridoxate -0.228018 ... -0.017766 -0.020870 \n", + "Aconitate 0.859511 ... 0.009039 0.048717 \n", + "... ... ... ... ... \n", + "H3K56me0 0.039670 ... 0.120560 0.122739 \n", + "H3K56me1 0.010625 ... 0.082692 0.200012 \n", + "H3K79me0 -0.035872 ... 0.071300 0.060725 \n", + "H3K79me1 -0.021629 ... -0.068888 0.010096 \n", + "H3K79me2 0.013075 ... -0.029726 0.027888 \n", + "\n", + " H3K27ac1K36me2 H3K27ac1K36me3 H3.3K27me0K36me0 \\\n", + "2-aminoadipate 0.102133 0.040594 -0.047334 \n", + "3-phosphoglycerate 0.090150 0.026673 0.027275 \n", + "Alpha-glycerophosphate 0.050861 0.108437 -0.126376 \n", + "4-pyridoxate -0.003874 0.007819 0.004127 \n", + "Aconitate 0.066045 0.035413 -0.009440 \n", + "... ... ... ... \n", + "H3K56me0 0.144350 0.141056 0.231307 \n", + "H3K56me1 0.091122 0.197533 0.095579 \n", + "H3K79me0 0.090169 0.075813 0.132846 \n", + "H3K79me1 0.088241 0.119392 0.058123 \n", + "H3K79me2 0.057008 0.166618 -0.009866 \n", + "\n", + " H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "2-aminoadipate -0.015090 0.038496 0.026004 0.021895 0.009092 \n", + "3-phosphoglycerate -0.053514 -0.011799 -0.041461 -0.028518 -0.009319 \n", + "Alpha-glycerophosphate -0.050834 0.081335 -0.069509 -0.054641 -0.010631 \n", + "4-pyridoxate -0.003100 0.010450 0.049615 0.011765 0.042426 \n", + "Aconitate 0.005705 -0.041541 -0.042933 -0.030498 -0.005861 \n", + "... ... ... ... ... ... \n", + "H3K56me0 1.000000 0.181804 0.456973 0.353138 0.185089 \n", + "H3K56me1 0.181804 1.000000 0.095565 0.136408 0.309591 \n", + "H3K79me0 0.456973 0.095565 1.000000 0.198831 0.049578 \n", + "H3K79me1 0.353138 0.136408 0.198831 1.000000 0.679642 \n", + "H3K79me2 0.185089 0.309591 0.049578 0.679642 1.000000 \n", + "\n", + "[267 rows x 267 columns]\n" + ] + } + ], + "source": [ + "correlation = result.corr(method ='pearson')\n", + "print (correlation)" + ] + }, + { + "cell_type": "code", + "execution_count": 108, + "metadata": {}, + "outputs": [], + "source": [ + "correlation.to_csv('corr.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": 121, + "metadata": {}, + "outputs": [], + "source": [ + "corr = pd.concat([left, right], axis=1, keys=['left', 'right']).corr().loc['left', 'right']" + ] + }, + { + "cell_type": "code", + "execution_count": 122, + "metadata": {}, + "outputs": [], + "source": [ + "corr.to_csv('corr.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": 123, + "metadata": {}, + "outputs": [], + "source": [ + "corr2 = pd.concat([metabolites, hm], axis=1, keys=['metabolites', 'hm']).corr().loc['metabolites', 'hm']\n" + ] + }, + { + "cell_type": "code", + "execution_count": 124, + "metadata": {}, + "outputs": [], + "source": [ + "corr2.to_csv('corr2.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": 125, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Index: 225 entries, 2-aminoadipate to C58:6 TAG\n", + "Data columns (total 42 columns):\n", + " # Column Non-Null Count Dtype \n", + "--- ------ -------------- ----- \n", + " 0 H3K4me0 225 non-null float64\n", + " 1 H3K4me1 225 non-null float64\n", + " 2 H3K4me2 225 non-null float64\n", + " 3 H3K4ac1 225 non-null float64\n", + " 4 H3K9me0K14ac0 225 non-null float64\n", + " 5 H3K9me1K14ac0 225 non-null float64\n", + " 6 H3K9me2K14ac0 225 non-null float64\n", + " 7 H3K9me3K14ac0 225 non-null float64\n", + " 8 H3K9ac1K14ac0 225 non-null float64\n", + " 9 H3K9me0K14ac1 225 non-null float64\n", + " 10 H3K9me1K14ac1 225 non-null float64\n", + " 11 H3K9me2K14ac1 225 non-null float64\n", + " 12 H3K9me3K14ac1 225 non-null float64\n", + " 13 H3K9ac1K14ac1 225 non-null float64\n", + " 14 H3K18ac0K23ac0 225 non-null float64\n", + " 15 H3K18ac1K23ac0 225 non-null float64\n", + " 16 H3K18ac0K23ac1 225 non-null float64\n", + " 17 H3K18ac1K23ac1 225 non-null float64\n", + " 18 H3K18ac0K23ub1 225 non-null float64\n", + " 19 H3K27me0K36me0 225 non-null float64\n", + " 20 H3K27me0K36me1 225 non-null float64\n", + " 21 H3K27me0K36me2 225 non-null float64\n", + " 22 H3K27me0K36me3 225 non-null float64\n", + " 23 H3K27me1K36me0 225 non-null float64\n", + " 24 H3K27me1K36me1 225 non-null float64\n", + " 25 H3K27me1K36me2 225 non-null float64\n", + " 26 H3K27me1K36me3 225 non-null float64\n", + " 27 H3K27me2K36me0 225 non-null float64\n", + " 28 H3K27me2K36me1 225 non-null float64\n", + " 29 H3K27me2K36me2 225 non-null float64\n", + " 30 H3K27me3K36me0 225 non-null float64\n", + " 31 H3K27me3K36me1 225 non-null float64\n", + " 32 H3K27ac1K36me0 225 non-null float64\n", + " 33 H3K27ac1K36me1 225 non-null float64\n", + " 34 H3K27ac1K36me2 225 non-null float64\n", + " 35 H3K27ac1K36me3 225 non-null float64\n", + " 36 H3.3K27me0K36me0 225 non-null float64\n", + " 37 H3K56me0 225 non-null float64\n", + " 38 H3K56me1 225 non-null float64\n", + " 39 H3K79me0 225 non-null float64\n", + " 40 H3K79me1 225 non-null float64\n", + " 41 H3K79me2 225 non-null float64\n", + "dtypes: float64(42)\n", + "memory usage: 75.6+ KB\n" + ] + } + ], + "source": [ + "corr2.info()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 126, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Index: 225 entries, 2-aminoadipate to C58:6 TAG\n", + "Data columns (total 42 columns):\n", + " # Column Non-Null Count Dtype \n", + "--- ------ -------------- ----- \n", + " 0 H3K4me0 225 non-null float64\n", + " 1 H3K4me1 225 non-null float64\n", + " 2 H3K4me2 225 non-null float64\n", + " 3 H3K4ac1 225 non-null float64\n", + " 4 H3K9me0K14ac0 225 non-null float64\n", + " 5 H3K9me1K14ac0 225 non-null float64\n", + " 6 H3K9me2K14ac0 225 non-null float64\n", + " 7 H3K9me3K14ac0 225 non-null float64\n", + " 8 H3K9ac1K14ac0 225 non-null float64\n", + " 9 H3K9me0K14ac1 225 non-null float64\n", + " 10 H3K9me1K14ac1 225 non-null float64\n", + " 11 H3K9me2K14ac1 225 non-null float64\n", + " 12 H3K9me3K14ac1 225 non-null float64\n", + " 13 H3K9ac1K14ac1 225 non-null float64\n", + " 14 H3K18ac0K23ac0 225 non-null float64\n", + " 15 H3K18ac1K23ac0 225 non-null float64\n", + " 16 H3K18ac0K23ac1 225 non-null float64\n", + " 17 H3K18ac1K23ac1 225 non-null float64\n", + " 18 H3K18ac0K23ub1 225 non-null float64\n", + " 19 H3K27me0K36me0 225 non-null float64\n", + " 20 H3K27me0K36me1 225 non-null float64\n", + " 21 H3K27me0K36me2 225 non-null float64\n", + " 22 H3K27me0K36me3 225 non-null float64\n", + " 23 H3K27me1K36me0 225 non-null float64\n", + " 24 H3K27me1K36me1 225 non-null float64\n", + " 25 H3K27me1K36me2 225 non-null float64\n", + " 26 H3K27me1K36me3 225 non-null float64\n", + " 27 H3K27me2K36me0 225 non-null float64\n", + " 28 H3K27me2K36me1 225 non-null float64\n", + " 29 H3K27me2K36me2 225 non-null float64\n", + " 30 H3K27me3K36me0 225 non-null float64\n", + " 31 H3K27me3K36me1 225 non-null float64\n", + " 32 H3K27ac1K36me0 225 non-null float64\n", + " 33 H3K27ac1K36me1 225 non-null float64\n", + " 34 H3K27ac1K36me2 225 non-null float64\n", + " 35 H3K27ac1K36me3 225 non-null float64\n", + " 36 H3.3K27me0K36me0 225 non-null float64\n", + " 37 H3K56me0 225 non-null float64\n", + " 38 H3K56me1 225 non-null float64\n", + " 39 H3K79me0 225 non-null float64\n", + " 40 H3K79me1 225 non-null float64\n", + " 41 H3K79me2 225 non-null float64\n", + "dtypes: float64(42)\n", + "memory usage: 75.6+ KB\n" + ] + } + ], + "source": [ + "corr.info()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.3" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} From 4cc953d3e5c8fae38822c39969124a95e29ea553 Mon Sep 17 00:00:00 2001 From: ScottCampit Date: Mon, 28 Sep 2020 17:19:20 -0400 Subject: [PATCH 02/18] Scott's edits to the correlation notebook, now renamed as MET2GCP_CORR.ipynb --- ...ion code.ipynb copy => MET2GCP_CORR.ipynb} | 124 ++++++++++++++++-- 1 file changed, 112 insertions(+), 12 deletions(-) rename src/python/EDA/{Correlation code.ipynb copy => MET2GCP_CORR.ipynb} (95%) diff --git a/src/python/EDA/Correlation code.ipynb copy b/src/python/EDA/MET2GCP_CORR.ipynb similarity index 95% rename from src/python/EDA/Correlation code.ipynb copy rename to src/python/EDA/MET2GCP_CORR.ipynb index e3a834e..9fb17ca 100644 --- a/src/python/EDA/Correlation code.ipynb copy +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -1,5 +1,34 @@ { "cells": [ + { + "cell_type": "markdown", + "metadata": { + "ExecuteTime": { + "end_time": "2020-09-28T21:11:08.781758Z", + "start_time": "2020-09-28T21:11:08.778280Z" + } + }, + "source": [ + "# Chromatin Profile and Metabolomics Correlation\n", + "**Author**: Rachael Jin" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Summary\n", + "This notebook computes the Pearson correlation coefficient and p-value between each histone marker and metabolite pair for 800+ cancer cell lines." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Import data\n", + "First, we'll read in the metabolomics and chromatin profile data, which are saved as Excel workbooks." + ] + }, { "cell_type": "code", "execution_count": 72, @@ -290,7 +319,6 @@ } ], "source": [ - "\n", "metabolites = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", "print('\\n\\nmd after deleting column\\n--------------')\n", "print(metabolites)" @@ -515,6 +543,14 @@ "hm.head()\n" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Merge datasets based on unique cancer cell line name\n", + "Next, we'll concatenate the two dataframes and match based on cancer cell lines." + ] + }, { "cell_type": "code", "execution_count": 77, @@ -729,7 +765,7 @@ ], "source": [ "result = metabolites.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", - "result.head()\n" + "result.head()" ] }, { @@ -816,6 +852,14 @@ "result.info()" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Separate dataframes \n", + "Now that the data is matched by cell lines, we can separate the dataframes again." + ] + }, { "cell_type": "code", "execution_count": 87, @@ -1252,6 +1296,14 @@ "right.head()" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Compute pearson correlation coefficient and pvalue\n", + "Finally, we'll compute the correlation coefficients between metabolites and histone markers. Note that we're also computing metabolite-metabolite and histone-histone correlations. While those are interesting as well, we'll ignore those for downstream analyses.\n" + ] + }, { "cell_type": "code", "execution_count": 107, @@ -1537,17 +1589,65 @@ "language": "python", "name": "python3" }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 + "latex_envs": { + "LaTeX_envs_menu_present": true, + "autoclose": false, + "autocomplete": true, + "bibliofile": "biblio.bib", + "cite_by": "apalike", + "current_citInitial": 1, + "eqLabelWithNumbers": true, + "eqNumInitial": 1, + "hotkeys": { + "equation": "Ctrl-E", + "itemize": "Ctrl-I" }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.3" + "labels_anchors": false, + "latex_user_defs": false, + "report_style_numbering": false, + "user_envs_cfg": false + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": {}, + "toc_section_display": true, + "toc_window_display": false + }, + "varInspector": { + "cols": { + "lenName": 16, + "lenType": 16, + "lenVar": 40 + }, + "kernels_config": { + "python": { + "delete_cmd_postfix": "", + "delete_cmd_prefix": "del ", + "library": "var_list.py", + "varRefreshCmd": "print(var_dic_list())" + }, + "r": { + "delete_cmd_postfix": ") ", + "delete_cmd_prefix": "rm(", + "library": "var_list.r", + "varRefreshCmd": "cat(var_dic_list()) " + } + }, + "types_to_exclude": [ + "module", + "function", + "builtin_function_or_method", + "instance", + "_Feature" + ], + "window_display": false } }, "nbformat": 4, From 344df4d8862c7349476e1364b76557a29a0e517f Mon Sep 17 00:00:00 2001 From: narnij Date: Sat, 3 Oct 2020 20:23:34 -0400 Subject: [PATCH 03/18] add pvalues --- src/python/EDA/metabolite_hm_corr_p.ipynb | 2402 +++++++++++++++++++++ 1 file changed, 2402 insertions(+) create mode 100644 src/python/EDA/metabolite_hm_corr_p.ipynb diff --git a/src/python/EDA/metabolite_hm_corr_p.ipynb b/src/python/EDA/metabolite_hm_corr_p.ipynb new file mode 100644 index 0000000..b25351c --- /dev/null +++ b/src/python/EDA/metabolite_hm_corr_p.ipynb @@ -0,0 +1,2402 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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CCLTissueMediumCulture2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenine...C56:8 TAGC56:7 TAGC56:6 TAGC56:5 TAGC56:4 TAGC56:3 TAGC56:2 TAGC58:8 TAGC58:7 TAGC58:6 TAG
0DMS53LUNGWaymouthAdherent6.1127276.0341985.8968966.0005325.5136185.868529...6.0702396.1334336.0910896.2577116.3727326.2025115.9395766.3098216.1159745.999436
1SW1116LARGE INTESTINEL15Adherent5.5774135.7270455.1114686.0732505.8024945.824473...6.2486536.6335756.3780526.3410436.3609456.3335406.1372717.0658586.8321746.363064
2NCIH1694LUNGDMEM-F12 wGlnSuspension5.8863985.5748815.5412595.8483755.6650265.875548...5.9428875.9469885.8379805.9133506.1375305.8075465.7041495.8811935.7852085.504225
3P3HR1HAEMATOPOIETIC AND LYMPHOID TISSUERPMIEmpty5.7700306.0992296.2332595.5434955.7677596.155905...6.5169226.1137916.2821136.2486676.1094806.0435705.8468026.4294025.7798156.241530
4HUT78HAEMATOPOIETIC AND LYMPHOID TISSUERPMIEmpty5.4806835.4697426.5093976.2510055.1905785.897085...6.1619816.7779326.6763906.6956596.7510296.3850566.6826126.7578996.7285706.879260
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5 rows × 229 columns

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" + ], + "text/plain": [ + " CCL Tissue Medium Culture \\\n", + "0 DMS53 LUNG Waymouth Adherent \n", + "1 SW1116 LARGE INTESTINE L15 Adherent \n", + "2 NCIH1694 LUNG DMEM-F12 wGln Suspension \n", + "3 P3HR1 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", + "4 HUT78 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", + "\n", + " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate 4-pyridoxate \\\n", + "0 6.112727 6.034198 5.896896 6.000532 \n", + "1 5.577413 5.727045 5.111468 6.073250 \n", + "2 5.886398 5.574881 5.541259 5.848375 \n", + "3 5.770030 6.099229 6.233259 5.543495 \n", + "4 5.480683 5.469742 6.509397 6.251005 \n", + "\n", + " Aconitate Adenine ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG \\\n", + "0 5.513618 5.868529 ... 6.070239 6.133433 6.091089 6.257711 \n", + "1 5.802494 5.824473 ... 6.248653 6.633575 6.378052 6.341043 \n", + "2 5.665026 5.875548 ... 5.942887 5.946988 5.837980 5.913350 \n", + "3 5.767759 6.155905 ... 6.516922 6.113791 6.282113 6.248667 \n", + "4 5.190578 5.897085 ... 6.161981 6.777932 6.676390 6.695659 \n", + "\n", + " C56:4 TAG C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "0 6.372732 6.202511 5.939576 6.309821 6.115974 5.999436 \n", + "1 6.360945 6.333540 6.137271 7.065858 6.832174 6.363064 \n", + "2 6.137530 5.807546 5.704149 5.881193 5.785208 5.504225 \n", + "3 6.109480 6.043570 5.846802 6.429402 5.779815 6.241530 \n", + "4 6.751029 6.385056 6.682612 6.757899 6.728570 6.879260 \n", + "\n", + "[5 rows x 229 columns]" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "import pandas as pd\n", + "import numpy as np\n", + "import scipy.stats\n", + "from scipy.stats import kendalltau, pearsonr, spearmanr\n", + "from scipy import stats\n", + "md = pd.read_excel(io='CCLE metabolomics dataset.xlsx',sheet_name=\"All\")\n", + "md.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "\n", + "md after deleting column\n", + "--------------\n", + " CCL 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "0 DMS53 6.112727 6.034198 5.896896 \n", + "1 SW1116 5.577413 5.727045 5.111468 \n", + "2 NCIH1694 5.886398 5.574881 5.541259 \n", + "3 P3HR1 5.770030 6.099229 6.233259 \n", + "4 HUT78 5.480683 5.469742 6.509397 \n", + ".. ... ... ... ... \n", + "917 SF268 5.977636 6.026483 6.480536 \n", + "918 SF539 5.957233 6.090834 5.323475 \n", + "919 SNB75 5.967707 5.931487 5.620542 \n", + "920 HOP92 5.962415 5.992640 6.296222 \n", + "921 MUTZ3 6.332344 5.812531 5.446330 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", + "0 6.000532 5.513618 5.868529 5.977177 5.693074 \n", + "1 6.073250 5.802494 5.824473 5.888821 5.768379 \n", + "2 5.848375 5.665026 5.875548 5.894904 5.839640 \n", + "3 5.543495 5.767759 6.155905 6.111148 5.949481 \n", + "4 6.251005 5.190578 5.897085 6.148333 5.607481 \n", + ".. ... ... ... ... ... \n", + "917 6.112056 5.878324 5.732508 5.981183 6.459139 \n", + "918 6.145795 5.741201 5.605435 6.184192 6.004195 \n", + "919 5.955261 5.935244 5.384674 5.955886 6.239657 \n", + "920 5.916386 6.043984 5.883976 5.954731 6.181054 \n", + "921 6.469052 5.501232 6.469954 6.136017 5.479015 \n", + "\n", + " AMP ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG C56:4 TAG \\\n", + "0 5.923737 ... 6.070239 6.133433 6.091089 6.257711 6.372732 \n", + "1 5.760784 ... 6.248653 6.633575 6.378052 6.341043 6.360945 \n", + "2 5.742613 ... 5.942887 5.946988 5.837980 5.913350 6.137530 \n", + "3 6.342703 ... 6.516922 6.113791 6.282113 6.248667 6.109480 \n", + "4 5.871600 ... 6.161981 6.777932 6.676390 6.695659 6.751029 \n", + ".. ... ... ... ... ... ... ... \n", + "917 5.642855 ... 5.547818 5.703861 5.581725 5.506887 5.362247 \n", + "918 5.663866 ... 5.713210 5.651439 5.720680 5.387960 5.275798 \n", + "919 5.527619 ... 5.605403 5.317500 5.630315 5.433324 5.330957 \n", + "920 5.820966 ... 5.949798 6.249271 6.248746 6.130000 5.873297 \n", + "921 5.694210 ... 6.588558 6.548211 6.667652 6.868391 6.598519 \n", + "\n", + " C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "0 6.202511 5.939576 6.309821 6.115974 5.999436 \n", + "1 6.333540 6.137271 7.065858 6.832174 6.363064 \n", + "2 5.807546 5.704149 5.881193 5.785208 5.504225 \n", + "3 6.043570 5.846802 6.429402 5.779815 6.241530 \n", + "4 6.385056 6.682612 6.757899 6.728570 6.879260 \n", + ".. ... ... ... ... ... \n", + "917 5.322091 5.556126 5.544802 4.897559 5.506999 \n", + "918 5.289684 5.494241 5.533795 5.139488 5.452544 \n", + "919 5.481404 5.570553 5.146598 5.010639 5.114385 \n", + "920 5.826041 5.997694 6.411166 6.105394 6.387275 \n", + "921 5.956474 6.022471 6.862916 7.045115 6.841075 \n", + "\n", + "[922 rows x 226 columns]\n" + ] + } + ], + "source": [ + "\n", + "metabolites = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", + "print('\\n\\nmd after deleting column\\n--------------')\n", + "print(metabolites)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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Cell LineH3K4me0H3K4me1H3K4me2H3K4ac1H3K9me0K14ac0H3K9me1K14ac0H3K9me2K14ac0H3K9me3K14ac0H3K9ac1K14ac0...H3K27ac1K36me0H3K27ac1K36me1H3K27ac1K36me2H3K27ac1K36me3H3.3K27me0K36me0H3K56me0H3K56me1H3K79me0H3K79me1H3K79me2
0DMS530.116020-0.153144-0.348607-1.417128-1.281177-0.719707-0.208080-0.033416-0.967821...0.3961781.2619630.492776-0.211349-0.554973-0.222912-0.310910-0.2726550.2714690.469647
1SW1116-0.0586240.2195920.110946-0.1702820.3346300.4973030.307907-0.4666860.062518...-1.198709-1.394997-1.123119-1.501911-0.180229-0.075173NaN0.0510180.0990320.169761
2NCIH16940.4809090.2984400.0737770.413953-0.4795430.1332800.053279-0.220467-0.427160...0.055683-0.6592940.114288-1.2890120.2803960.117564NaN0.1859840.191760-0.437561
3P3HR1-0.079957-0.617656-0.5667020.0799320.3731400.1596820.060946-0.1811120.208328...1.0983030.3818840.2582820.7513230.031194-0.1993160.0379290.003978-0.225147-0.061445
4HUT78-0.059965-0.063483-0.2679800.3574220.0756510.0478300.115243-0.498239-0.059567...-0.1852370.2394210.358072-0.176527-0.3511880.037021NaN0.045495-0.153684-0.106306
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5 rows × 43 columns

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" + ], + "text/plain": [ + " Cell Line H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 \\\n", + "0 DMS53 0.116020 -0.153144 -0.348607 -1.417128 -1.281177 \n", + "1 SW1116 -0.058624 0.219592 0.110946 -0.170282 0.334630 \n", + "2 NCIH1694 0.480909 0.298440 0.073777 0.413953 -0.479543 \n", + "3 P3HR1 -0.079957 -0.617656 -0.566702 0.079932 0.373140 \n", + "4 HUT78 -0.059965 -0.063483 -0.267980 0.357422 0.075651 \n", + "\n", + " H3K9me1K14ac0 H3K9me2K14ac0 H3K9me3K14ac0 H3K9ac1K14ac0 ... \\\n", + "0 -0.719707 -0.208080 -0.033416 -0.967821 ... \n", + "1 0.497303 0.307907 -0.466686 0.062518 ... \n", + "2 0.133280 0.053279 -0.220467 -0.427160 ... \n", + "3 0.159682 0.060946 -0.181112 0.208328 ... \n", + "4 0.047830 0.115243 -0.498239 -0.059567 ... \n", + "\n", + " H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "0 0.396178 1.261963 0.492776 -0.211349 \n", + "1 -1.198709 -1.394997 -1.123119 -1.501911 \n", + "2 0.055683 -0.659294 0.114288 -1.289012 \n", + "3 1.098303 0.381884 0.258282 0.751323 \n", + "4 -0.185237 0.239421 0.358072 -0.176527 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", + "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", + "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", + "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", + "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", + "\n", + "[5 rows x 43 columns]" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "hm = pd.read_csv('GCP_proteomics_remapped.csv')\n", + "hm.head()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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CCL2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenineAdipateAlpha-ketoglutarateAMP...H3K27ac1K36me0H3K27ac1K36me1H3K27ac1K36me2H3K27ac1K36me3H3.3K27me0K36me0H3K56me0H3K56me1H3K79me0H3K79me1H3K79me2
0DMS536.1127276.0341985.8968966.0005325.5136185.8685295.9771775.6930745.923737...0.3961781.2619630.492776-0.211349-0.554973-0.222912-0.310910-0.2726550.2714690.469647
1SW11165.5774135.7270455.1114686.0732505.8024945.8244735.8888215.7683795.760784...-1.198709-1.394997-1.123119-1.501911-0.180229-0.075173NaN0.0510180.0990320.169761
2NCIH16945.8863985.5748815.5412595.8483755.6650265.8755485.8949045.8396405.742613...0.055683-0.6592940.114288-1.2890120.2803960.117564NaN0.1859840.191760-0.437561
3P3HR15.7700306.0992296.2332595.5434955.7677596.1559056.1111485.9494816.342703...1.0983030.3818840.2582820.7513230.031194-0.1993160.0379290.003978-0.225147-0.061445
4HUT785.4806835.4697426.5093976.2510055.1905785.8970856.1483335.6074815.871600...-0.1852370.2394210.358072-0.176527-0.3511880.037021NaN0.045495-0.153684-0.106306
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5 rows × 269 columns

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" + ], + "text/plain": [ + " CCL 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "0 DMS53 6.112727 6.034198 5.896896 \n", + "1 SW1116 5.577413 5.727045 5.111468 \n", + "2 NCIH1694 5.886398 5.574881 5.541259 \n", + "3 P3HR1 5.770030 6.099229 6.233259 \n", + "4 HUT78 5.480683 5.469742 6.509397 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate AMP \\\n", + "0 6.000532 5.513618 5.868529 5.977177 5.693074 5.923737 \n", + "1 6.073250 5.802494 5.824473 5.888821 5.768379 5.760784 \n", + "2 5.848375 5.665026 5.875548 5.894904 5.839640 5.742613 \n", + "3 5.543495 5.767759 6.155905 6.111148 5.949481 6.342703 \n", + "4 6.251005 5.190578 5.897085 6.148333 5.607481 5.871600 \n", + "\n", + " ... H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "0 ... 0.396178 1.261963 0.492776 -0.211349 \n", + "1 ... -1.198709 -1.394997 -1.123119 -1.501911 \n", + "2 ... 0.055683 -0.659294 0.114288 -1.289012 \n", + "3 ... 1.098303 0.381884 0.258282 0.751323 \n", + "4 ... -0.185237 0.239421 0.358072 -0.176527 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", + "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", + "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", + "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", + "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", + "\n", + "[5 rows x 269 columns]" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "result = metabolites.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", + "result.head()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "RangeIndex: 922 entries, 0 to 921\n", + "Columns: 226 entries, CCL to C58:6 TAG\n", + "dtypes: float64(225), object(1)\n", + "memory usage: 1.6+ MB\n", + "\n", + "\n", + "\n", + "RangeIndex: 866 entries, 0 to 865\n", + "Data columns (total 43 columns):\n", + " # Column Non-Null Count Dtype \n", + "--- ------ -------------- ----- \n", + " 0 Cell Line 866 non-null object \n", + " 1 H3K4me0 865 non-null float64\n", + " 2 H3K4me1 866 non-null float64\n", + " 3 H3K4me2 865 non-null float64\n", + " 4 H3K4ac1 790 non-null float64\n", + " 5 H3K9me0K14ac0 866 non-null float64\n", + " 6 H3K9me1K14ac0 866 non-null float64\n", + " 7 H3K9me2K14ac0 865 non-null float64\n", + " 8 H3K9me3K14ac0 864 non-null float64\n", + " 9 H3K9ac1K14ac0 865 non-null float64\n", + " 10 H3K9me0K14ac1 866 non-null float64\n", + " 11 H3K9me1K14ac1 866 non-null float64\n", + " 12 H3K9me2K14ac1 865 non-null float64\n", + " 13 H3K9me3K14ac1 866 non-null float64\n", + " 14 H3K9ac1K14ac1 866 non-null float64\n", + " 15 H3K18ac0K23ac0 865 non-null float64\n", + " 16 H3K18ac1K23ac0 866 non-null float64\n", + " 17 H3K18ac0K23ac1 866 non-null float64\n", + " 18 H3K18ac1K23ac1 866 non-null float64\n", + " 19 H3K18ac0K23ub1 538 non-null float64\n", + " 20 H3K27me0K36me0 866 non-null float64\n", + " 21 H3K27me0K36me1 865 non-null float64\n", + " 22 H3K27me0K36me2 865 non-null float64\n", + " 23 H3K27me0K36me3 865 non-null float64\n", + " 24 H3K27me1K36me0 865 non-null float64\n", + " 25 H3K27me1K36me1 865 non-null float64\n", + " 26 H3K27me1K36me2 866 non-null float64\n", + " 27 H3K27me1K36me3 866 non-null float64\n", + " 28 H3K27me2K36me0 865 non-null float64\n", + " 29 H3K27me2K36me1 865 non-null float64\n", + " 30 H3K27me2K36me2 866 non-null float64\n", + " 31 H3K27me3K36me0 865 non-null float64\n", + " 32 H3K27me3K36me1 865 non-null float64\n", + " 33 H3K27ac1K36me0 858 non-null float64\n", + " 34 H3K27ac1K36me1 825 non-null float64\n", + " 35 H3K27ac1K36me2 855 non-null float64\n", + " 36 H3K27ac1K36me3 861 non-null float64\n", + " 37 H3.3K27me0K36me0 865 non-null float64\n", + " 38 H3K56me0 866 non-null float64\n", + " 39 H3K56me1 531 non-null float64\n", + " 40 H3K79me0 866 non-null float64\n", + " 41 H3K79me1 861 non-null float64\n", + " 42 H3K79me2 860 non-null float64\n", + "dtypes: float64(42), object(1)\n", + "memory usage: 291.0+ KB\n", + "\n", + "\n", + "\n", + "Int64Index: 863 entries, 0 to 862\n", + "Columns: 269 entries, CCL to H3K79me2\n", + "dtypes: float64(267), object(2)\n", + "memory usage: 1.8+ MB\n" + ] + } + ], + "source": [ + "metabolites.info()\n", + "print('\\n')\n", + "hm.info()\n", + "print('\\n')\n", + "result.info()" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Int64Index: 863 entries, 0 to 862\n", + "Columns: 225 entries, 2-aminoadipate to C58:6 TAG\n", + "dtypes: float64(225)\n", + "memory usage: 1.5 MB\n" + ] + } + ], + "source": [ + "left = result.iloc[:,1:226]\n", + "\n", + "left.info()" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "data": { + "text/html": [ + "
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2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenineAdipateAlpha-ketoglutarateAMPCitrate...C56:8 TAGC56:7 TAGC56:6 TAGC56:5 TAGC56:4 TAGC56:3 TAGC56:2 TAGC58:8 TAGC58:7 TAGC58:6 TAG
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42 rows × 225 columns

\n", + "
" + ], + "text/plain": [ + " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "H3K4me0 NaN NaN NaN \n", + "H3K4me1 NaN NaN NaN \n", + "H3K4me2 NaN NaN 0.0012 \n", + "H3K4ac1 NaN NaN 0.0002 \n", + "H3K9me0K14ac0 NaN NaN NaN \n", + "H3K9me1K14ac0 NaN NaN 0.0437 \n", + "H3K9me2K14ac0 NaN NaN NaN \n", + "H3K9me3K14ac0 NaN 0.0027 NaN \n", + "H3K9ac1K14ac0 0.0391 NaN NaN \n", + "H3K9me0K14ac1 NaN NaN 0.0077 \n", + "H3K9me1K14ac1 NaN NaN 0.0017 \n", + "H3K9me2K14ac1 NaN NaN 0.002 \n", + "H3K9me3K14ac1 NaN NaN 0.0127 \n", + "H3K9ac1K14ac1 NaN NaN NaN \n", + "H3K18ac0K23ac0 NaN NaN NaN \n", + "H3K18ac1K23ac0 NaN NaN NaN \n", + "H3K18ac0K23ac1 NaN NaN 0.0003 \n", + "H3K18ac1K23ac1 NaN NaN 0.0032 \n", + "H3K18ac0K23ub1 NaN NaN NaN \n", + "H3K27me0K36me0 NaN NaN NaN \n", + "H3K27me0K36me1 NaN NaN NaN \n", + "H3K27me0K36me2 NaN NaN 0.0018 \n", + "H3K27me0K36me3 NaN NaN NaN \n", + "H3K27me1K36me0 NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN NaN \n", + "H3K27me1K36me2 NaN NaN NaN \n", + "H3K27me1K36me3 NaN NaN 0.03 \n", + "H3K27me2K36me0 NaN NaN NaN \n", + "H3K27me2K36me1 NaN NaN NaN \n", + "H3K27me2K36me2 NaN NaN NaN \n", + "H3K27me3K36me0 NaN NaN NaN \n", + "H3K27me3K36me1 NaN NaN NaN \n", + "H3K27ac1K36me0 NaN 0.0465 NaN \n", + "H3K27ac1K36me1 NaN 0.0107 NaN \n", + "H3K27ac1K36me2 NaN 0.0061 NaN \n", + "H3K27ac1K36me3 NaN NaN 0.0132 \n", + "H3.3K27me0K36me0 NaN NaN 0.0031 \n", + "H3K56me0 NaN NaN NaN \n", + "H3K56me1 NaN NaN 0.0293 \n", + "H3K79me0 NaN NaN NaN \n", + "H3K79me1 NaN NaN 0.0434 \n", + "H3K79me2 NaN NaN 0.032 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", + "H3K4me0 NaN NaN NaN NaN NaN \n", + "H3K4me1 NaN 0.0135 NaN NaN 0.01 \n", + "H3K4me2 NaN NaN NaN NaN NaN \n", + "H3K4ac1 NaN NaN NaN 0.0342 NaN \n", + "H3K9me0K14ac0 NaN 0.0153 0.0193 NaN NaN \n", + "H3K9me1K14ac0 NaN NaN 0.0076 NaN NaN \n", + "H3K9me2K14ac0 NaN NaN NaN NaN NaN \n", + "H3K9me3K14ac0 NaN 0.0102 0.0172 0.0372 NaN \n", + "H3K9ac1K14ac0 NaN 0.0016 0.0005 NaN NaN \n", + "H3K9me0K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9me1K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9me2K14ac1 NaN NaN 0.0456 NaN NaN \n", + "H3K9me3K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9ac1K14ac1 NaN 0.0335 NaN NaN NaN \n", + "H3K18ac0K23ac0 NaN NaN 0.034 NaN NaN \n", + "H3K18ac1K23ac0 NaN NaN NaN NaN 0.0239 \n", + "H3K18ac0K23ac1 NaN NaN NaN NaN NaN \n", + "H3K18ac1K23ac1 NaN NaN NaN NaN NaN \n", + "H3K18ac0K23ub1 NaN 0.0075 NaN 0.016 NaN \n", + "H3K27me0K36me0 NaN NaN NaN 0.0368 NaN \n", + "H3K27me0K36me1 NaN NaN NaN NaN NaN \n", + "H3K27me0K36me2 NaN NaN 0.0021 NaN NaN \n", + "H3K27me0K36me3 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me2 NaN NaN NaN NaN 0.0419 \n", + "H3K27me1K36me3 NaN 0.0484 NaN NaN NaN \n", + "H3K27me2K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me2K36me1 NaN NaN 0.0042 NaN NaN \n", + "H3K27me2K36me2 NaN NaN NaN 0.0154 NaN \n", + "H3K27me3K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me3K36me1 NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me0 NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me1 NaN NaN NaN NaN 0.0415 \n", + "H3K27ac1K36me2 NaN NaN NaN NaN 0.0064 \n", + "H3K27ac1K36me3 NaN NaN NaN NaN NaN \n", + "H3.3K27me0K36me0 NaN NaN NaN 0.0007 NaN \n", + "H3K56me0 NaN NaN NaN NaN NaN \n", + "H3K56me1 NaN NaN NaN NaN NaN \n", + "H3K79me0 NaN NaN NaN NaN NaN \n", + "H3K79me1 NaN NaN NaN NaN NaN \n", + "H3K79me2 NaN NaN 0.0313 NaN 0.0352 \n", + "\n", + " AMP Citrate ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG \\\n", + "H3K4me0 NaN NaN ... NaN 0.0051 0.0017 0.0014 \n", + "H3K4me1 0.0289 NaN ... 0.0009 0.0004 0.0004 0.0008 \n", + "H3K4me2 NaN NaN ... NaN NaN NaN NaN \n", + "H3K4ac1 NaN NaN ... NaN NaN NaN NaN \n", + "H3K9me0K14ac0 NaN NaN ... NaN NaN NaN NaN \n", + "H3K9me1K14ac0 0.0006 NaN ... NaN NaN NaN NaN \n", + "H3K9me2K14ac0 0.0008 NaN ... NaN NaN NaN NaN \n", + "H3K9me3K14ac0 0 NaN ... 0.0025 0.0384 0.0064 0.0012 \n", + "H3K9ac1K14ac0 NaN 0.0173 ... 0.0001 0.0004 0.0002 0.0004 \n", + "H3K9me0K14ac1 0.0006 NaN ... NaN NaN NaN NaN \n", + "H3K9me1K14ac1 0.0002 NaN ... NaN NaN NaN NaN \n", + "H3K9me2K14ac1 0.0011 NaN ... NaN NaN NaN NaN \n", + "H3K9me3K14ac1 0.0121 NaN ... NaN NaN NaN NaN \n", + "H3K9ac1K14ac1 NaN 0.029 ... 0.001 0.0013 0.0003 0.0012 \n", + "H3K18ac0K23ac0 0 NaN ... NaN NaN NaN 0.0343 \n", + "H3K18ac1K23ac0 NaN NaN ... 0.0042 0.0109 0.0012 0.0049 \n", + "H3K18ac0K23ac1 0.0001 NaN ... NaN NaN NaN NaN \n", + "H3K18ac1K23ac1 NaN NaN ... 0.012 0.0143 0.0024 0.0219 \n", + "H3K18ac0K23ub1 NaN 0.0175 ... NaN 0.0289 0.0263 NaN \n", + "H3K27me0K36me0 0.035 NaN ... NaN NaN NaN NaN \n", + "H3K27me0K36me1 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27me0K36me2 0.0222 NaN ... 0.0306 0.0122 0.0016 0.0008 \n", + "H3K27me0K36me3 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27me1K36me0 0.0043 NaN ... NaN NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27me1K36me2 NaN NaN ... 0.0025 0.0294 0.0011 0.0039 \n", + "H3K27me1K36me3 0.0012 0.0177 ... 0.0086 0.0004 0.0008 0.0002 \n", + "H3K27me2K36me0 0.0409 NaN ... NaN NaN NaN NaN \n", + "H3K27me2K36me1 NaN 0.0078 ... 0.0308 0.0055 0.0044 0.0007 \n", + "H3K27me2K36me2 NaN NaN ... NaN 0.0072 0.0147 0.0022 \n", + "H3K27me3K36me0 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27me3K36me1 NaN NaN ... NaN NaN NaN 0.0272 \n", + "H3K27ac1K36me0 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27ac1K36me1 NaN NaN ... NaN NaN NaN NaN \n", + "H3K27ac1K36me2 NaN NaN ... 0.0209 NaN 0.0166 NaN \n", + "H3K27ac1K36me3 NaN NaN ... NaN NaN NaN NaN \n", + "H3.3K27me0K36me0 0 NaN ... NaN NaN NaN NaN \n", + "H3K56me0 NaN NaN ... NaN NaN NaN NaN \n", + "H3K56me1 NaN NaN ... NaN NaN NaN NaN \n", + "H3K79me0 NaN NaN ... NaN NaN NaN NaN \n", + "H3K79me1 0.0415 NaN ... NaN NaN NaN NaN \n", + "H3K79me2 0.0082 NaN ... NaN NaN NaN NaN \n", + "\n", + " C56:4 TAG C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "H3K4me0 0.0015 0.0155 0.0132 0.0494 0.017 0.0085 \n", + "H3K4me1 0.0027 0.0056 0.0008 0.001 0.0031 0.0004 \n", + "H3K4me2 NaN NaN NaN NaN NaN NaN \n", + "H3K4ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K9me0K14ac0 0.0165 0.0305 NaN NaN NaN NaN \n", + "H3K9me1K14ac0 NaN NaN NaN NaN NaN NaN \n", + "H3K9me2K14ac0 NaN NaN NaN NaN NaN NaN \n", + "H3K9me3K14ac0 0.0001 0.002 0.0015 NaN NaN 0.0068 \n", + "H3K9ac1K14ac0 0.0446 NaN NaN 0.0018 0.0026 0.0003 \n", + "H3K9me0K14ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K9me1K14ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K9me2K14ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K9me3K14ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K9ac1K14ac1 NaN NaN NaN 0.0004 0.0005 0.0006 \n", + "H3K18ac0K23ac0 0.0109 NaN NaN NaN NaN NaN \n", + "H3K18ac1K23ac0 0.0205 NaN 0.0164 0.0137 0.0068 0.0054 \n", + "H3K18ac0K23ac1 NaN NaN NaN NaN NaN NaN \n", + "H3K18ac1K23ac1 NaN NaN NaN 0.0082 0.0104 0.0181 \n", + "H3K18ac0K23ub1 NaN NaN NaN 0.0158 0.0215 NaN \n", + "H3K27me0K36me0 NaN NaN NaN 0.0493 NaN NaN \n", + "H3K27me0K36me1 NaN NaN NaN NaN NaN NaN \n", + "H3K27me0K36me2 0.0013 NaN NaN 0.003 0.008 0.0056 \n", + "H3K27me0K36me3 NaN NaN NaN NaN NaN NaN \n", + "H3K27me1K36me0 NaN NaN NaN NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN NaN NaN NaN NaN \n", + "H3K27me1K36me2 0.0116 0.0093 0.0109 0.0176 0.0264 0.0031 \n", + "H3K27me1K36me3 0 0.0005 0.0009 0.0022 0.0038 0.0005 \n", + "H3K27me2K36me0 NaN NaN NaN NaN NaN NaN \n", + "H3K27me2K36me1 0.0015 NaN NaN 0.0124 0.0365 0.0125 \n", + "H3K27me2K36me2 0.0015 0.0248 0.0156 0.0029 0.0161 0.0037 \n", + "H3K27me3K36me0 NaN NaN NaN NaN NaN NaN \n", + "H3K27me3K36me1 0.0202 NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me0 NaN NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me1 NaN NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me2 NaN NaN NaN 0.0473 0.0453 0.032 \n", + "H3K27ac1K36me3 NaN NaN NaN NaN NaN NaN \n", + "H3.3K27me0K36me0 NaN NaN 0.0232 NaN NaN NaN \n", + "H3K56me0 NaN NaN NaN NaN NaN NaN \n", + "H3K56me1 NaN NaN NaN 0.0385 0.0205 NaN \n", + "H3K79me0 NaN NaN NaN NaN NaN NaN \n", + "H3K79me1 NaN NaN NaN NaN NaN NaN \n", + "H3K79me2 NaN NaN NaN NaN NaN NaN \n", + "\n", + "[42 rows x 225 columns]" + ] + }, + "execution_count": 48, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "def calculate_pvalues(df,left,right):\n", + " df = df.dropna()._get_numeric_data()\n", + " dfcols = pd.DataFrame(columns=df.columns)\n", + " df1 = left.dropna()._get_numeric_data()\n", + " df2 = right.dropna()._get_numeric_data()\n", + " df1cols = pd.DataFrame(columns=df1.columns)\n", + " df2cols = pd.DataFrame(columns=df2.columns)\n", + " pvalues = dfcols.transpose().join(dfcols, how='outer')\n", + " newpvalues = df2cols.transpose().join(df1cols, how='outer')\n", + " for r in (df.columns):\n", + " for c in (df.columns):\n", + " pvalues[r][c] = round(pearsonr(df[r], df[c])[1],4)\n", + " for r in (df1.columns):\n", + " for c in (df2.columns):\n", + " if pvalues[r][c] <= 0.05:\n", + " newpvalues[r][c] = pvalues[r][c]\n", + " newpvalues.to_csv('pvalues<0.05.csv')\n", + " return newpvalues\n", + "\n", + "calculate_pvalues(result,left,right)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.3" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} From 4a7d56562da19b93bbeb28d226408f56db852962 Mon Sep 17 00:00:00 2001 From: narnij Date: Sat, 3 Oct 2020 21:03:58 -0400 Subject: [PATCH 04/18] add pvalue --- src/python/EDA/MET2GCP_CORR.ipynb | 1575 ++++++++++++++++++++++++----- 1 file changed, 1306 insertions(+), 269 deletions(-) diff --git a/src/python/EDA/MET2GCP_CORR.ipynb b/src/python/EDA/MET2GCP_CORR.ipynb index 9fb17ca..79f1461 100644 --- a/src/python/EDA/MET2GCP_CORR.ipynb +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -31,7 +31,7 @@ }, { "cell_type": "code", - "execution_count": 72, + "execution_count": 1, "metadata": { "scrolled": true }, @@ -238,20 +238,24 @@ "[5 rows x 229 columns]" ] }, - "execution_count": 72, + "execution_count": 1, "metadata": {}, "output_type": "execute_result" } ], "source": [ "import pandas as pd\n", + "import numpy as np\n", + "import scipy.stats\n", + "from scipy.stats import kendalltau, pearsonr, spearmanr\n", + "from scipy import stats\n", "md = pd.read_excel(io='CCLE metabolomics dataset.xlsx',sheet_name=\"All\")\n", "md.head()" ] }, { "cell_type": "code", - "execution_count": 76, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -326,7 +330,7 @@ }, { "cell_type": "code", - "execution_count": 39, + "execution_count": 3, "metadata": { "scrolled": true }, @@ -533,7 +537,7 @@ "[5 rows x 43 columns]" ] }, - "execution_count": 39, + "execution_count": 3, "metadata": {}, "output_type": "execute_result" } @@ -553,7 +557,7 @@ }, { "cell_type": "code", - "execution_count": 77, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -758,7 +762,7 @@ "[5 rows x 269 columns]" ] }, - "execution_count": 77, + "execution_count": 4, "metadata": {}, "output_type": "execute_result" } @@ -770,7 +774,7 @@ }, { "cell_type": "code", - "execution_count": 83, + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -862,7 +866,7 @@ }, { "cell_type": "code", - "execution_count": 87, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -1067,7 +1071,7 @@ "[5 rows x 225 columns]" ] }, - "execution_count": 87, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -1079,7 +1083,7 @@ }, { "cell_type": "code", - "execution_count": 112, + "execution_count": 7, "metadata": { "scrolled": true }, @@ -1286,7 +1290,7 @@ "[5 rows x 42 columns]" ] }, - "execution_count": 112, + "execution_count": 7, "metadata": {}, "output_type": "execute_result" } @@ -1301,117 +1305,22 @@ "metadata": {}, "source": [ "## Compute pearson correlation coefficient and pvalue\n", - "Finally, we'll compute the correlation coefficients between metabolites and histone markers. Note that we're also computing metabolite-metabolite and histone-histone correlations. While those are interesting as well, we'll ignore those for downstream analyses.\n" + "Finally, we'll compute the correlation coefficients between metabolites and histone markers and the p-value of correlation. Note that we're also computing metabolite-metabolite and histone-histone correlations. While those are interesting as well, we'll ignore those for downstream analyses.\n" ] }, { "cell_type": "code", - "execution_count": 107, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " 2-aminoadipate 3-phosphoglycerate \\\n", - "2-aminoadipate 1.000000 0.009742 \n", - "3-phosphoglycerate 0.009742 1.000000 \n", - "Alpha-glycerophosphate -0.027005 0.005108 \n", - "4-pyridoxate -0.015531 -0.266691 \n", - "Aconitate 0.119172 0.385037 \n", - "... ... ... \n", - "H3K56me0 -0.015090 -0.053514 \n", - "H3K56me1 0.038496 -0.011799 \n", - "H3K79me0 0.026004 -0.041461 \n", - "H3K79me1 0.021895 -0.028518 \n", - "H3K79me2 0.009092 -0.009319 \n", - "\n", - " Alpha-glycerophosphate 4-pyridoxate Aconitate \\\n", - "2-aminoadipate -0.027005 -0.015531 0.119172 \n", - "3-phosphoglycerate 0.005108 -0.266691 0.385037 \n", - "Alpha-glycerophosphate 1.000000 -0.040588 0.168677 \n", - "4-pyridoxate -0.040588 1.000000 -0.266891 \n", - "Aconitate 0.168677 -0.266891 1.000000 \n", - "... ... ... ... \n", - "H3K56me0 -0.050834 -0.003100 0.005705 \n", - "H3K56me1 0.081335 0.010450 -0.041541 \n", - "H3K79me0 -0.069509 0.049615 -0.042933 \n", - "H3K79me1 -0.054641 0.011765 -0.030498 \n", - "H3K79me2 -0.010631 0.042426 -0.005861 \n", - "\n", - " Adenine Adipate Alpha-ketoglutarate AMP \\\n", - "2-aminoadipate -0.030658 0.083013 0.104117 -0.161332 \n", - "3-phosphoglycerate -0.054941 -0.256767 0.408922 -0.123345 \n", - "Alpha-glycerophosphate 0.158677 -0.110087 0.133762 0.455517 \n", - "4-pyridoxate 0.069204 0.295297 -0.190602 0.045089 \n", - "Aconitate -0.150450 -0.276945 0.573266 -0.074807 \n", - "... ... ... ... ... \n", - "H3K56me0 -0.019569 -0.040507 0.003741 -0.087760 \n", - "H3K56me1 -0.060719 0.013080 0.014591 0.000198 \n", - "H3K79me0 -0.008098 0.018268 -0.039120 -0.021996 \n", - "H3K79me1 -0.035233 -0.061506 0.008989 -0.079293 \n", - "H3K79me2 -0.033863 -0.032603 0.058298 -0.075058 \n", - "\n", - " Citrate ... H3K27ac1K36me0 H3K27ac1K36me1 \\\n", - "2-aminoadipate 0.042275 ... 0.005171 0.072125 \n", - "3-phosphoglycerate 0.357462 ... 0.078900 0.093404 \n", - "Alpha-glycerophosphate 0.157747 ... 0.093395 0.051769 \n", - "4-pyridoxate -0.228018 ... -0.017766 -0.020870 \n", - "Aconitate 0.859511 ... 0.009039 0.048717 \n", - "... ... ... ... ... \n", - "H3K56me0 0.039670 ... 0.120560 0.122739 \n", - "H3K56me1 0.010625 ... 0.082692 0.200012 \n", - "H3K79me0 -0.035872 ... 0.071300 0.060725 \n", - "H3K79me1 -0.021629 ... -0.068888 0.010096 \n", - "H3K79me2 0.013075 ... -0.029726 0.027888 \n", - "\n", - " H3K27ac1K36me2 H3K27ac1K36me3 H3.3K27me0K36me0 \\\n", - "2-aminoadipate 0.102133 0.040594 -0.047334 \n", - "3-phosphoglycerate 0.090150 0.026673 0.027275 \n", - "Alpha-glycerophosphate 0.050861 0.108437 -0.126376 \n", - "4-pyridoxate -0.003874 0.007819 0.004127 \n", - "Aconitate 0.066045 0.035413 -0.009440 \n", - "... ... ... ... \n", - "H3K56me0 0.144350 0.141056 0.231307 \n", - "H3K56me1 0.091122 0.197533 0.095579 \n", - "H3K79me0 0.090169 0.075813 0.132846 \n", - "H3K79me1 0.088241 0.119392 0.058123 \n", - "H3K79me2 0.057008 0.166618 -0.009866 \n", - "\n", - " H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", - "2-aminoadipate -0.015090 0.038496 0.026004 0.021895 0.009092 \n", - "3-phosphoglycerate -0.053514 -0.011799 -0.041461 -0.028518 -0.009319 \n", - "Alpha-glycerophosphate -0.050834 0.081335 -0.069509 -0.054641 -0.010631 \n", - "4-pyridoxate -0.003100 0.010450 0.049615 0.011765 0.042426 \n", - "Aconitate 0.005705 -0.041541 -0.042933 -0.030498 -0.005861 \n", - "... ... ... ... ... ... \n", - "H3K56me0 1.000000 0.181804 0.456973 0.353138 0.185089 \n", - "H3K56me1 0.181804 1.000000 0.095565 0.136408 0.309591 \n", - "H3K79me0 0.456973 0.095565 1.000000 0.198831 0.049578 \n", - "H3K79me1 0.353138 0.136408 0.198831 1.000000 0.679642 \n", - "H3K79me2 0.185089 0.309591 0.049578 0.679642 1.000000 \n", - "\n", - "[267 rows x 267 columns]\n" - ] - } - ], - "source": [ - "correlation = result.corr(method ='pearson')\n", - "print (correlation)" - ] - }, - { - "cell_type": "code", - "execution_count": 108, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ - "correlation.to_csv('corr.csv')" + "correlation = result.corr(method ='pearson')\n", + "correlation.to_csv('correlation.csv')" ] }, { "cell_type": "code", - "execution_count": 121, + "execution_count": 9, "metadata": {}, "outputs": [], "source": [ @@ -1420,7 +1329,7 @@ }, { "cell_type": "code", - "execution_count": 122, + "execution_count": 10, "metadata": {}, "outputs": [], "source": [ @@ -1429,165 +1338,1293 @@ }, { "cell_type": "code", - "execution_count": 123, - "metadata": {}, - "outputs": [], - "source": [ - "corr2 = pd.concat([metabolites, hm], axis=1, keys=['metabolites', 'hm']).corr().loc['metabolites', 'hm']\n" - ] - }, - { - "cell_type": "code", - "execution_count": 124, - "metadata": {}, - "outputs": [], - "source": [ - "corr2.to_csv('corr2.csv')" - ] - }, - { - "cell_type": "code", - "execution_count": 125, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "Index: 225 entries, 2-aminoadipate to C58:6 TAG\n", - "Data columns (total 42 columns):\n", - " # Column Non-Null Count Dtype \n", - "--- ------ -------------- ----- \n", - " 0 H3K4me0 225 non-null float64\n", - " 1 H3K4me1 225 non-null float64\n", - " 2 H3K4me2 225 non-null float64\n", - " 3 H3K4ac1 225 non-null float64\n", - " 4 H3K9me0K14ac0 225 non-null float64\n", - " 5 H3K9me1K14ac0 225 non-null float64\n", - " 6 H3K9me2K14ac0 225 non-null float64\n", - " 7 H3K9me3K14ac0 225 non-null float64\n", - " 8 H3K9ac1K14ac0 225 non-null float64\n", - " 9 H3K9me0K14ac1 225 non-null float64\n", - " 10 H3K9me1K14ac1 225 non-null float64\n", - " 11 H3K9me2K14ac1 225 non-null float64\n", - " 12 H3K9me3K14ac1 225 non-null float64\n", - " 13 H3K9ac1K14ac1 225 non-null float64\n", - " 14 H3K18ac0K23ac0 225 non-null float64\n", - " 15 H3K18ac1K23ac0 225 non-null float64\n", - " 16 H3K18ac0K23ac1 225 non-null float64\n", - " 17 H3K18ac1K23ac1 225 non-null float64\n", - " 18 H3K18ac0K23ub1 225 non-null float64\n", - " 19 H3K27me0K36me0 225 non-null float64\n", - " 20 H3K27me0K36me1 225 non-null float64\n", - " 21 H3K27me0K36me2 225 non-null float64\n", - " 22 H3K27me0K36me3 225 non-null float64\n", - " 23 H3K27me1K36me0 225 non-null float64\n", - " 24 H3K27me1K36me1 225 non-null float64\n", - " 25 H3K27me1K36me2 225 non-null float64\n", - " 26 H3K27me1K36me3 225 non-null float64\n", - " 27 H3K27me2K36me0 225 non-null float64\n", - " 28 H3K27me2K36me1 225 non-null float64\n", - " 29 H3K27me2K36me2 225 non-null float64\n", - " 30 H3K27me3K36me0 225 non-null float64\n", - " 31 H3K27me3K36me1 225 non-null float64\n", - " 32 H3K27ac1K36me0 225 non-null float64\n", - " 33 H3K27ac1K36me1 225 non-null float64\n", - " 34 H3K27ac1K36me2 225 non-null float64\n", - " 35 H3K27ac1K36me3 225 non-null float64\n", - " 36 H3.3K27me0K36me0 225 non-null float64\n", - " 37 H3K56me0 225 non-null float64\n", - " 38 H3K56me1 225 non-null float64\n", - " 39 H3K79me0 225 non-null float64\n", - " 40 H3K79me1 225 non-null float64\n", - " 41 H3K79me2 225 non-null float64\n", - "dtypes: float64(42)\n", - "memory usage: 75.6+ KB\n" - ] - } - ], - "source": [ - "corr2.info()\n" - ] - }, - { - "cell_type": "code", - "execution_count": 126, + "execution_count": 11, "metadata": {}, "outputs": [ { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "Index: 225 entries, 2-aminoadipate to C58:6 TAG\n", - "Data columns (total 42 columns):\n", - " # Column Non-Null Count Dtype \n", - "--- ------ -------------- ----- \n", - " 0 H3K4me0 225 non-null float64\n", - " 1 H3K4me1 225 non-null float64\n", - " 2 H3K4me2 225 non-null float64\n", - " 3 H3K4ac1 225 non-null float64\n", - " 4 H3K9me0K14ac0 225 non-null float64\n", - " 5 H3K9me1K14ac0 225 non-null float64\n", - " 6 H3K9me2K14ac0 225 non-null float64\n", - " 7 H3K9me3K14ac0 225 non-null float64\n", - " 8 H3K9ac1K14ac0 225 non-null float64\n", - " 9 H3K9me0K14ac1 225 non-null float64\n", - " 10 H3K9me1K14ac1 225 non-null float64\n", - " 11 H3K9me2K14ac1 225 non-null float64\n", - " 12 H3K9me3K14ac1 225 non-null float64\n", - " 13 H3K9ac1K14ac1 225 non-null float64\n", - " 14 H3K18ac0K23ac0 225 non-null float64\n", - " 15 H3K18ac1K23ac0 225 non-null float64\n", - " 16 H3K18ac0K23ac1 225 non-null float64\n", - " 17 H3K18ac1K23ac1 225 non-null float64\n", - " 18 H3K18ac0K23ub1 225 non-null float64\n", - " 19 H3K27me0K36me0 225 non-null float64\n", - " 20 H3K27me0K36me1 225 non-null float64\n", - " 21 H3K27me0K36me2 225 non-null float64\n", - " 22 H3K27me0K36me3 225 non-null float64\n", - " 23 H3K27me1K36me0 225 non-null float64\n", - " 24 H3K27me1K36me1 225 non-null float64\n", - " 25 H3K27me1K36me2 225 non-null float64\n", - " 26 H3K27me1K36me3 225 non-null float64\n", - " 27 H3K27me2K36me0 225 non-null float64\n", - " 28 H3K27me2K36me1 225 non-null float64\n", - " 29 H3K27me2K36me2 225 non-null float64\n", - " 30 H3K27me3K36me0 225 non-null float64\n", - " 31 H3K27me3K36me1 225 non-null float64\n", - " 32 H3K27ac1K36me0 225 non-null float64\n", - " 33 H3K27ac1K36me1 225 non-null float64\n", - " 34 H3K27ac1K36me2 225 non-null float64\n", - " 35 H3K27ac1K36me3 225 non-null float64\n", - " 36 H3.3K27me0K36me0 225 non-null float64\n", - " 37 H3K56me0 225 non-null float64\n", - " 38 H3K56me1 225 non-null float64\n", - " 39 H3K79me0 225 non-null float64\n", - " 40 H3K79me1 225 non-null float64\n", - " 41 H3K79me2 225 non-null float64\n", - "dtypes: float64(42)\n", - "memory usage: 75.6+ KB\n" - ] - } - ], - "source": [ - "corr.info()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" + "data": { + "text/html": [ + "
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2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenineAdipateAlpha-ketoglutarateAMPCitrate...C56:8 TAGC56:7 TAGC56:6 TAGC56:5 TAGC56:4 TAGC56:3 TAGC56:2 TAGC58:8 TAGC58:7 TAGC58:6 TAG
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42 rows × 225 columns

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" + ], + "text/plain": [ + " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", + "H3K4me0 NaN NaN NaN \n", + "H3K4me1 NaN NaN NaN \n", + "H3K4me2 NaN NaN 0.0012 \n", + "H3K4ac1 NaN NaN 0.0002 \n", + "H3K9me0K14ac0 NaN NaN NaN \n", + "H3K9me1K14ac0 NaN NaN 0.0437 \n", + "H3K9me2K14ac0 NaN NaN NaN \n", + "H3K9me3K14ac0 NaN 0.0027 NaN \n", + "H3K9ac1K14ac0 0.0391 NaN NaN \n", + "H3K9me0K14ac1 NaN NaN 0.0077 \n", + "H3K9me1K14ac1 NaN NaN 0.0017 \n", + "H3K9me2K14ac1 NaN NaN 0.002 \n", + "H3K9me3K14ac1 NaN NaN 0.0127 \n", + "H3K9ac1K14ac1 NaN NaN NaN \n", + "H3K18ac0K23ac0 NaN NaN NaN \n", + "H3K18ac1K23ac0 NaN NaN NaN \n", + "H3K18ac0K23ac1 NaN NaN 0.0003 \n", + "H3K18ac1K23ac1 NaN NaN 0.0032 \n", + "H3K18ac0K23ub1 NaN NaN NaN \n", + "H3K27me0K36me0 NaN NaN NaN \n", + "H3K27me0K36me1 NaN NaN NaN \n", + "H3K27me0K36me2 NaN NaN 0.0018 \n", + "H3K27me0K36me3 NaN NaN NaN \n", + "H3K27me1K36me0 NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN NaN \n", + "H3K27me1K36me2 NaN NaN NaN \n", + "H3K27me1K36me3 NaN NaN 0.03 \n", + "H3K27me2K36me0 NaN NaN NaN \n", + "H3K27me2K36me1 NaN NaN NaN \n", + "H3K27me2K36me2 NaN NaN NaN \n", + "H3K27me3K36me0 NaN NaN NaN \n", + "H3K27me3K36me1 NaN NaN NaN \n", + "H3K27ac1K36me0 NaN 0.0465 NaN \n", + "H3K27ac1K36me1 NaN 0.0107 NaN \n", + "H3K27ac1K36me2 NaN 0.0061 NaN \n", + "H3K27ac1K36me3 NaN NaN 0.0132 \n", + "H3.3K27me0K36me0 NaN NaN 0.0031 \n", + "H3K56me0 NaN NaN NaN \n", + "H3K56me1 NaN NaN 0.0293 \n", + "H3K79me0 NaN NaN NaN \n", + "H3K79me1 NaN NaN 0.0434 \n", + "H3K79me2 NaN NaN 0.032 \n", + "\n", + " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", + "H3K4me0 NaN NaN NaN NaN NaN \n", + "H3K4me1 NaN 0.0135 NaN NaN 0.01 \n", + "H3K4me2 NaN NaN NaN NaN NaN \n", + "H3K4ac1 NaN NaN NaN 0.0342 NaN \n", + "H3K9me0K14ac0 NaN 0.0153 0.0193 NaN NaN \n", + "H3K9me1K14ac0 NaN NaN 0.0076 NaN NaN \n", + "H3K9me2K14ac0 NaN NaN NaN NaN NaN \n", + "H3K9me3K14ac0 NaN 0.0102 0.0172 0.0372 NaN \n", + "H3K9ac1K14ac0 NaN 0.0016 0.0005 NaN NaN \n", + "H3K9me0K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9me1K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9me2K14ac1 NaN NaN 0.0456 NaN NaN \n", + "H3K9me3K14ac1 NaN NaN NaN NaN NaN \n", + "H3K9ac1K14ac1 NaN 0.0335 NaN NaN NaN \n", + "H3K18ac0K23ac0 NaN NaN 0.034 NaN NaN \n", + "H3K18ac1K23ac0 NaN NaN NaN NaN 0.0239 \n", + "H3K18ac0K23ac1 NaN NaN NaN NaN NaN \n", + "H3K18ac1K23ac1 NaN NaN NaN NaN NaN \n", + "H3K18ac0K23ub1 NaN 0.0075 NaN 0.016 NaN \n", + "H3K27me0K36me0 NaN NaN NaN 0.0368 NaN \n", + "H3K27me0K36me1 NaN NaN NaN NaN NaN \n", + "H3K27me0K36me2 NaN NaN 0.0021 NaN NaN \n", + "H3K27me0K36me3 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me1 NaN NaN NaN NaN NaN \n", + "H3K27me1K36me2 NaN NaN NaN NaN 0.0419 \n", + "H3K27me1K36me3 NaN 0.0484 NaN NaN NaN \n", + "H3K27me2K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me2K36me1 NaN NaN 0.0042 NaN NaN \n", + "H3K27me2K36me2 NaN NaN NaN 0.0154 NaN \n", + "H3K27me3K36me0 NaN NaN NaN NaN NaN \n", + "H3K27me3K36me1 NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me0 NaN NaN NaN NaN NaN \n", + "H3K27ac1K36me1 NaN NaN NaN NaN 0.0415 \n", + "H3K27ac1K36me2 NaN NaN NaN NaN 0.0064 \n", + "H3K27ac1K36me3 NaN NaN NaN NaN NaN \n", + "H3.3K27me0K36me0 NaN NaN NaN 0.0007 NaN \n", + "H3K56me0 NaN NaN NaN NaN NaN \n", + "H3K56me1 NaN NaN NaN NaN NaN \n", + "H3K79me0 NaN NaN NaN NaN NaN \n", + "H3K79me1 NaN NaN NaN NaN NaN \n", + "H3K79me2 NaN NaN 0.0313 NaN 0.0352 \n", + "\n", + " AMP Citrate ... 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" - ], - "text/plain": [ - " CCL Tissue Medium Culture \\\n", - "0 DMS53 LUNG Waymouth Adherent \n", - "1 SW1116 LARGE INTESTINE L15 Adherent \n", - "2 NCIH1694 LUNG DMEM-F12 wGln Suspension \n", - "3 P3HR1 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", - "4 HUT78 HAEMATOPOIETIC AND LYMPHOID TISSUE RPMI Empty \n", - "\n", - " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate 4-pyridoxate \\\n", - "0 6.112727 6.034198 5.896896 6.000532 \n", - "1 5.577413 5.727045 5.111468 6.073250 \n", - "2 5.886398 5.574881 5.541259 5.848375 \n", - "3 5.770030 6.099229 6.233259 5.543495 \n", - "4 5.480683 5.469742 6.509397 6.251005 \n", - "\n", - " Aconitate Adenine ... 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C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG C56:4 TAG \\\n", - "0 5.923737 ... 6.070239 6.133433 6.091089 6.257711 6.372732 \n", - "1 5.760784 ... 6.248653 6.633575 6.378052 6.341043 6.360945 \n", - "2 5.742613 ... 5.942887 5.946988 5.837980 5.913350 6.137530 \n", - "3 6.342703 ... 6.516922 6.113791 6.282113 6.248667 6.109480 \n", - "4 5.871600 ... 6.161981 6.777932 6.676390 6.695659 6.751029 \n", - ".. ... ... ... ... ... ... ... \n", - "917 5.642855 ... 5.547818 5.703861 5.581725 5.506887 5.362247 \n", - "918 5.663866 ... 5.713210 5.651439 5.720680 5.387960 5.275798 \n", - "919 5.527619 ... 5.605403 5.317500 5.630315 5.433324 5.330957 \n", - "920 5.820966 ... 5.949798 6.249271 6.248746 6.130000 5.873297 \n", - "921 5.694210 ... 6.588558 6.548211 6.667652 6.868391 6.598519 \n", - "\n", - " C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", - "0 6.202511 5.939576 6.309821 6.115974 5.999436 \n", - "1 6.333540 6.137271 7.065858 6.832174 6.363064 \n", - "2 5.807546 5.704149 5.881193 5.785208 5.504225 \n", - "3 6.043570 5.846802 6.429402 5.779815 6.241530 \n", - "4 6.385056 6.682612 6.757899 6.728570 6.879260 \n", - ".. ... ... ... ... ... \n", - "917 5.322091 5.556126 5.544802 4.897559 5.506999 \n", - "918 5.289684 5.494241 5.533795 5.139488 5.452544 \n", - "919 5.481404 5.570553 5.146598 5.010639 5.114385 \n", - "920 5.826041 5.997694 6.411166 6.105394 6.387275 \n", - "921 5.956474 6.022471 6.862916 7.045115 6.841075 \n", - "\n", - "[922 rows x 226 columns]\n" - ] - } - ], - "source": [ - "\n", - "metabolites = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", - "print('\\n\\nmd after deleting column\\n--------------')\n", - "print(metabolites)" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": { - "scrolled": true - }, - "outputs": [ - { - "data": { - "text/html": [ - "
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CCL2-aminoadipate3-phosphoglycerateAlpha-glycerophosphate4-pyridoxateAconitateAdenineAdipateAlpha-ketoglutarateAMP...H3K27ac1K36me0H3K27ac1K36me1H3K27ac1K36me2H3K27ac1K36me3H3.3K27me0K36me0H3K56me0H3K56me1H3K79me0H3K79me1H3K79me2
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1SW11165.5774135.7270455.1114686.0732505.8024945.8244735.8888215.7683795.760784...-1.198709-1.394997-1.123119-1.501911-0.180229-0.075173NaN0.0510180.0990320.169761
2NCIH16945.8863985.5748815.5412595.8483755.6650265.8755485.8949045.8396405.742613...0.055683-0.6592940.114288-1.2890120.2803960.117564NaN0.1859840.191760-0.437561
3P3HR15.7700306.0992296.2332595.5434955.7677596.1559056.1111485.9494816.342703...1.0983030.3818840.2582820.7513230.031194-0.1993160.0379290.003978-0.225147-0.061445
4HUT785.4806835.4697426.5093976.2510055.1905785.8970856.1483335.6074815.871600...-0.1852370.2394210.358072-0.176527-0.3511880.037021NaN0.045495-0.153684-0.106306
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5 rows × 269 columns

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" - ], - "text/plain": [ - " CCL 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", - "0 DMS53 6.112727 6.034198 5.896896 \n", - "1 SW1116 5.577413 5.727045 5.111468 \n", - "2 NCIH1694 5.886398 5.574881 5.541259 \n", - "3 P3HR1 5.770030 6.099229 6.233259 \n", - "4 HUT78 5.480683 5.469742 6.509397 \n", - "\n", - " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate AMP \\\n", - "0 6.000532 5.513618 5.868529 5.977177 5.693074 5.923737 \n", - "1 6.073250 5.802494 5.824473 5.888821 5.768379 5.760784 \n", - "2 5.848375 5.665026 5.875548 5.894904 5.839640 5.742613 \n", - "3 5.543495 5.767759 6.155905 6.111148 5.949481 6.342703 \n", - "4 6.251005 5.190578 5.897085 6.148333 5.607481 5.871600 \n", - "\n", - " ... H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", - "0 ... 0.396178 1.261963 0.492776 -0.211349 \n", - "1 ... -1.198709 -1.394997 -1.123119 -1.501911 \n", - "2 ... 0.055683 -0.659294 0.114288 -1.289012 \n", - "3 ... 1.098303 0.381884 0.258282 0.751323 \n", - "4 ... -0.185237 0.239421 0.358072 -0.176527 \n", - "\n", - " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", - "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", - "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", - "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", - "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", - "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", - "\n", - "[5 rows x 269 columns]" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "result = metabolites.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", - "result.head()\n" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "RangeIndex: 922 entries, 0 to 921\n", - "Columns: 226 entries, CCL to C58:6 TAG\n", - "dtypes: float64(225), object(1)\n", - "memory usage: 1.6+ MB\n", - "\n", - "\n", - "\n", - "RangeIndex: 866 entries, 0 to 865\n", - "Data columns (total 43 columns):\n", - " # Column Non-Null Count Dtype \n", - "--- ------ -------------- ----- \n", - " 0 Cell Line 866 non-null object \n", - " 1 H3K4me0 865 non-null float64\n", - " 2 H3K4me1 866 non-null float64\n", - " 3 H3K4me2 865 non-null float64\n", - " 4 H3K4ac1 790 non-null float64\n", - " 5 H3K9me0K14ac0 866 non-null float64\n", - " 6 H3K9me1K14ac0 866 non-null float64\n", - " 7 H3K9me2K14ac0 865 non-null float64\n", - " 8 H3K9me3K14ac0 864 non-null float64\n", - " 9 H3K9ac1K14ac0 865 non-null float64\n", - " 10 H3K9me0K14ac1 866 non-null float64\n", - " 11 H3K9me1K14ac1 866 non-null float64\n", - " 12 H3K9me2K14ac1 865 non-null float64\n", - " 13 H3K9me3K14ac1 866 non-null float64\n", - " 14 H3K9ac1K14ac1 866 non-null float64\n", - " 15 H3K18ac0K23ac0 865 non-null float64\n", - " 16 H3K18ac1K23ac0 866 non-null float64\n", - " 17 H3K18ac0K23ac1 866 non-null float64\n", - " 18 H3K18ac1K23ac1 866 non-null float64\n", - " 19 H3K18ac0K23ub1 538 non-null float64\n", - " 20 H3K27me0K36me0 866 non-null float64\n", - " 21 H3K27me0K36me1 865 non-null float64\n", - " 22 H3K27me0K36me2 865 non-null float64\n", - " 23 H3K27me0K36me3 865 non-null float64\n", - " 24 H3K27me1K36me0 865 non-null float64\n", - " 25 H3K27me1K36me1 865 non-null float64\n", - " 26 H3K27me1K36me2 866 non-null float64\n", - " 27 H3K27me1K36me3 866 non-null float64\n", - " 28 H3K27me2K36me0 865 non-null float64\n", - " 29 H3K27me2K36me1 865 non-null float64\n", - " 30 H3K27me2K36me2 866 non-null float64\n", - " 31 H3K27me3K36me0 865 non-null float64\n", - " 32 H3K27me3K36me1 865 non-null float64\n", - " 33 H3K27ac1K36me0 858 non-null float64\n", - " 34 H3K27ac1K36me1 825 non-null float64\n", - " 35 H3K27ac1K36me2 855 non-null float64\n", - " 36 H3K27ac1K36me3 861 non-null float64\n", - " 37 H3.3K27me0K36me0 865 non-null float64\n", - " 38 H3K56me0 866 non-null float64\n", - " 39 H3K56me1 531 non-null float64\n", - " 40 H3K79me0 866 non-null float64\n", - " 41 H3K79me1 861 non-null float64\n", - " 42 H3K79me2 860 non-null float64\n", - "dtypes: float64(42), object(1)\n", - "memory usage: 291.0+ KB\n", - "\n", - "\n", - "\n", - "Int64Index: 863 entries, 0 to 862\n", - "Columns: 269 entries, CCL to H3K79me2\n", - "dtypes: float64(267), object(2)\n", - "memory usage: 1.8+ MB\n" - ] - } - ], - "source": [ - "metabolites.info()\n", - "print('\\n')\n", - "hm.info()\n", - "print('\\n')\n", - "result.info()" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "Int64Index: 863 entries, 0 to 862\n", - "Columns: 225 entries, 2-aminoadipate to C58:6 TAG\n", - "dtypes: float64(225)\n", - "memory usage: 1.5 MB\n" - ] - } - ], - "source": [ - "left = result.iloc[:,1:226]\n", - "\n", - "left.info()" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "scrolled": true - }, - "outputs": [ - { - "data": { - "text/html": [ - "
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5 rows × 42 columns

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42 rows × 225 columns

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" - ], - "text/plain": [ - " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", - "H3K4me0 NaN NaN NaN \n", - "H3K4me1 NaN NaN NaN \n", - "H3K4me2 NaN NaN 0.0012 \n", - "H3K4ac1 NaN NaN 0.0002 \n", - "H3K9me0K14ac0 NaN NaN NaN \n", - "H3K9me1K14ac0 NaN NaN 0.0437 \n", - "H3K9me2K14ac0 NaN NaN NaN \n", - "H3K9me3K14ac0 NaN 0.0027 NaN \n", - "H3K9ac1K14ac0 0.0391 NaN NaN \n", - "H3K9me0K14ac1 NaN NaN 0.0077 \n", - "H3K9me1K14ac1 NaN NaN 0.0017 \n", - "H3K9me2K14ac1 NaN NaN 0.002 \n", - "H3K9me3K14ac1 NaN NaN 0.0127 \n", - "H3K9ac1K14ac1 NaN NaN NaN \n", - "H3K18ac0K23ac0 NaN NaN NaN \n", - "H3K18ac1K23ac0 NaN NaN NaN \n", - "H3K18ac0K23ac1 NaN NaN 0.0003 \n", - "H3K18ac1K23ac1 NaN NaN 0.0032 \n", - "H3K18ac0K23ub1 NaN NaN NaN \n", - "H3K27me0K36me0 NaN NaN NaN \n", - "H3K27me0K36me1 NaN NaN NaN \n", - "H3K27me0K36me2 NaN NaN 0.0018 \n", - "H3K27me0K36me3 NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN \n", - "H3K27me1K36me2 NaN NaN NaN \n", - "H3K27me1K36me3 NaN NaN 0.03 \n", - "H3K27me2K36me0 NaN NaN NaN \n", - "H3K27me2K36me1 NaN NaN NaN \n", - "H3K27me2K36me2 NaN NaN NaN \n", - "H3K27me3K36me0 NaN NaN NaN \n", - "H3K27me3K36me1 NaN NaN NaN \n", - "H3K27ac1K36me0 NaN 0.0465 NaN \n", - "H3K27ac1K36me1 NaN 0.0107 NaN \n", - "H3K27ac1K36me2 NaN 0.0061 NaN \n", - "H3K27ac1K36me3 NaN NaN 0.0132 \n", - "H3.3K27me0K36me0 NaN NaN 0.0031 \n", - "H3K56me0 NaN NaN NaN \n", - "H3K56me1 NaN NaN 0.0293 \n", - "H3K79me0 NaN NaN NaN \n", - "H3K79me1 NaN NaN 0.0434 \n", - "H3K79me2 NaN NaN 0.032 \n", - "\n", - " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", - "H3K4me0 NaN NaN NaN NaN NaN \n", - "H3K4me1 NaN 0.0135 NaN NaN 0.01 \n", - "H3K4me2 NaN NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN NaN 0.0342 NaN \n", - "H3K9me0K14ac0 NaN 0.0153 0.0193 NaN NaN \n", - "H3K9me1K14ac0 NaN NaN 0.0076 NaN NaN \n", - "H3K9me2K14ac0 NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac0 NaN 0.0102 0.0172 0.0372 NaN \n", - "H3K9ac1K14ac0 NaN 0.0016 0.0005 NaN NaN \n", - "H3K9me0K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9me1K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac1 NaN NaN 0.0456 NaN NaN \n", - "H3K9me3K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9ac1K14ac1 NaN 0.0335 NaN NaN NaN \n", - "H3K18ac0K23ac0 NaN NaN 0.034 NaN NaN \n", - "H3K18ac1K23ac0 NaN NaN NaN NaN 0.0239 \n", - "H3K18ac0K23ac1 NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac1 NaN NaN NaN NaN NaN \n", - "H3K18ac0K23ub1 NaN 0.0075 NaN 0.016 NaN \n", - "H3K27me0K36me0 NaN NaN NaN 0.0368 NaN \n", - "H3K27me0K36me1 NaN NaN NaN NaN NaN \n", - "H3K27me0K36me2 NaN NaN 0.0021 NaN NaN \n", - "H3K27me0K36me3 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me2 NaN NaN NaN NaN 0.0419 \n", - "H3K27me1K36me3 NaN 0.0484 NaN NaN NaN \n", - "H3K27me2K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me2K36me1 NaN NaN 0.0042 NaN NaN \n", - "H3K27me2K36me2 NaN NaN NaN 0.0154 NaN \n", - "H3K27me3K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me3K36me1 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me0 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me1 NaN NaN NaN NaN 0.0415 \n", - "H3K27ac1K36me2 NaN NaN NaN NaN 0.0064 \n", - "H3K27ac1K36me3 NaN NaN NaN NaN NaN \n", - "H3.3K27me0K36me0 NaN NaN NaN 0.0007 NaN \n", - "H3K56me0 NaN NaN NaN NaN NaN \n", - "H3K56me1 NaN NaN NaN NaN NaN \n", - "H3K79me0 NaN NaN NaN NaN NaN \n", - "H3K79me1 NaN NaN NaN NaN NaN \n", - "H3K79me2 NaN NaN 0.0313 NaN 0.0352 \n", - "\n", - " AMP Citrate ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG \\\n", - "H3K4me0 NaN NaN ... NaN 0.0051 0.0017 0.0014 \n", - "H3K4me1 0.0289 NaN ... 0.0009 0.0004 0.0004 0.0008 \n", - "H3K4me2 NaN NaN ... NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN ... NaN NaN NaN NaN \n", - "H3K9me0K14ac0 NaN NaN ... NaN NaN NaN NaN \n", - "H3K9me1K14ac0 0.0006 NaN ... NaN NaN NaN NaN \n", - "H3K9me2K14ac0 0.0008 NaN ... NaN NaN NaN NaN \n", - "H3K9me3K14ac0 0 NaN ... 0.0025 0.0384 0.0064 0.0012 \n", - "H3K9ac1K14ac0 NaN 0.0173 ... 0.0001 0.0004 0.0002 0.0004 \n", - "H3K9me0K14ac1 0.0006 NaN ... NaN NaN NaN NaN \n", - "H3K9me1K14ac1 0.0002 NaN ... NaN NaN NaN NaN \n", - "H3K9me2K14ac1 0.0011 NaN ... NaN NaN NaN NaN \n", - "H3K9me3K14ac1 0.0121 NaN ... NaN NaN NaN NaN \n", - "H3K9ac1K14ac1 NaN 0.029 ... 0.001 0.0013 0.0003 0.0012 \n", - "H3K18ac0K23ac0 0 NaN ... NaN NaN NaN 0.0343 \n", - "H3K18ac1K23ac0 NaN NaN ... 0.0042 0.0109 0.0012 0.0049 \n", - "H3K18ac0K23ac1 0.0001 NaN ... NaN NaN NaN NaN \n", - "H3K18ac1K23ac1 NaN NaN ... 0.012 0.0143 0.0024 0.0219 \n", - "H3K18ac0K23ub1 NaN 0.0175 ... NaN 0.0289 0.0263 NaN \n", - "H3K27me0K36me0 0.035 NaN ... NaN NaN NaN NaN \n", - "H3K27me0K36me1 NaN NaN ... NaN NaN NaN NaN \n", - "H3K27me0K36me2 0.0222 NaN ... 0.0306 0.0122 0.0016 0.0008 \n", - "H3K27me0K36me3 NaN NaN ... NaN NaN NaN NaN \n", - "H3K27me1K36me0 0.0043 NaN ... NaN NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN ... NaN NaN NaN NaN \n", - "H3K27me1K36me2 NaN NaN ... 0.0025 0.0294 0.0011 0.0039 \n", - "H3K27me1K36me3 0.0012 0.0177 ... 0.0086 0.0004 0.0008 0.0002 \n", - "H3K27me2K36me0 0.0409 NaN ... NaN NaN NaN NaN \n", - "H3K27me2K36me1 NaN 0.0078 ... 0.0308 0.0055 0.0044 0.0007 \n", - "H3K27me2K36me2 NaN NaN ... NaN 0.0072 0.0147 0.0022 \n", - "H3K27me3K36me0 NaN NaN ... NaN NaN NaN NaN \n", - "H3K27me3K36me1 NaN NaN ... NaN NaN NaN 0.0272 \n", - "H3K27ac1K36me0 NaN NaN ... NaN NaN NaN NaN \n", - "H3K27ac1K36me1 NaN NaN ... 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NaN NaN NaN NaN \n", - "\n", - " C56:4 TAG C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", - "H3K4me0 0.0015 0.0155 0.0132 0.0494 0.017 0.0085 \n", - "H3K4me1 0.0027 0.0056 0.0008 0.001 0.0031 0.0004 \n", - "H3K4me2 NaN NaN NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me0K14ac0 0.0165 0.0305 NaN NaN NaN NaN \n", - "H3K9me1K14ac0 NaN NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac0 NaN NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac0 0.0001 0.002 0.0015 NaN NaN 0.0068 \n", - "H3K9ac1K14ac0 0.0446 NaN NaN 0.0018 0.0026 0.0003 \n", - "H3K9me0K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me1K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9ac1K14ac1 NaN NaN NaN 0.0004 0.0005 0.0006 \n", - "H3K18ac0K23ac0 0.0109 NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac0 0.0205 NaN 0.0164 0.0137 0.0068 0.0054 \n", - "H3K18ac0K23ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac1 NaN NaN NaN 0.0082 0.0104 0.0181 \n", - "H3K18ac0K23ub1 NaN NaN NaN 0.0158 0.0215 NaN \n", - "H3K27me0K36me0 NaN NaN NaN 0.0493 NaN NaN \n", - "H3K27me0K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27me0K36me2 0.0013 NaN NaN 0.003 0.008 0.0056 \n", - "H3K27me0K36me3 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me2 0.0116 0.0093 0.0109 0.0176 0.0264 0.0031 \n", - "H3K27me1K36me3 0 0.0005 0.0009 0.0022 0.0038 0.0005 \n", - "H3K27me2K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me2K36me1 0.0015 NaN NaN 0.0124 0.0365 0.0125 \n", - "H3K27me2K36me2 0.0015 0.0248 0.0156 0.0029 0.0161 0.0037 \n", - "H3K27me3K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me3K36me1 0.0202 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me2 NaN NaN NaN 0.0473 0.0453 0.032 \n", - "H3K27ac1K36me3 NaN NaN NaN NaN NaN NaN \n", - "H3.3K27me0K36me0 NaN NaN 0.0232 NaN NaN NaN \n", - "H3K56me0 NaN NaN NaN NaN NaN NaN \n", - "H3K56me1 NaN NaN NaN 0.0385 0.0205 NaN \n", - "H3K79me0 NaN NaN NaN NaN NaN NaN \n", - "H3K79me1 NaN NaN NaN NaN NaN NaN \n", - "H3K79me2 NaN NaN NaN NaN NaN NaN \n", - "\n", - "[42 rows x 225 columns]" - ] - }, - "execution_count": 48, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "def calculate_pvalues(df,left,right):\n", - " df = df.dropna()._get_numeric_data()\n", - " dfcols = pd.DataFrame(columns=df.columns)\n", - " df1 = left.dropna()._get_numeric_data()\n", - " df2 = right.dropna()._get_numeric_data()\n", - " df1cols = pd.DataFrame(columns=df1.columns)\n", - " df2cols = pd.DataFrame(columns=df2.columns)\n", - " pvalues = dfcols.transpose().join(dfcols, how='outer')\n", - " newpvalues = df2cols.transpose().join(df1cols, how='outer')\n", - " for r in (df.columns):\n", - " for c in (df.columns):\n", - " pvalues[r][c] = round(pearsonr(df[r], df[c])[1],4)\n", - " for r in (df1.columns):\n", - " for c in (df2.columns):\n", - " if pvalues[r][c] <= 0.05:\n", - " newpvalues[r][c] = pvalues[r][c]\n", - " newpvalues.to_csv('pvalues<0.05.csv')\n", - " return newpvalues\n", - "\n", - "calculate_pvalues(result,left,right)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.3" - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} From 87eb62039e40616e669001a20ad356ef631d0123 Mon Sep 17 00:00:00 2001 From: ScottCampit Date: Wed, 7 Oct 2020 13:40:48 -0400 Subject: [PATCH 06/18] Add server side --- srv/matlab/CBM/CancerCellLineModels.m | 114 ++++++++------------------ srv/matlab/CBM/ccle_batch.sh | 16 ++++ srv/matlab/CBM/ccle_cbm1-13095669.err | 9 ++ srv/matlab/CBM/ccle_cbm1-13095669.out | 10 +++ srv/python/ml/nonlinear_regression.py | 70 +++++++--------- 5 files changed, 96 insertions(+), 123 deletions(-) create mode 100644 srv/matlab/CBM/ccle_batch.sh create mode 100644 srv/matlab/CBM/ccle_cbm1-13095669.err create mode 100644 srv/matlab/CBM/ccle_cbm1-13095669.out diff --git a/srv/matlab/CBM/CancerCellLineModels.m b/srv/matlab/CBM/CancerCellLineModels.m index b8e6a7f..d223931 100644 --- a/srv/matlab/CBM/CancerCellLineModels.m +++ b/srv/matlab/CBM/CancerCellLineModels.m @@ -24,8 +24,8 @@ % # |07132020.mat:| contains all reactions from the metabolic model % # |09072020_write_only.mat|: contains only histone writer reactions -load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions -%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat +%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions +load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat %% % Set the objective function to maximize biomass @@ -71,28 +71,7 @@ epsilon(i, 1) = epsilon_methylation; end end -%% 3. Compute base metabolic model fluxes and growth rates for comparison -% Compute the solution for an unconstrained metabolic model. This will be the -% control model. -% for i = 1:length(dm_reactions) -% [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); -% -% % Add activity to demand reactions -% tmp = eGEM; -% tmp.c(rxnPos) = epsilon(i); -% -% [~, soln] = CFR(tmp, hyperparams, {}, {}); -% -% grate(1, i) = soln.x(3743); -% -% tmp2 = tmp; -% tmp2.lb(3743) = soln.x(3743) * 0.99; -% tmp2.c(3743) = 0; -% -% [~, soln] = CFR(tmp, hyperparams, {}, {}); -% flux(1, i) = soln.x(rxnPos); -% end %% 4. Preprocess Cancer Cell Line Encyclopedia data % Load data from the Cancer Cell Line Encyclopedia % This module uses RNASeq data from the CCLE and performs some basic preprocessing. @@ -117,8 +96,8 @@ %% 5. Compute CCLE metabolic fluxes from the eGEMM %fileName = '~/Data/CBM/eGEM/CCLE_fluxes_all.mat'; -%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers.mat'; -fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all.mat'; +fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers.mat'; +%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all.mat'; %save(fileName, '-v7.3') % Ensure that histone readers and writers are being used in the metabolic model @@ -133,32 +112,6 @@ histone_entrez = histoneReactionMap(:, 1); histone_bigg = string(histone_entrez + .1); histone_entrez = string(histone_entrez); -% SANITY CHECK: Intersecting Entrez IDs between metabolic model and dataset -% This code block just checks and sees if there are any intersecting genes with -% the metabolic model and the RNASeq data. - -% tmp1 = []; -% tmp2 = []; -% for j = 1:size(log2fc, 2) -% -% % Get differentially expressed genes for each cancer cell line. -% DE{j}.name = cell_names(j); -% DE{j}.medium = medium(j); -% DE{j}.culture = cultures(j); -% DE{j}.tissue = tissues(j); -% DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); -% DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); -% -% gene_list = [DE{j}.upreg; DE{j}.downreg]; -% [~, ia, ib] = intersect(string(gene_list), string(histone_entrez)); -% -% tmp1 = [tmp1; ia]; -% tmp2 = [tmp2; ib]; -% -% end -% Compute metabolic flux profiles -% Now let's compute the data using the model. The data will automatically be -% saved. % Demand reactions flux = cell(length(dm_reactions), 1); @@ -222,36 +175,35 @@ end %% 6. Writers / Erasers Ratio Parameter -% For this scheme, I need to do the following steps: + +load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions +%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat +%% +% Set the objective function to maximize biomass + +% Set up objective function +eGEM.c = zeros(size(eGEM.c)); +eGEM.c(string(eGEM.rxns) == 'biomass_objective') = 1; +%% +% Set the lower bound for methionine uptake + +% Set methionine lower bound to a really small number +[~, pos] = ismember({'EX_met_L_e'}, eGEM.rxns); +eGEM.lb(pos) = -1; +%% +% Let's turn off some specific reactions that cause trouble with metabolic models. + +% Turn off specific reactions +posToTurnOff = find(ismember(eGEM.rxns, {'ALR', 'MGSA', 'MGSA2'})); +eGEM.ub(posToTurnOff) = 0; eGEM.lb(posToTurnOff) = 0; %% -% # Separate the RNASeq data out by whether or not the differentially expressed -% genes are writers or erasers and ensure the algorithm is distinguishing between -% methylation and acetylation -% # Create a scaling factor for the upper bound of the demand reaction. The -% scaling factor $\gamma$ I settled for is the following:$\;\gamma =\frac{\frac{\textrm{counts}\left(Z_{\textrm{up},\textrm{writer}} -% \right)}{\textrm{counts}\left(Z_{\textrm{up},\textrm{eraser}} \right)}}{\frac{\textrm{counts}\left(Z_{\textrm{down},\textrm{writer}} -% \right)}{\textrm{counts}\left(Z_{\textrm{down},\textrm{eraser}} \right)}}$ -% # For the $i^{\textrm{th}}$demand reaction, constrain its upper bound using -% $\gamma$: |model.ub(i) = gamma*model.ub(i)| -% *Case examples* -% *Case 1: All writers are up* -% -% $$\gamma =\frac{\frac{10}{1}}{\frac{1}{1}}=10$$ -% -% *Case 2: All erasers are up* -% -% $$\gamma =\frac{\frac{1}{10}}{\frac{1}{1}}=0\ldotp 1$$ -% -% *Case 3: Writers are up and erasers are down* -% -% $$\gamma =\frac{\frac{10}{1}}{\frac{1}{10}}=100$$ -% -% *Case 4: Erasers are up and writers are down* -% -% $$\gamma =\frac{\frac{1}{10}}{\frac{10}{1}}=0\ldotp 01$$ -% Compute metabolic flux profiles -% Now let's compute the data using the model. The data will automatically be -% saved. +% Assign values of parameters for the iMAT algorithm. + +% Set up hyperparameters for the linear programming section +hyperparams.eps = []; hyperparams.isgenes = true; +hyperparams.kap = []; hyperparams.eps2 = []; +hyperparams.rho = []; hyperparams.pfba = false; +hyperparams.kap2 = []; % Demand reactions flux = cell(length(dm_reactions), 1); @@ -340,4 +292,4 @@ flux{i, 1} = fluxes; grate{i, 1} = grates; save(fileName, 'flux', 'grate', 'j', 'i', '-append'); -end \ No newline at end of file +end diff --git a/srv/matlab/CBM/ccle_batch.sh b/srv/matlab/CBM/ccle_batch.sh new file mode 100644 index 0000000..1b2ef1f --- /dev/null +++ b/srv/matlab/CBM/ccle_batch.sh @@ -0,0 +1,16 @@ +#!/bin/bash +#SBATCH --job-name=ccle_cbm1 +#SBATCH --mail-user=scampit@umich.edu +#SBATCH --mail-type=BEGIN,END,FAIL +#SBATCH --output=%x-%j.out +#SBATCH --error=%x-%j.err +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=1 +#SBATCH --cpus-per-task=16 +#SBATCH --time=03-00:00:00 +#SBATCH --account=lsa1 +#SBATCH --partition=standard + +module load matlab +matlab -nodisplay -r "CancerCellLineModels ; exit" + diff --git a/srv/matlab/CBM/ccle_cbm1-13095669.err b/srv/matlab/CBM/ccle_cbm1-13095669.err new file mode 100644 index 0000000..eed0360 --- /dev/null +++ b/srv/matlab/CBM/ccle_cbm1-13095669.err @@ -0,0 +1,9 @@ +{'initCobraToolbox' is not found in the current folder or on the MATLAB path, +but exists in: + /nfs/turbo/umms-csriram/scampit/Software/cobratoolbox + +Change the MATLAB current folder or add its folder to the MATLAB path. + +Error in CancerCellLineModels (line 19) +initCobraToolbox; changeCobraSolver('gurobi', 'all'); +} diff --git a/srv/matlab/CBM/ccle_cbm1-13095669.out b/srv/matlab/CBM/ccle_cbm1-13095669.out new file mode 100644 index 0000000..213dd09 --- /dev/null +++ b/srv/matlab/CBM/ccle_cbm1-13095669.out @@ -0,0 +1,10 @@ + + < M A T L A B (R) > + Copyright 1984-2018 The MathWorks, Inc. + R2018b (9.5.0.944444) 64-bit (glnxa64) + August 28, 2018 + + +To get started, type doc. +For product information, visit www.mathworks.com. + diff --git a/srv/python/ml/nonlinear_regression.py b/srv/python/ml/nonlinear_regression.py index 0ab3da4..cecf904 100644 --- a/srv/python/ml/nonlinear_regression.py +++ b/srv/python/ml/nonlinear_regression.py @@ -29,9 +29,6 @@ GCP = pd.read_excel(gcp_path, 'All Ratios') MET = pd.read_csv(met_path) -print(GCP.shape) -print(MET.shape) - """To preprocess the data, we'll do a couple of things, including: * Match by cell lines * Sort by index @@ -46,8 +43,6 @@ GCP = GCP.sort_values(by=['index']) MET = MET.sort_values(by=['index']) -print(GCP.shape) -print(MET.shape) cell_lines = GCP['index'].values gcpcol_to_drop = ['index'] @@ -55,8 +50,6 @@ GCP = GCP.drop(labels=gcpcol_to_drop, axis=1) MET = MET.drop(labels=metcol_to_drop, axis=1) -print(GCP.shape) -print(MET.shape) """Save the column names, which will be used later when constructing dataframes for evaluating model performance. @@ -87,21 +80,6 @@ GCP_norm, MET_norm, test_size=0.3, random_state=0 ) -"""Print shape of $X_{train}$ and $Y_{train}$.""" - -print(GCP_norm.shape) -print(MET_norm.shape) -print(Xtrain.shape) -print(Ytrain.shape) -print(Xval.shape) -print(Yval.shape) - -print(np.sum(Xtrain == np.inf)) -print(np.sum(Xtrain == -np.inf)) -print(np.sum(Xtrain == np.NaN)) -print(np.sum(Ytrain == np.inf)) -print(np.sum(Ytrain == -np.inf)) -print(np.sum(Ytrain == np.NaN)) """## 3-fold cross validation for non-linear regressor selection Now let's train a bunch of non-linear regressors and evaluate their performance. @@ -178,6 +156,9 @@ """ from sklearn.model_selection import KFold +from sklearn.model_selection import KFold +from time import sleep +import progressbar # Set the kfold operator to split 3 times with shuffle kfold = KFold(n_splits=3, @@ -188,24 +169,28 @@ opt1 = BayesSearchCV( estimator=RandomForestRegressor(), search_spaces=rf_params, - n_iter=30, - n_jobs=4, cv=kfold, + n_iter=30, + n_jobs=-1, random_state=0 ) +bar.start() # Construct univariate random forest models and append to mdls list mdls = [] +model_path='/nfs/turbo/umms-csriram/scampit/Data/Models/GCP2Met/rf.pkl' +print("Starting random forest hyperparameter optimization and cross validation") for i in range(Ytrain.shape[1]): - _ = opt1.fit(Xtrain, Ytrain) - mdls.append(opt1) + _ = opt1.fit(Xtrain, Ytrain[:, i]) + mdls.append(opt1) -"""### Save RF GCP -> MET model -Ensure model persistence by saving the serialized version of the model -""" - -model_path='/nfs/turbo/umms-csriram/scampit/Data/Models/GCP2Met/rf.pkl' -dump(mdls, model_path) + model_path='/home/scampit/Data/Models/GCP2Met/rf.pkl' + dump(res=mdls, filename=model_path) + + bar.update(i+1) + sleep(0.1) +print("Finished random forest hyperparameter optimization and cross validation") +bar.finish() """### Gradient boosting Now let's train the remaining GCP -> MET models and save them as well. @@ -215,9 +200,9 @@ opt2 = BayesSearchCV( estimator=GradientBoostingRegressor(), search_spaces=gb_params, - n_iter=30, - n_jobs=4, cv=kfold, + n_iter=30, + n_jobs=-1, random_state=0 ) @@ -236,9 +221,9 @@ opt3 = BayesSearchCV( estimator=ExtraTreesRegressor(), search_spaces=et_params, - n_iter=30, - n_jobs=4, cv=kfold, + n_iter=30, + n_jobs=-1, random_state=0 ) @@ -257,8 +242,9 @@ opt4 = BayesSearchCV( estimator=xgb.XGBRegressor(), search_spaces=xgb_params, - n_iter=30, cv=kfold, + n_iter=30, + n_jobs=-1, random_state=0 ) @@ -323,21 +309,21 @@ def train_models(models, params, Xtrain, Ytrain, kfold, filename): """ for i in range(len(models)): + model_path = filename[i] opt = BayesSearchCV( estimator=models[i], search_spaces=params[i], - n_iter=30, cv=kfold, - random_state=0 + n_iter=30, + n_jobs=-1, + random_state=0 ) mdls =[] for j in range(Ytrain.shape[1]): _ = opt.fit(Xtrain, Ytrain[:, j]) mdls.append(opt) - - model_path = filename[i] - dump(mdls, model_path) + dump(mdls, model_path) """Finally, let's train the models.""" From df87ecab019eb9d08639dcfc094e316e5b92a9d2 Mon Sep 17 00:00:00 2001 From: narnij Date: Wed, 7 Oct 2020 14:32:02 -0400 Subject: [PATCH 07/18] modify function calculate_pvalues and variables' name, add docstring for function --- src/python/EDA/MET2GCP_CORR.ipynb | 1618 +++++++++++------------------ 1 file changed, 596 insertions(+), 1022 deletions(-) diff --git a/src/python/EDA/MET2GCP_CORR.ipynb b/src/python/EDA/MET2GCP_CORR.ipynb index 79f1461..5c6f257 100644 --- a/src/python/EDA/MET2GCP_CORR.ipynb +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -323,9 +323,9 @@ } ], "source": [ - "metabolites = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", + "mt = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", "print('\\n\\nmd after deleting column\\n--------------')\n", - "print(metabolites)" + "print(mt)" ] }, { @@ -768,8 +768,8 @@ } ], "source": [ - "result = metabolites.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", - "result.head()" + "merge_tb = mt.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", + "merge_tb.head()" ] }, { @@ -849,11 +849,11 @@ } ], "source": [ - "metabolites.info()\n", + "mt.info()\n", "print('\\n')\n", "hm.info()\n", "print('\\n')\n", - "result.info()" + "merge_tb.info()" ] }, { @@ -1077,8 +1077,8 @@ } ], "source": [ - "left = result.iloc[:,1:226]\n", - "left.head()" + "metabolites = merge_tb.iloc[:,1:226]\n", + "metabolites.head()" ] }, { @@ -1296,8 +1296,8 @@ } ], "source": [ - "right = result.iloc[:,227:269]\n", - "right.head()" + "histone_markers = merge_tb.iloc[:,227:269]\n", + "histone_markers.head()" ] }, { @@ -1314,7 +1314,7 @@ "metadata": {}, "outputs": [], "source": [ - "correlation = result.corr(method ='pearson')\n", + "correlation = merge_tb.corr(method ='pearson')\n", "correlation.to_csv('correlation.csv')" ] }, @@ -1322,24 +1322,6 @@ "cell_type": "code", "execution_count": 9, "metadata": {}, - "outputs": [], - "source": [ - "corr = pd.concat([left, right], axis=1, keys=['left', 'right']).corr().loc['left', 'right']" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [], - "source": [ - "corr.to_csv('corr.csv')" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": {}, "outputs": [ { "data": { @@ -1362,609 +1344,452 @@ " \n", " \n", " \n", - " 2-aminoadipate\n", - " 3-phosphoglycerate\n", - " Alpha-glycerophosphate\n", - " 4-pyridoxate\n", - " Aconitate\n", - " Adenine\n", - " Adipate\n", - " Alpha-ketoglutarate\n", - " AMP\n", - " Citrate\n", + " H3K4me0\n", + " H3K4me1\n", + " H3K4me2\n", + " H3K4ac1\n", + " H3K9me0K14ac0\n", + " H3K9me1K14ac0\n", + " H3K9me2K14ac0\n", + " H3K9me3K14ac0\n", + " H3K9ac1K14ac0\n", + " H3K9me0K14ac1\n", " ...\n", - " C56:8 TAG\n", - " C56:7 TAG\n", - " C56:6 TAG\n", - " C56:5 TAG\n", - " C56:4 TAG\n", - " C56:3 TAG\n", - " C56:2 TAG\n", - " C58:8 TAG\n", - " C58:7 TAG\n", - " C58:6 TAG\n", + " H3K27ac1K36me0\n", + " H3K27ac1K36me1\n", + " H3K27ac1K36me2\n", + " H3K27ac1K36me3\n", + " H3.3K27me0K36me0\n", + " H3K56me0\n", + " H3K56me1\n", + " H3K79me0\n", + " H3K79me1\n", + " H3K79me2\n", " \n", " \n", " \n", " \n", - " H3K4me0\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " ...\n", - " NaN\n", - " 0.0051\n", - " 0.0017\n", - " 0.0014\n", - " 0.0015\n", - " 0.0155\n", - " 0.0132\n", - " 0.0494\n", - " 0.017\n", - " 0.0085\n", + " 2-aminoadipate\n", + " 0.010580\n", + " -0.002126\n", + " -0.041193\n", + " -0.013648\n", + " 0.050923\n", + " 0.008836\n", + " -0.004897\n", + " -0.026113\n", + " 0.115304\n", + " 0.008429\n", + " ...\n", + " 0.005171\n", + " 0.072125\n", + " 0.102133\n", + " 0.040594\n", + " -0.047334\n", + " -0.015090\n", + " 0.038496\n", + " 0.026004\n", + " 0.021895\n", + " 0.009092\n", " \n", " \n", - " H3K4me1\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " 0.0135\n", - " NaN\n", - " NaN\n", - " 0.01\n", - " 0.0289\n", - " NaN\n", - " ...\n", - " 0.0009\n", - " 0.0004\n", - " 0.0004\n", - " 0.0008\n", - " 0.0027\n", - " 0.0056\n", - " 0.0008\n", - " 0.001\n", - " 0.0031\n", - " 0.0004\n", + " 3-phosphoglycerate\n", + " -0.001581\n", + " -0.019890\n", + " -0.071459\n", + " -0.084018\n", + " -0.017795\n", + " -0.053068\n", + " -0.064875\n", + " 0.090798\n", + " 0.034091\n", + " -0.036035\n", + " ...\n", + " 0.078900\n", + " 0.093404\n", + " 0.090150\n", + " 0.026673\n", + " 0.027275\n", + " -0.053514\n", + " -0.011799\n", + " -0.041461\n", + " -0.028518\n", + " -0.009319\n", " \n", " \n", - " H3K4me2\n", - " NaN\n", - " NaN\n", - " 0.0012\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " ...\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", + " Alpha-glycerophosphate\n", + " -0.002453\n", + " -0.045434\n", + " 0.087097\n", + " 0.124921\n", + " -0.046795\n", + " -0.090670\n", + " -0.040877\n", + " -0.059714\n", + " 0.002468\n", + " 0.093690\n", + " ...\n", + " 0.093395\n", + " 0.051769\n", + " 0.050861\n", + " 0.108437\n", + " -0.126376\n", + " -0.050834\n", + " 0.081335\n", + " -0.069509\n", + " -0.054641\n", + " -0.010631\n", " \n", " \n", - " H3K4ac1\n", - " NaN\n", - " NaN\n", - " 0.0002\n", - " NaN\n", - " NaN\n", - " NaN\n", - " 0.0342\n", - " NaN\n", - " NaN\n", - " NaN\n", - " ...\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", + " 4-pyridoxate\n", + " -0.037425\n", + " 0.042511\n", + " 0.057534\n", + " 0.050476\n", + " -0.044778\n", + " -0.064867\n", + " 0.001037\n", + " -0.042040\n", + " -0.047889\n", + " 0.013349\n", + " ...\n", + " -0.017766\n", + " -0.020870\n", + " -0.003874\n", + " 0.007819\n", + " 0.004127\n", + " -0.003100\n", + " 0.010450\n", + " 0.049615\n", + " 0.011765\n", + " 0.042426\n", " \n", " \n", - " H3K9me0K14ac0\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " 0.0153\n", - " 0.0193\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " ...\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " 0.0165\n", - " 0.0305\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", + " Aconitate\n", + " -0.010916\n", + " 0.062242\n", + " -0.017422\n", + " -0.047795\n", + " 0.045195\n", + " 0.042865\n", + " -0.034142\n", + " 0.093691\n", + " 0.071020\n", + " -0.041497\n", + " ...\n", + " 0.009039\n", + " 0.048717\n", + " 0.066045\n", + " 0.035413\n", + " -0.009440\n", + " 0.005705\n", + " -0.041541\n", + " -0.042933\n", + " -0.030498\n", + " -0.005861\n", " \n", " \n", - " H3K9me1K14ac0\n", - " NaN\n", - " NaN\n", - " 0.0437\n", - " NaN\n", - " NaN\n", - " 0.0076\n", - " NaN\n", - " NaN\n", - " 0.0006\n", - " NaN\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", + " ...\n", " ...\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", " \n", " \n", - " H3K9me2K14ac0\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " 0.0008\n", - " NaN\n", - " ...\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", - " NaN\n", + " C56:3 TAG\n", + " -0.092032\n", + " -0.124924\n", + " -0.038686\n", + " 0.015128\n", + " -0.082022\n", + " -0.068769\n", + " -0.032480\n", + " -0.085301\n", + " -0.100181\n", + " -0.033661\n", + " ...\n", + " -0.045226\n", + " -0.086836\n", + " -0.124022\n", + " -0.067308\n", + " -0.006703\n", + " -0.063079\n", + " 0.074371\n", + " -0.052006\n", + " -0.008740\n", + " -0.021745\n", " \n", " \n", - " H3K9me3K14ac0\n", - " NaN\n", - " 0.0027\n", - " NaN\n", - " NaN\n", - " 0.0102\n", - " 0.0172\n", - " 0.0372\n", - " NaN\n", - " 0\n", - " NaN\n", - " ...\n", - " 0.0025\n", - " 0.0384\n", - 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225 rows × 42 columns

\n", + "" + ], + "text/plain": [ + " H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 \\\n", + "2-aminoadipate 0.010580 -0.002126 -0.041193 -0.013648 0.050923 \n", + "3-phosphoglycerate -0.001581 -0.019890 -0.071459 -0.084018 -0.017795 \n", + "Alpha-glycerophosphate -0.002453 -0.045434 0.087097 0.124921 -0.046795 \n", + "4-pyridoxate -0.037425 0.042511 0.057534 0.050476 -0.044778 \n", + "Aconitate -0.010916 0.062242 -0.017422 -0.047795 0.045195 \n", + "... ... ... ... ... ... \n", + "C56:3 TAG -0.092032 -0.124924 -0.038686 0.015128 -0.082022 \n", + "C56:2 TAG -0.082580 -0.127105 -0.011321 -0.012633 -0.064240 \n", + "C58:8 TAG -0.022876 -0.121581 0.024798 0.007220 -0.019974 \n", + "C58:7 TAG -0.037326 -0.115441 0.029761 0.016484 -0.019208 \n", + "C58:6 TAG -0.055070 -0.133468 0.033982 0.016396 -0.052941 \n", + "\n", + " H3K9me1K14ac0 H3K9me2K14ac0 H3K9me3K14ac0 \\\n", + "2-aminoadipate 0.008836 -0.004897 -0.026113 \n", + "3-phosphoglycerate -0.053068 -0.064875 0.090798 \n", + "Alpha-glycerophosphate -0.090670 -0.040877 -0.059714 \n", + "4-pyridoxate -0.064867 0.001037 -0.042040 \n", + "Aconitate 0.042865 -0.034142 0.093691 \n", + "... ... ... ... \n", + "C56:3 TAG -0.068769 -0.032480 -0.085301 \n", + "C56:2 TAG -0.072285 -0.058981 -0.118642 \n", + "C58:8 TAG -0.020388 0.022385 -0.080380 \n", + "C58:7 TAG -0.009688 0.013548 -0.065745 \n", + "C58:6 TAG -0.067330 0.007472 -0.107336 \n", + "\n", + " H3K9ac1K14ac0 H3K9me0K14ac1 ... H3K27ac1K36me0 \\\n", + "2-aminoadipate 0.115304 0.008429 ... 0.005171 \n", + "3-phosphoglycerate 0.034091 -0.036035 ... 0.078900 \n", + "Alpha-glycerophosphate 0.002468 0.093690 ... 0.093395 \n", + "4-pyridoxate -0.047889 0.013349 ... -0.017766 \n", + "Aconitate 0.071020 -0.041497 ... 0.009039 \n", + "... ... ... ... ... \n", + "C56:3 TAG -0.100181 -0.033661 ... -0.045226 \n", + "C56:2 TAG -0.077662 0.027446 ... -0.026863 \n", + "C58:8 TAG -0.158414 -0.002622 ... 0.009838 \n", + "C58:7 TAG -0.141172 -0.010678 ... -0.000221 \n", + "C58:6 TAG -0.155054 -0.002735 ... -0.018373 \n", + "\n", + " H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "2-aminoadipate 0.072125 0.102133 0.040594 \n", + "3-phosphoglycerate 0.093404 0.090150 0.026673 \n", + "Alpha-glycerophosphate 0.051769 0.050861 0.108437 \n", + "4-pyridoxate -0.020870 -0.003874 0.007819 \n", + "Aconitate 0.048717 0.066045 0.035413 \n", + "... ... ... ... \n", + "C56:3 TAG -0.086836 -0.124022 -0.067308 \n", + "C56:2 TAG -0.051468 -0.096133 -0.039034 \n", + "C58:8 TAG -0.062912 -0.114602 -0.066195 \n", + "C58:7 TAG -0.079922 -0.124879 -0.057009 \n", + "C58:6 TAG -0.078219 -0.126067 -0.056868 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 \\\n", + "2-aminoadipate -0.047334 -0.015090 0.038496 0.026004 \n", + "3-phosphoglycerate 0.027275 -0.053514 -0.011799 -0.041461 \n", + "Alpha-glycerophosphate -0.126376 -0.050834 0.081335 -0.069509 \n", + "4-pyridoxate 0.004127 -0.003100 0.010450 0.049615 \n", + "Aconitate -0.009440 0.005705 -0.041541 -0.042933 \n", + "... ... ... ... ... \n", + "C56:3 TAG -0.006703 -0.063079 0.074371 -0.052006 \n", + "C56:2 TAG -0.074956 -0.045601 0.065746 -0.030144 \n", + "C58:8 TAG 0.042674 -0.015420 0.075143 0.036103 \n", + "C58:7 TAG 0.026002 -0.017772 0.088506 0.016925 \n", + "C58:6 TAG 0.014647 -0.053912 0.049771 -0.003481 \n", + "\n", + " H3K79me1 H3K79me2 \n", + "2-aminoadipate 0.021895 0.009092 \n", + "3-phosphoglycerate -0.028518 -0.009319 \n", + "Alpha-glycerophosphate -0.054641 -0.010631 \n", + "4-pyridoxate 0.011765 0.042426 \n", + "Aconitate -0.030498 -0.005861 \n", + "... ... ... \n", + "C56:3 TAG -0.008740 -0.021745 \n", + "C56:2 TAG -0.025248 -0.046129 \n", + "C58:8 TAG -0.052345 -0.055305 \n", + "C58:7 TAG -0.071363 -0.045839 \n", + "C58:6 TAG -0.081317 -0.061907 \n", + "\n", + "[225 rows x 42 columns]" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "corr = pd.concat([metabolites, histone_markers], axis=1, keys=['metabolites', 'histone_markers']).corr().loc['metabolites', 'histone_markers']\n", + "corr" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "corr.to_csv('corr.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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H3K4me0H3K4me1H3K4me2H3K4ac1H3K9me0K14ac0H3K9me1K14ac0H3K9me2K14ac0H3K9me3K14ac0H3K9ac1K14ac0H3K9me0K14ac1...H3K27ac1K36me0H3K27ac1K36me1H3K27ac1K36me2H3K27ac1K36me3H3.3K27me0K36me0H3K56me0H3K56me1H3K79me0H3K79me1H3K79me2
H3K27me1K36me1NaN2-aminoadipateNaNNaNNaNNaNNaNNaN0.0391NaN...NaNNaN
H3K27me1K36me2NaNNaNNaNNaNNaNNaNNaN0.0419NaNNaN...0.00250.02940.00110.00390.01160.00930.01090.01760.02640.0031
H3K27me1K36me3NaNNaN0.03NaN0.0484NaNNaNNaN0.00120.0177...0.00860.00040.00080.000200.00050.00090.00220.00380.0005
H3K27me2K36me03-phosphoglycerateNaNNaNNaNNaNNaNNaN0.0027NaN0.0409NaN...NaNNaNNaN0.04650.01070.0061NaNNaNNaNNaN
H3K27me2K36me1NaNNaNAlpha-glycerophosphateNaNNaN0.00120.0002NaN0.00420.0437NaNNaNNaN0.00780.0077...0.03080.00550.00440.00070.0015NaNNaN0.01240.03650.0125
H3K27me2K36me2NaNNaNNaNNaNNaNNaN0.0154NaNNaN0.01320.0031NaN...0.0293NaN0.00720.01470.00220.00150.02480.01560.00290.01610.00370.04340.032
H3K27me3K36me04-pyridoxateNaNNaNNaNNaN
H3K27me3K36me1NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN...NaNNaNNaN0.02720.0202NaNNaNNaNNaNNaN
H3K27ac1K36me0NaN0.0465NaNNaNAconitateNaN0.0135NaNNaN0.0153NaNNaN0.01020.0016NaN...NaNNaN
H3K27ac1K36me1NaN0.0107NaNNaNNaNNaNNaN0.0415NaNNaN...............................................................NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN
H3K27ac1K36me2NaN0.0061NaNNaNNaNNaNNaN0.0064NaNNaN...0.0209NaN0.0166NaNNaNNaNNaN0.04730.04530.032
H3K27ac1K36me3NaNNaN0.0132NaNC56:3 TAG0.01550.0056NaNNaN0.0305NaNNaN0.002NaNNaN...NaN
H3.3K27me0K36me0C56:2 TAG0.01320.0008NaNNaN0.0031NaNNaNNaN0.00070.0015NaN0NaN...NaNNaNNaNNaNNaNNaN0.0232NaNNaNNaN
H3K56me0NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN...NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN
H3K56me1NaNNaN0.0293C58:8 TAG0.04940.001NaNNaNNaNNaNNaNNaN0.0018NaN...NaNNaNNaNNaN0.0473NaNNaNNaN0.03850.0205NaN
H3K79me0NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN...NaNNaNNaNNaNNaNNaNNaNNaNNaNNaN
H3K79me1NaNC58:7 TAG0.0170.0031NaN0.0434NaNNaNNaNNaNNaN0.04150.0026NaN...NaNNaN0.0453NaNNaNNaNNaNNaN0.0205NaNNaNNaN
H3K79me2C58:6 TAG0.00850.0004NaNNaN0.032NaNNaN0.0313NaN0.03520.00820.00680.0003NaN...NaNNaNNaN0.032NaNNaNNaN
\n", - "

42 rows × 225 columns

\n", + "

225 rows × 42 columns

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" ], "text/plain": [ - " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate \\\n", - "H3K4me0 NaN NaN NaN \n", - "H3K4me1 NaN NaN NaN \n", - "H3K4me2 NaN NaN 0.0012 \n", - "H3K4ac1 NaN NaN 0.0002 \n", - "H3K9me0K14ac0 NaN NaN NaN \n", - "H3K9me1K14ac0 NaN NaN 0.0437 \n", - "H3K9me2K14ac0 NaN NaN NaN \n", - "H3K9me3K14ac0 NaN 0.0027 NaN \n", - "H3K9ac1K14ac0 0.0391 NaN NaN \n", - "H3K9me0K14ac1 NaN NaN 0.0077 \n", - "H3K9me1K14ac1 NaN NaN 0.0017 \n", - "H3K9me2K14ac1 NaN NaN 0.002 \n", - "H3K9me3K14ac1 NaN NaN 0.0127 \n", - "H3K9ac1K14ac1 NaN NaN NaN \n", - "H3K18ac0K23ac0 NaN NaN NaN \n", - "H3K18ac1K23ac0 NaN NaN NaN \n", - "H3K18ac0K23ac1 NaN NaN 0.0003 \n", - "H3K18ac1K23ac1 NaN NaN 0.0032 \n", - "H3K18ac0K23ub1 NaN NaN NaN \n", - "H3K27me0K36me0 NaN NaN NaN \n", - "H3K27me0K36me1 NaN NaN NaN \n", - "H3K27me0K36me2 NaN NaN 0.0018 \n", - "H3K27me0K36me3 NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN \n", - "H3K27me1K36me2 NaN NaN NaN \n", - "H3K27me1K36me3 NaN NaN 0.03 \n", - "H3K27me2K36me0 NaN NaN NaN \n", - "H3K27me2K36me1 NaN NaN NaN \n", - "H3K27me2K36me2 NaN NaN NaN \n", - "H3K27me3K36me0 NaN NaN NaN \n", - "H3K27me3K36me1 NaN NaN NaN \n", - "H3K27ac1K36me0 NaN 0.0465 NaN \n", - "H3K27ac1K36me1 NaN 0.0107 NaN \n", - "H3K27ac1K36me2 NaN 0.0061 NaN \n", - "H3K27ac1K36me3 NaN NaN 0.0132 \n", - "H3.3K27me0K36me0 NaN NaN 0.0031 \n", - "H3K56me0 NaN NaN NaN \n", - "H3K56me1 NaN NaN 0.0293 \n", - "H3K79me0 NaN NaN NaN \n", - "H3K79me1 NaN NaN 0.0434 \n", - "H3K79me2 NaN NaN 0.032 \n", + " H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 \\\n", + "2-aminoadipate NaN NaN NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN NaN NaN NaN \n", + "Alpha-glycerophosphate NaN NaN 0.0012 0.0002 NaN \n", + "4-pyridoxate NaN NaN NaN NaN NaN \n", + "Aconitate NaN 0.0135 NaN NaN 0.0153 \n", + "... ... ... ... ... ... \n", + "C56:3 TAG 0.0155 0.0056 NaN NaN 0.0305 \n", + "C56:2 TAG 0.0132 0.0008 NaN NaN NaN \n", + "C58:8 TAG 0.0494 0.001 NaN NaN NaN \n", + "C58:7 TAG 0.017 0.0031 NaN NaN NaN \n", + "C58:6 TAG 0.0085 0.0004 NaN NaN NaN \n", + "\n", + " H3K9me1K14ac0 H3K9me2K14ac0 H3K9me3K14ac0 \\\n", + "2-aminoadipate NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN 0.0027 \n", + "Alpha-glycerophosphate 0.0437 NaN NaN \n", + "4-pyridoxate NaN NaN NaN \n", + "Aconitate NaN NaN 0.0102 \n", + "... ... ... ... \n", + "C56:3 TAG NaN NaN 0.002 \n", + "C56:2 TAG NaN NaN 0.0015 \n", + "C58:8 TAG NaN NaN NaN \n", + "C58:7 TAG NaN NaN NaN \n", + "C58:6 TAG NaN NaN 0.0068 \n", "\n", - " 4-pyridoxate Aconitate Adenine Adipate Alpha-ketoglutarate \\\n", - "H3K4me0 NaN NaN NaN NaN NaN \n", - "H3K4me1 NaN 0.0135 NaN NaN 0.01 \n", - "H3K4me2 NaN NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN NaN 0.0342 NaN \n", - "H3K9me0K14ac0 NaN 0.0153 0.0193 NaN NaN \n", - "H3K9me1K14ac0 NaN NaN 0.0076 NaN NaN \n", - "H3K9me2K14ac0 NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac0 NaN 0.0102 0.0172 0.0372 NaN \n", - "H3K9ac1K14ac0 NaN 0.0016 0.0005 NaN NaN \n", - "H3K9me0K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9me1K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac1 NaN NaN 0.0456 NaN NaN \n", - "H3K9me3K14ac1 NaN NaN NaN NaN NaN \n", - "H3K9ac1K14ac1 NaN 0.0335 NaN NaN NaN \n", - "H3K18ac0K23ac0 NaN NaN 0.034 NaN NaN \n", - "H3K18ac1K23ac0 NaN NaN NaN NaN 0.0239 \n", - "H3K18ac0K23ac1 NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac1 NaN NaN NaN NaN NaN \n", - "H3K18ac0K23ub1 NaN 0.0075 NaN 0.016 NaN \n", - "H3K27me0K36me0 NaN NaN NaN 0.0368 NaN \n", - "H3K27me0K36me1 NaN NaN NaN NaN NaN \n", - "H3K27me0K36me2 NaN NaN 0.0021 NaN NaN \n", - "H3K27me0K36me3 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN NaN NaN \n", - "H3K27me1K36me2 NaN NaN NaN NaN 0.0419 \n", - "H3K27me1K36me3 NaN 0.0484 NaN NaN NaN \n", - "H3K27me2K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me2K36me1 NaN NaN 0.0042 NaN NaN \n", - "H3K27me2K36me2 NaN NaN NaN 0.0154 NaN \n", - "H3K27me3K36me0 NaN NaN NaN NaN NaN \n", - "H3K27me3K36me1 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me0 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me1 NaN NaN NaN NaN 0.0415 \n", - "H3K27ac1K36me2 NaN NaN NaN NaN 0.0064 \n", - "H3K27ac1K36me3 NaN NaN NaN NaN NaN \n", - "H3.3K27me0K36me0 NaN NaN NaN 0.0007 NaN \n", - "H3K56me0 NaN NaN NaN NaN NaN \n", - "H3K56me1 NaN NaN NaN NaN NaN \n", - "H3K79me0 NaN NaN NaN NaN NaN \n", - "H3K79me1 NaN NaN NaN NaN NaN \n", - "H3K79me2 NaN NaN 0.0313 NaN 0.0352 \n", + " H3K9ac1K14ac0 H3K9me0K14ac1 ... H3K27ac1K36me0 \\\n", + "2-aminoadipate 0.0391 NaN ... NaN \n", + "3-phosphoglycerate NaN NaN ... 0.0465 \n", + "Alpha-glycerophosphate NaN 0.0077 ... NaN \n", + "4-pyridoxate NaN NaN ... NaN \n", + "Aconitate 0.0016 NaN ... NaN \n", + "... ... ... ... ... \n", + "C56:3 TAG NaN NaN ... NaN \n", + "C56:2 TAG NaN NaN ... NaN \n", + "C58:8 TAG 0.0018 NaN ... NaN \n", + "C58:7 TAG 0.0026 NaN ... NaN \n", + "C58:6 TAG 0.0003 NaN ... NaN \n", "\n", - " AMP Citrate ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG \\\n", - "H3K4me0 NaN NaN ... NaN 0.0051 0.0017 0.0014 \n", - "H3K4me1 0.0289 NaN ... 0.0009 0.0004 0.0004 0.0008 \n", - "H3K4me2 NaN NaN ... NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN ... NaN NaN NaN NaN \n", - "H3K9me0K14ac0 NaN NaN ... NaN NaN NaN NaN \n", - "H3K9me1K14ac0 0.0006 NaN ... NaN NaN NaN NaN \n", - "H3K9me2K14ac0 0.0008 NaN ... 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NaN NaN NaN NaN \n", + " H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "2-aminoadipate NaN NaN NaN \n", + "3-phosphoglycerate 0.0107 0.0061 NaN \n", + "Alpha-glycerophosphate NaN NaN 0.0132 \n", + "4-pyridoxate NaN NaN NaN \n", + "Aconitate NaN NaN NaN \n", + "... ... ... ... \n", + "C56:3 TAG NaN NaN NaN \n", + "C56:2 TAG NaN NaN NaN \n", + "C58:8 TAG NaN 0.0473 NaN \n", + "C58:7 TAG NaN 0.0453 NaN \n", + "C58:6 TAG NaN 0.032 NaN \n", "\n", - " C56:4 TAG C56:3 TAG C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", - "H3K4me0 0.0015 0.0155 0.0132 0.0494 0.017 0.0085 \n", - "H3K4me1 0.0027 0.0056 0.0008 0.001 0.0031 0.0004 \n", - "H3K4me2 NaN NaN NaN NaN NaN NaN \n", - "H3K4ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me0K14ac0 0.0165 0.0305 NaN NaN NaN NaN \n", - "H3K9me1K14ac0 NaN NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac0 NaN NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac0 0.0001 0.002 0.0015 NaN NaN 0.0068 \n", - "H3K9ac1K14ac0 0.0446 NaN NaN 0.0018 0.0026 0.0003 \n", - "H3K9me0K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me1K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me2K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9me3K14ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K9ac1K14ac1 NaN NaN NaN 0.0004 0.0005 0.0006 \n", - "H3K18ac0K23ac0 0.0109 NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac0 0.0205 NaN 0.0164 0.0137 0.0068 0.0054 \n", - "H3K18ac0K23ac1 NaN NaN NaN NaN NaN NaN \n", - "H3K18ac1K23ac1 NaN NaN NaN 0.0082 0.0104 0.0181 \n", - "H3K18ac0K23ub1 NaN NaN NaN 0.0158 0.0215 NaN \n", - "H3K27me0K36me0 NaN NaN NaN 0.0493 NaN NaN \n", - "H3K27me0K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27me0K36me2 0.0013 NaN NaN 0.003 0.008 0.0056 \n", - "H3K27me0K36me3 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27me1K36me2 0.0116 0.0093 0.0109 0.0176 0.0264 0.0031 \n", - "H3K27me1K36me3 0 0.0005 0.0009 0.0022 0.0038 0.0005 \n", - "H3K27me2K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me2K36me1 0.0015 NaN NaN 0.0124 0.0365 0.0125 \n", - "H3K27me2K36me2 0.0015 0.0248 0.0156 0.0029 0.0161 0.0037 \n", - "H3K27me3K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27me3K36me1 0.0202 NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me0 NaN NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me1 NaN NaN NaN NaN NaN NaN \n", - "H3K27ac1K36me2 NaN NaN NaN 0.0473 0.0453 0.032 \n", - "H3K27ac1K36me3 NaN NaN NaN NaN NaN NaN \n", - "H3.3K27me0K36me0 NaN NaN 0.0232 NaN NaN NaN \n", - "H3K56me0 NaN NaN NaN NaN NaN NaN \n", - "H3K56me1 NaN NaN NaN 0.0385 0.0205 NaN \n", - "H3K79me0 NaN NaN NaN NaN NaN NaN \n", - "H3K79me1 NaN NaN NaN NaN NaN NaN \n", - "H3K79me2 NaN NaN NaN NaN NaN NaN \n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 \\\n", + "2-aminoadipate NaN NaN NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN NaN NaN NaN \n", + "Alpha-glycerophosphate 0.0031 NaN 0.0293 NaN 0.0434 \n", + "4-pyridoxate NaN NaN NaN NaN NaN \n", + "Aconitate NaN NaN NaN NaN NaN \n", + "... ... ... ... ... ... \n", + "C56:3 TAG NaN NaN NaN NaN NaN \n", + "C56:2 TAG 0.0232 NaN NaN NaN NaN \n", + "C58:8 TAG NaN NaN 0.0385 NaN NaN \n", + "C58:7 TAG NaN NaN 0.0205 NaN NaN \n", + "C58:6 TAG NaN NaN NaN NaN NaN \n", "\n", - "[42 rows x 225 columns]" + " H3K79me2 \n", + "2-aminoadipate NaN \n", + "3-phosphoglycerate NaN \n", + "Alpha-glycerophosphate 0.032 \n", + "4-pyridoxate NaN \n", + "Aconitate NaN \n", + "... ... \n", + "C56:3 TAG NaN \n", + "C56:2 TAG NaN \n", + "C58:8 TAG NaN \n", + "C58:7 TAG NaN \n", + "C58:6 TAG NaN \n", + "\n", + "[225 rows x 42 columns]" ] }, "execution_count": 11, @@ -2585,27 +2145,41 @@ } ], "source": [ - "def calculate_pvalues(df,left,right):\n", + "def calculate_pvalues(df,mt,hm):\n", + " \"\"\"\n", + " :param df: A pandas dataframe containing the merged table of \"CCLE metabolomics dataset\" and \"GCP_proteomics_remapped\". Rows correspond to X, Columns correspond to Y.\n", + " :param mt: A pandas dataframe containing just the metabolites portion of the merged table.\n", + " :param hm: A pandas dataframe containing just the histone markers portion of the mergerd table.\n", + " :return newpvalues: A pandas dataframe containg correlations's p-values that are less or equal to 0.05\n", + " \n", + " \"\"\"\n", " df = df.dropna()._get_numeric_data()\n", " dfcols = pd.DataFrame(columns=df.columns)\n", - " df1 = left.dropna()._get_numeric_data()\n", - " df2 = right.dropna()._get_numeric_data()\n", - " df1cols = pd.DataFrame(columns=df1.columns)\n", - " df2cols = pd.DataFrame(columns=df2.columns)\n", " pvalues = dfcols.transpose().join(dfcols, how='outer')\n", - " newpvalues = df2cols.transpose().join(df1cols, how='outer')\n", + " df_mt = mt.dropna()._get_numeric_data()\n", + " df_hm = hm.dropna()._get_numeric_data()\n", + " df_mtcols = pd.DataFrame(columns=df_mt.columns)\n", + " df_hmcols = pd.DataFrame(columns=df_hm.columns)\n", + " newpvalues = df_mtcols.transpose().join(df_hmcols, how='outer')\n", " for r in (df.columns):\n", " for c in (df.columns):\n", " pvalues[r][c] = round(pearsonr(df[r], df[c])[1],4)\n", - " for r in (df1.columns):\n", - " for c in (df2.columns):\n", + " for r in (df_mt.columns):\n", + " for c in (df_hm.columns):\n", " if pvalues[r][c] <= 0.05:\n", - " newpvalues[r][c] = pvalues[r][c]\n", + " newpvalues[c][r] = pvalues[r][c]\n", " newpvalues.to_csv('pvalues<0.05.csv')\n", " return newpvalues\n", "\n", - "calculate_pvalues(result,left,right)" + "calculate_pvalues(merge_tb,metabolites,histone_markers)" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { From 2a1121ae39accb5d66a8727794aea99b52e85a44 Mon Sep 17 00:00:00 2001 From: narnij Date: Wed, 7 Oct 2020 16:21:10 -0400 Subject: [PATCH 08/18] add new function generate_corrtable that return correlations with p-values <=0.05 --- src/python/EDA/MET2GCP_CORR.ipynb | 441 ++++++++++++++++++++++++++++++ 1 file changed, 441 insertions(+) diff --git a/src/python/EDA/MET2GCP_CORR.ipynb b/src/python/EDA/MET2GCP_CORR.ipynb index 5c6f257..cda94fb 100644 --- a/src/python/EDA/MET2GCP_CORR.ipynb +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -2174,6 +2174,447 @@ "calculate_pvalues(merge_tb,metabolites,histone_markers)" ] }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Rows correspond to X, Columns correspond to Y.\n", + " :param mt: A pandas dataframe containing just the metabolites portion of the merged table.\n", + " :param hm: A pandas dataframe containing just the histone markers portion of the mergerd table.\n", + " :param corr: A pandas dataframe containing previous generated correlation value between metabolites and histone markers.\n", + " :return new_corr: A pandas dataframe containg correlation that has p-values <= 0.05\n", + " \n", + " \"\"\"\n", + " df = df.dropna()._get_numeric_data()\n", + " dfcols = pd.DataFrame(columns=df.columns)\n", + " pvalues = dfcols.transpose().join(dfcols, how='outer')\n", + " df_mt = mt.dropna()._get_numeric_data()\n", + " df_hm = hm.dropna()._get_numeric_data()\n", + " df_mtcols = pd.DataFrame(columns=df_mt.columns)\n", + " df_hmcols = pd.DataFrame(columns=df_hm.columns)\n", + " newpvalues = df_mtcols.transpose().join(df_hmcols, how='outer')\n", + " new_corr = df_mtcols.transpose().join(df_hmcols, how='outer')\n", + " for r in (df.columns):\n", + " for c in (df.columns):\n", + " pvalues[r][c] = round(pearsonr(df[r], df[c])[1],4)\n", + " for r in (df_mt.columns):\n", + " for c in (df_hm.columns):\n", + " if pvalues[r][c] <= 0.05:\n", + " newpvalues[c][r] = pvalues[r][c] \n", + " for r in (df_mt.columns):\n", + " for c in (df_hm.columns):\n", + " if np.isnan(newpvalues[c][r]) == False:\n", + " new_corr[c][r] = corr[c][r]\n", + " return new_corr\n", + " new_corr.to_csv('new_corr.csv')\n", + "generate_corrtable(merge_tb,metabolites, histone_markers, corr)" + ] + }, { "cell_type": "code", "execution_count": null, From 62888c726a68db63651480c330c881dcdc7c918b Mon Sep 17 00:00:00 2001 From: narnij Date: Wed, 7 Oct 2020 16:26:19 -0400 Subject: [PATCH 09/18] modify function generate_corrtable --- src/python/EDA/MET2GCP_CORR.ipynb | 408 +----------------------------- 1 file changed, 4 insertions(+), 404 deletions(-) diff --git a/src/python/EDA/MET2GCP_CORR.ipynb b/src/python/EDA/MET2GCP_CORR.ipynb index cda94fb..dab5d39 100644 --- a/src/python/EDA/MET2GCP_CORR.ipynb +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -2176,410 +2176,9 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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"execute_result" - } - ], + "outputs": [], "source": [ "def generate_corrtable(df,mt,hm,corr):\n", " \"\"\"\n", @@ -2610,8 +2209,9 @@ " for c in (df_hm.columns):\n", " if np.isnan(newpvalues[c][r]) == False:\n", " new_corr[c][r] = corr[c][r]\n", - " return new_corr\n", " new_corr.to_csv('new_corr.csv')\n", + " return new_corr\n", + " \n", "generate_corrtable(merge_tb,metabolites, histone_markers, corr)" ] }, From 5cd82cc6fafbe1614d0b02ae7ca2fe058ddb3a97 Mon Sep 17 00:00:00 2001 From: ScottCampit Date: Wed, 7 Oct 2020 16:40:50 -0400 Subject: [PATCH 10/18] add all --- src/matlab/CBM/CancerCellLineModels.mlx | Bin 13666 -> 11465 bytes srv/matlab/CBM/CancerCellLineModels.m | 385 +++++++++++------------- 2 files changed, 180 insertions(+), 205 deletions(-) diff --git a/src/matlab/CBM/CancerCellLineModels.mlx b/src/matlab/CBM/CancerCellLineModels.mlx index d5a2da58a02e892916abacccda6885fd7ad8bdb1..22332cd1d42e8ccf7cb4ffabbe6c136e4663347c 100644 GIT binary patch delta 10003 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zzX!k1bN>Mgyv5%Cfd5K&zX!jMS^oj={{#G2==wdF=3VId4>%e8?`Qri0{tHRK6?BI zECca(@LxgX_u%&-;6Gpx$iIXCiUhw0zt7?R0k{4O{9jVJ@44Q`SO0KLK>a1;H`m|8 ztnUflFRlL}aK`<=1b-IV{|@i@4^{LJe2C@^{{OD2?}^?QkUvD2bbllIPvzu2)%&^l uZ&ZN)LiLZC`90_R`R#9<^#6tP-E1c-0sc0&-tIZx-hj99jmPl&+y4RP6^C*F diff --git a/srv/matlab/CBM/CancerCellLineModels.m b/srv/matlab/CBM/CancerCellLineModels.m index d223931..a40602a 100644 --- a/srv/matlab/CBM/CancerCellLineModels.m +++ b/srv/matlab/CBM/CancerCellLineModels.m @@ -5,6 +5,11 @@ % modification related demand reaction from a constrained eGEMM model using the % data % from . +% +% *UPDATES:* +%% +% * Included gamma score that takes into account the ratio between up-regulated +% and down-regulated histone writers and erasers. %% 1. Initialize COBRA % Below are several preprocessig steps, including: %% @@ -24,46 +29,60 @@ % # |07132020.mat:| contains all reactions from the metabolic model % # |09072020_write_only.mat|: contains only histone writer reactions -%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions -load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat -%% -% Set the objective function to maximize biomass - -% Set up objective function -eGEM.c = zeros(size(eGEM.c)); -eGEM.c(string(eGEM.rxns) == 'biomass_objective') = 1; -%% -% Set the lower bound for methionine uptake - -% Set methionine lower bound to a really small number -[~, pos] = ismember({'EX_met_L_e'}, eGEM.rxns); -eGEM.lb(pos) = -1; +load ~/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions +eGEM_all = eGEM; +load ~/Data/Reconstructions/eGEM/09072020_write_only.mat +eGEM_write = eGEM; +models = {eGEM_all, eGEM_write}; +%% 3. Add constraints to metabolic models +% The following code block sets the following constraints to the metabolic model: %% -% Let's turn off some specific reactions that cause trouble with metabolic models. +% # Set the objective function to maximize biomass +% # Set the lower bound for methionine uptake +% # Let's turn off some specific reactions that cause trouble with metabolic +% models. -% Turn off specific reactions -posToTurnOff = find(ismember(eGEM.rxns, {'ALR', 'MGSA', 'MGSA2'})); -eGEM.ub(posToTurnOff) = 0; eGEM.lb(posToTurnOff) = 0; -%% -% Assign values of parameters for the iMAT algorithm. +for i = 1:length(models) + mdl = models{i}; + + % 1. Set up objective function + mdl.c = zeros(size(mdl.c)); + mdl.c(string(mdl.rxns) == 'biomass_objective') = 1; + + % 2. Set methionine lower bound to a really small number + [~, pos] = ismember({'EX_met_L_e'}, mdl.rxns); + mdl.lb(pos) = -1; + + % 3. Turn off specific reactions + posToTurnOff = find(ismember(mdl.rxns, {'ALR', 'MGSA', 'MGSA2'})); + mdl.ub(posToTurnOff) = 0; mdl.lb(posToTurnOff) = 0; + + % 4. Save the constrained model + models{i} = mdl; +end +%% 4. Assign hyperparameters for the optimization procedure +% Assign default hyperparameter values for the iMAT algorithm. % Set up hyperparameters for the linear programming section -hyperparams.eps = []; hyperparams.isgenes = true; -hyperparams.kap = []; hyperparams.eps2 = []; -hyperparams.rho = []; hyperparams.pfba = false; -hyperparams.kap2 = []; -%% +hyperparams.eps = []; hyperparams.isgenes = true; +hyperparams.kap = []; hyperparams.eps2 = []; +hyperparams.rho = []; hyperparams.pfba = false; +hyperparams.kap2 = []; hyperparams.gamma =[]; +hyperparams.hscore = false; +%% 5. Set the acetylation and methylation objective coefficients to be a specific value % Set the activity coefficient for demand reactions to be a fixed value, based % on the medium perturbation experiments I ran with this current iteration of % the eGEMM. % Get list of demand reactions from eGEMM -%pos = [3773:3777]; % Bulk reactions only pos = [3773:3777, 3780:3799]; dm_reactions = string(eGEM.rxns(pos))'; + % Activity coefficient for demand reactions epsilon_methylation = 0.069; epsilon_acetylation = 0.069; + +% Create an epsilon vector for i = 1:length(dm_reactions) if contains(lower(dm_reactions(i)), "ac") epsilon(i, 1) = epsilon_acetylation; @@ -71,15 +90,36 @@ epsilon(i, 1) = epsilon_methylation; end end +%% 6. SANITY CHECK 1: Compute base metabolic model fluxes and growth rates for comparison +% Compute the solution for an unconstrained metabolic model. This will be the +% control model. -%% 4. Preprocess Cancer Cell Line Encyclopedia data +for i = 1:length(dm_reactions) + [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); + + % Add activity to demand reactions + tmp = eGEM; + tmp.c(rxnPos) = epsilon(i); + + [~, soln] = CFR(tmp, hyperparams, {}, {}); + + grate(1, i) = soln.x(3743); + + tmp2 = tmp; + tmp2.lb(3743) = soln.x(3743) * 0.99; + tmp2.c(3743) = 0; + + [~, soln] = CFR(tmp, hyperparams, {}, {}); + flux(1, i) = soln.x(rxnPos); +end +%% 7. Preprocess Cancer Cell Line Encyclopedia data % Load data from the Cancer Cell Line Encyclopedia % This module uses RNASeq data from the CCLE and performs some basic preprocessing. % The data was normalized to TPM. There are 864 cancer cell lines by 1020 metabolic % genes that map onto RECON1 using Entrez identifiers. -load /nfs/turbo/umms-csriram/scampit/Data/RNASeq/CCLE/CCLE_RNASeq.mat -load /nfs/turbo/umms-csriram/scampit/Data/Proteomics/CCLE/CCLE_Proteomics.mat +load ~/Data/RNASeq/CCLE/CCLE_RNASeq.mat +load ~/Data/Proteomics/CCLE/CCLE_Proteomics.mat % Get cell line intersections between the RNASeq dataset and the Global Chromatin Profiles [~, ia, ib] = intersect(cell_lines, string(cell_names)); @@ -93,203 +133,138 @@ medium = medium(ib); cultures = cultures(ib); tissues = tissues(ib); -%% 5. Compute CCLE metabolic fluxes from the eGEMM - -%fileName = '~/Data/CBM/eGEM/CCLE_fluxes_all.mat'; -fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers.mat'; -%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all.mat'; - -%save(fileName, '-v7.3') +%% 8. Preprocess histone marker data % Ensure that histone readers and writers are being used in the metabolic model % First, let's get gene identifiers that are associated with histone writers % and erasers. % Load up curated histone reaction map -histoneReactionFile = '/nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/Epigenome-Scale Metabolic Reconstruction Map.xlsx'; -histoneReactionMap = xlsread(histoneReactionFile, 'Genes'); +histoneReactionFile = '~/Data/Reconstructions/eGEM/Epigenome-Scale Metabolic Reconstruction Map.xlsx'; +histoneReactionMap = readcell(histoneReactionFile, 'Sheet', 'Genes'); +histoneReactionMap(ismissing(string(histoneReactionMap(:, 8))), :) = []; % Edit Entrez -histone_entrez = histoneReactionMap(:, 1); -histone_bigg = string(histone_entrez + .1); +histone_entrez = cell2mat(histoneReactionMap(2:end, 8)); histone_entrez = string(histone_entrez); +% SANITY CHECK 2: Intersecting Entrez IDs between metabolic model and dataset +% This code block just checks and sees if there are any intersecting genes with +% the metabolic model and the RNASeq data. -% Demand reactions -flux = cell(length(dm_reactions), 1); -grate = cell(length(dm_reactions), 1); -save(fileName, 'flux', 'grate'); - -medium_file = '/nfs/turbo/umms-csriram/scampit/Data/Medium/FINAL_MEDIUM_MAP.xlsx'; - -eGEM.genes = eGEM.geneEntrezID; -entrez_ids = string(entrez_ids); - -hyperparams.hscore = false; -hyperparams.gamma = []; - -for i = 1:length(dm_reactions) - [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); - tmp = eGEM; - tmp.c(rxnPos) = epsilon(i); - - % Cell lines - for j = 1:size(log2fc, 2) +tmp1 = []; +tmp2 = []; +for j = 1:size(log2fc, 2) - % Get differentially expressed genes for each cancer cell line. - DE{j}.name = cell_names(j); - DE{j}.medium = medium(j); - DE{j}.culture = cultures(j); - DE{j}.tissue = tissues(j); - DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); - DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); - - % Constrain the metabolic model to be medium-specific - mediumModel = addMediumConstraints(tmp, medium(j), medium_file); - - try - % Compute flux using iMAT - [mdl, soln] = CFR(mediumModel, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); - - % Get the growth rate - grates(j, 1) = soln.x(3743); - - % Ensure there's growth - tmp2 = mediumModel; - tmp2.lb(3743) = soln.x(3743) * 0.99; - tmp2.c(3743) = 0; - - % Compute metabolic flux when optimizing histone markers - [~, soln] = CFR(tmp2, hyperparams, DE{j}.upreg, DE{j}.downreg); + % Get differentially expressed genes for each cancer cell line. + DE{j}.name = cell_names(j); + DE{j}.medium = medium(j); + DE{j}.culture = cultures(j); + DE{j}.tissue = tissues(j); + DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); + DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); - % Store data here - fluxes(:, j) = soln.x(1:length(eGEM.rxns)); - catch ME - grates(j, 1) = NaN; - fluxes(:, j) = NaN(length(eGEM.rxns), 1); - end - - end - flux{i, 1} = fluxes; - grate{i, 1} = grates; - save(fileName, 'flux', 'grate', 'j', 'i', '-append'); + gene_list = [DE{j}.upreg; DE{j}.downreg]; + [~, ia, ib] = intersect(string(gene_list), string(histone_entrez)); + + tmp1 = [tmp1; ia]; + tmp2 = [tmp2; ib]; end -%% 6. Writers / Erasers Ratio Parameter - -load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions -%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat %% -% Set the objective function to maximize biomass - -% Set up objective function -eGEM.c = zeros(size(eGEM.c)); -eGEM.c(string(eGEM.rxns) == 'biomass_objective') = 1; +% Since tmp1 and tmp2 are not empty, we are getting some histone markers. +%% 9. Compute CCLE metabolic fluxes from the eGEMM +% The sequence of steps for this code block is: %% -% Set the lower bound for methionine uptake +% # Iterate through reconstruction with all reactions and writers only +% # -% Set methionine lower bound to a really small number -[~, pos] = ismember({'EX_met_L_e'}, eGEM.rxns); -eGEM.lb(pos) = -1; -%% -% Let's turn off some specific reactions that cause trouble with metabolic models. +filepaths = [ ... + "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_all.mat", ... + "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_all_gamma.mat", ... + "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_writers.mat", ... + "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_writers_gamma.mat", ... +]; -% Turn off specific reactions -posToTurnOff = find(ismember(eGEM.rxns, {'ALR', 'MGSA', 'MGSA2'})); -eGEM.ub(posToTurnOff) = 0; eGEM.lb(posToTurnOff) = 0; -%% -% Assign values of parameters for the iMAT algorithm. - -% Set up hyperparameters for the linear programming section -hyperparams.eps = []; hyperparams.isgenes = true; -hyperparams.kap = []; hyperparams.eps2 = []; -hyperparams.rho = []; hyperparams.pfba = false; -hyperparams.kap2 = []; +switches = ["No gamma", "Gamma"]; -% Demand reactions -flux = cell(length(dm_reactions), 1); -grate = cell(length(dm_reactions), 1); - -%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers_gamma.mat'; -fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all_gamma.mat'; -save(fileName, 'flux', 'grate'); - -eGEM.genes = eGEM.geneEntrezID; -entrez_ids = string(entrez_ids); -medium_file = '/nfs/turbo/umms-csriram/scampit/Data/Medium/FINAL_MEDIUM_MAP.xlsx'; - -for i = 1:length(dm_reactions) +% Switch between reconstruction with all reactions and writers only +for i = 1:length(models) + mdl = models{i}; + mdl.genes = mdl.geneEntrezID; + entrez_ids = string(entrez_ids); - % Set the objective coefficient for the model to be 0.069. - [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); - tmp = eGEM; - tmp.c(rxnPos) = epsilon(i); + flux = cell(length(dm_reactions), 1); + grate = cell(length(dm_reactions), 1); - for j = 1:size(log2fc, 2) - - % Get differentially expressed genes for each cancer cell line. - DE{j}.name = cell_names(j); - DE{j}.medium = medium(j); - DE{j}.culture = cultures(j); - DE{j}.tissue = tissues(j); - DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); - DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); - - gamma = 0; - - % Compute a score that reflects the proportion of up and - % downregulated writers / erasers - if contains(lower(dm_reactions(i)), "ac") - writers = histone_entrez(53:61); - erasers = histone_entrez(62:80); - elseif contains(lower(dm_reactions(i)), "me") - writers = histone_entrez(21:52); - erasers = histone_entrez(1:20); - end - - % Compute upregulated section / numerator - z_up_write = sum(ismember(string(DE{j}.upreg), string(writers)), 'all') + 0.1; - z_up_erase = sum(ismember(string(DE{j}.upreg), string(erasers)), 'all') + 0.1; - - % Compute downregulated section / denominator - z_down_write = sum(ismember(string(DE{j}.downreg), string(writers))) + 0.1; - z_down_erase = sum(ismember(string(DE{j}.downreg), string(erasers)), 'all') + 0.1; + % Run through all histone reactions + for j = 1:length(dm_reactions) + [~, rxnPos] = ismember(dm_reactions(j), mdl.rxns); + tmp = mdl; + tmp.c(rxnPos) = epsilon(j); - % Compute gamma using numerator / denominator - numerator = (z_up_write / z_up_erase); - denominator = (z_down_write / z_down_erase); - gamma = log(numerator / denominator); - hyperparams.gamma = gamma; - - % Constrain the metabolic model to be medium-specific - mediumModel = addMediumConstraints(tmp, medium(j), medium_file); - - try - % Compute flux using iMAT - hyperparams.hscore = false; - [mdl, soln] = CFR(mediumModel, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); - - % Get the growth rate - grates(j, 1) = soln.x(3743); - - % Ensure there's growth - tmp2 = mediumModel; - tmp2.lb(3743) = soln.x(3743) * 0.99; - tmp2.c(3743) = 0; + % Run through all cancer cell lines + for k = 1:size(log2fc, 2) + + % Get differentially expressed genes for each cancer cell line. + DE{k}.name = cell_names(k); + DE{k}.medium = medium(k); + DE{k}.culture = cultures(k); + DE{k}.tissue = tissues(k); + DE{k}.upreg = entrez_ids(log2fc(:, k) > 0 & pvalue(:, k) <= 0.05); + DE{k}.downreg = entrez_ids(log2fc(:, k) < 0 & pvalue(:, k) <= 0.05); - hyperparams.hscore = true; - % Compute metabolic flux when optimizing histone markers - [~, soln] = CFR(tmp2, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); + % Constrain the metabolic model to be medium-specific + mediumModel = addMediumConstraints(tmp, medium(k)); - % Store data here - fluxes(:, j) = soln.x(1:length(eGEM.rxns)); - catch ME - grates(j, 1) = NaN; - fluxes(:, j) = NaN(length(eGEM.rxns), 1); + % Switch between computing gamma (m == 2) and no gamma (m == 1) + for m = 1:length(switches) + + if (i == 1 && m == 1) % All - gamma + hyperparams.gamma = []; + save(filepaths(1), 'flux', 'grate'); + elseif (i == 1 && m == 2) % All + gamma + hyperparams.gamma = compute_gamma(mdl, dm_reactions(j), histone_entrez, DE{k}.upreg, DE{k}.downreg); + save(filepaths(2), 'flux', 'grate'); + + elseif (i == 2 && m == 1) % Writers - gamma + hyperparams.gamma = []; + save(filepaths(3), 'flux', 'grate'); + + elseif (i == 2 && m == 2) % Writers + gamma + hyperparams.gamma = compute_gamma(mdl, dm_reactions(j), histone_entrez, DE{k}.upreg, DE{k}.downreg); + save(filepaths(4), 'flux', 'grate'); + end + + try + hyperparams.hscore = false; + % Compute flux using iMAT + [mdl, soln] = CFR(mediumModel, hyperparams, ... + DE{k}.upreg, DE{k}.downreg); + + % Get the growth rate + grates(k, 1) = soln.x(3743); + + % Ensure there's growth + tmp2 = mediumModel; + tmp2.lb(3743) = soln.x(3743) * 0.99; + tmp2.c(3743) = 0; + + if m == 2 + hyperparams.hscore = true; + end + + % Compute metabolic flux when optimizing histone markers + [~, soln] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); + + % Store data here + fluxes(:, k) = soln.x(1:length(eGEM.rxns)); + catch ME + grates(k, 1) = NaN; + fluxes(:, k) = NaN(length(eGEM.rxns), 1); + end + end end - end - flux{i, 1} = fluxes; - grate{i, 1} = grates; - save(fileName, 'flux', 'grate', 'j', 'i', '-append'); -end + flux{j, 1} = fluxes; + grate{j, 1} = grates; + save(fileName, 'flux', 'grate', 'j', 'i', '-append'); + end +end \ No newline at end of file From 983564fd1fb1534c15fa9a59eb5a00c75e2f8f1e Mon Sep 17 00:00:00 2001 From: ScottCampit Date: Wed, 7 Oct 2020 19:41:50 -0400 Subject: [PATCH 11/18] Added server-side scripts --- src/matlab/CBM/CancerCellLineModels.mlx | Bin 11465 -> 12467 bytes srv/matlab/CBM/CancerCellLineModels.m | 302 ++++++++++++++++----- srv/matlab/CBM/CancerCellLineModels.m~ | 343 ------------------------ 3 files changed, 235 insertions(+), 410 deletions(-) delete mode 100644 srv/matlab/CBM/CancerCellLineModels.m~ diff --git 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Add constraints to metabolic models @@ -118,8 +118,8 @@ % The data was normalized to TPM. There are 864 cancer cell lines by 1020 metabolic % genes that map onto RECON1 using Entrez identifiers. -load ~/Data/RNASeq/CCLE/CCLE_RNASeq.mat -load ~/Data/Proteomics/CCLE/CCLE_Proteomics.mat +load /nfs/turbo/umms-csriram/scampit/Data/RNASeq/CCLE/CCLE_RNASeq.mat +load /nfs/turbo/umms-csriram/scampit/Data/Proteomics/CCLE/CCLE_Proteomics.mat % Get cell line intersections between the RNASeq dataset and the Global Chromatin Profiles [~, ia, ib] = intersect(cell_lines, string(cell_names)); @@ -139,9 +139,8 @@ % and erasers. % Load up curated histone reaction map -histoneReactionFile = '~/Data/Reconstructions/eGEM/Epigenome-Scale Metabolic Reconstruction Map.xlsx'; -histoneReactionMap = readcell(histoneReactionFile, 'Sheet', 'Genes'); -histoneReactionMap(ismissing(string(histoneReactionMap(:, 8))), :) = []; +histoneReactionFile = '/nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/Epigenome-Scale Metabolic Reconstruction Map.xlsx'; +histoneReactionMap = xlsread(histoneReactionFile, 'Genes'); % Edit Entrez histone_entrez = cell2mat(histoneReactionMap(2:end, 8)); @@ -171,29 +170,197 @@ end %% % Since tmp1 and tmp2 are not empty, we are getting some histone markers. -%% 9. Compute CCLE metabolic fluxes from the eGEMM +%% 9. Compute CCLE metabolic fluxes without the gamma score % The sequence of steps for this code block is: %% % # Iterate through reconstruction with all reactions and writers only % # +% Run without gamma score filepaths = [ ... - "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_all.mat", ... - "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_all_gamma.mat", ... - "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_writers.mat", ... - "~/Data/CBM/eGEM/_Fluxes/CCLE_fluxes_writers_gamma.mat", ... + "/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all.mat", ... + "/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers.mat", ... ]; -switches = ["No gamma", "Gamma"]; +medium_file = '/nfs/turbo/umms-csriram/scampit/Data/Medium/FINAL_MEDIUM_MAP.xlsx'; + +% Create containers to store data +all_flux = cell(length(dm_reactions), 1); +all_grate = cell(length(dm_reactions), 1); +write_flux = cell(length(dm_reactions), 1); +write_grate = cell(length(dm_reactions), 1); +save(filepaths(1), 'all_flux', 'all_grate'); +save(filepaths(2), 'write_flux', 'write_grate'); +entrez_ids = string(entrez_ids); % Switch between reconstruction with all reactions and writers only for i = 1:length(models) + mdl = models{i}; mdl.genes = mdl.geneEntrezID; - entrez_ids = string(entrez_ids); - flux = cell(length(dm_reactions), 1); - grate = cell(length(dm_reactions), 1); + % Run through all histone reactions + for j = 1:length(dm_reactions) + [~, rxnPos] = ismember(dm_reactions(j), mdl.rxns); + tmp = mdl; + tmp.c(rxnPos) = epsilon(j); + + DE = cell(size(log2fc, 2)); + grates = zeros([size(log2fc, 2), 1]); + fluxes = zeros([length(mdl.rxns), size(log2fc, 2)]); + + % Run through all cancer cell lines + parfor k = 1:size(log2fc, 2) + + % Get differentially expressed genes for each cancer cell line. + DE{k}.name = cell_names(k); + DE{k}.medium = medium(k); + DE{k}.culture = cultures(k); + DE{k}.tissue = tissues(k); + DE{k}.upreg = entrez_ids(log2fc(:, k) > 0 & pvalue(:, k) <= 0.05); + DE{k}.downreg = entrez_ids(log2fc(:, k) < 0 & pvalue(:, k) <= 0.05); + + % Constrain the metabolic model to be medium-specific + mediumModel = addMediumConstraints(tmp, medium(k), medium_file); + + % Perform linear optimization + try + % Compute flux using iMAT + [~, soln] = CFR(mediumModel, hyperparams, ... + DE{k}.upreg, DE{k}.downreg); + + % Get the growth rate + grates(k, 1) = soln.x(3743); + + % Ensure there's growth + tmp2 = mediumModel; + tmp2.lb(3743) = soln.x(3743) * 0.99; + tmp2.c(3743) = 0; + + % Compute metabolic flux when optimizing histone markers + [ ~, soln] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); + + % Store data here + fluxes(:, k) = soln.x(1:length(mdl.rxns)); + catch ME + grates(k, 1) = NaN; + fluxes(:, k) = NaN(length(mdl.rxns), 1); + end + end + + % Save depending on the model type + if i == 1 + all_flux{j, 1} = fluxes; + all_grate{j, 1} = grates; + save(filepaths(1), 'all_flux', 'all_grate', 'i', 'j', 'k', '-append'); + else + write_flux{j, 1} = fluxes; + write_grate{j, 1} = grates; + save(filepaths(2), 'write_flux', 'write_grate', 'i', 'j', 'k', '-append'); + end + end +end +%% 10. SANITY CHECK 3: Ensure Gamma has an effect on metabolic flux +% The short answer - it does. + +% % Switch between reconstruction with all reactions and writers only +% tmp1 = models{1}; +% tmp1.genes = tmp1.geneEntrezID; +% +% entrez_ids = string(entrez_ids); +% tmp_dm_rxn = dm_reactions(1); +% +% [~, rxnPos] = ismember(tmp_dm_rxn, tmp1.rxns); +% tmp1.c(rxnPos) = epsilon(1); +% +% k = 1; +% % Get differentially expressed genes for each cancer cell line. +% DE{k}.name = cell_names(k); +% DE{k}.medium = medium(k); +% DE{k}.culture = cultures(k); +% DE{k}.tissue = tissues(k); +% DE{k}.upreg = entrez_ids(log2fc(:, k) > 0 & pvalue(:, k) <= 0.05); +% DE{k}.downreg = entrez_ids(log2fc(:, k) < 0 & pvalue(:, k) <= 0.05); +% +% % Constrain the metabolic model to be medium-specific +% mediumModel = addMediumConstraints(tmp1, medium(k)); +% m = 1; +% hyperparams.gamma = []; +% +% hyperparams.hscore = false; +% % Compute flux using iMAT +% [~, soln1] = CFR(mediumModel, hyperparams, ... +% DE{k}.upreg, DE{k}.downreg); +% +% % Get the growth rate +% grates1(k, 1) = soln1.x(3743); +% +% % Ensure there's growth +% tmp2 = mediumModel; +% tmp2.lb(3743) = soln1.x(3743) * 0.99; +% tmp2.c(3743) = 0; +% +% % Compute metabolic flux when optimizing histone markers +% [ ~, soln1] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); +% +% % Store data here +% fluxes1 = soln1.x(1:length(tmp1.rxns)); +% +% m = 2; +% tmp1 = models{1}; +% tmp1.genes = tmp1.geneEntrezID; +% +% entrez_ids = string(entrez_ids); +% tmp_dm_rxn = dm_reactions(1); +% +% [~, rxnPos] = ismember(tmp_dm_rxn, tmp1.rxns); +% tmp1.c(rxnPos) = epsilon(1); +% hyperparams.gamma = compute_gamma(tmp1, dm_reactions(1), histone_entrez, string(DE{k}.upreg), string(DE{k}.downreg)); +% +% hyperparams.hscore = false; +% % Compute flux using iMAT +% [~, soln2] = CFR(mediumModel, hyperparams, ... +% DE{k}.upreg, DE{k}.downreg); +% +% % Get the growth rate +% grates2(k, 1) = soln2.x(3743); +% +% % Ensure there's growth +% tmp2 = mediumModel; +% tmp2.lb(3743) = soln.x(3743) * 0.99; +% tmp2.c(3743) = 0; +% +% hyperparams.hscore = true; +% +% % Compute metabolic flux when optimizing histone markers +% [ ~, soln2] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); +% +% % Store data here +% fluxes2 = soln2.x(1:length(tmp1.rxns)); +% +% sum(fluxes1 - fluxes2, 'all'); +%% 11. Compute CCLE metabolic fluxes with the gamma score + +filepaths = [ ... + "/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all_gamma.mat", ... + "/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers_gamma.mat", ... +]; + +all_gamma_flux = cell(length(dm_reactions), 1); +all_gamma_grate = cell(length(dm_reactions), 1); +write_gamma_flux = cell(length(dm_reactions), 1); +write_gamma_grate = cell(length(dm_reactions), 1); + +save(filepaths(1), 'all_gamma_flux', 'all_gamma_grate'); +save(filepaths(2), 'write_gamma_flux', 'write_gamma_grate'); + +entrez_ids = string(entrez_ids); + +% Switch between reconstruction with all reactions and writers only +for i = 1:length(models) + + mdl = models{i}; + mdl.genes = mdl.geneEntrezID; % Run through all histone reactions for j = 1:length(dm_reactions) @@ -201,8 +368,20 @@ tmp = mdl; tmp.c(rxnPos) = epsilon(j); + DE = cell(size(log2fc, 2)); + grates = zeros([size(log2fc, 2), 1]); + fluxes = zeros([length(mdl.rxns), size(log2fc, 2)]); + % Run through all cancer cell lines - for k = 1:size(log2fc, 2) + parfor k = 1:size(log2fc, 2) + + % Set up hyperparameters for the linear programming section + hyperparams = struct(); + hyperparams.eps = []; hyperparams.isgenes = true; + hyperparams.kap = []; hyperparams.eps2 = []; + hyperparams.rho = []; hyperparams.pfba = false; + hyperparams.kap2 = []; hyperparams.gamma =[]; + hyperparams.hscore = false; % Get differentially expressed genes for each cancer cell line. DE{k}.name = cell_names(k); @@ -213,58 +392,47 @@ DE{k}.downreg = entrez_ids(log2fc(:, k) < 0 & pvalue(:, k) <= 0.05); % Constrain the metabolic model to be medium-specific - mediumModel = addMediumConstraints(tmp, medium(k)); + mediumModel = addMediumConstraints(tmp, medium(k), medium_file); - % Switch between computing gamma (m == 2) and no gamma (m == 1) - for m = 1:length(switches) + hyperparams.gamma = compute_gamma(mdl, dm_reactions(j), histone_entrez, string(DE{k}.upreg), string(DE{k}.downreg)); + try + hyperparams.hscore = false; + % Compute flux using iMAT + [~, soln] = CFR(mediumModel, hyperparams, ... + DE{k}.upreg, DE{k}.downreg); + + % Get the growth rate + grates(k, 1) = soln.x(3743); - if (i == 1 && m == 1) % All - gamma - hyperparams.gamma = []; - save(filepaths(1), 'flux', 'grate'); - elseif (i == 1 && m == 2) % All + gamma - hyperparams.gamma = compute_gamma(mdl, dm_reactions(j), histone_entrez, DE{k}.upreg, DE{k}.downreg); - save(filepaths(2), 'flux', 'grate'); - - elseif (i == 2 && m == 1) % Writers - gamma - hyperparams.gamma = []; - save(filepaths(3), 'flux', 'grate'); - - elseif (i == 2 && m == 2) % Writers + gamma - hyperparams.gamma = compute_gamma(mdl, dm_reactions(j), histone_entrez, DE{k}.upreg, DE{k}.downreg); - save(filepaths(4), 'flux', 'grate'); - end + % Ensure there's growth + tmp2 = mediumModel; + tmp2.lb(3743) = soln.x(3743) * 0.99; + tmp2.c(3743) = 0; - try - hyperparams.hscore = false; - % Compute flux using iMAT - [mdl, soln] = CFR(mediumModel, hyperparams, ... - DE{k}.upreg, DE{k}.downreg); - - % Get the growth rate - grates(k, 1) = soln.x(3743); - - % Ensure there's growth - tmp2 = mediumModel; - tmp2.lb(3743) = soln.x(3743) * 0.99; - tmp2.c(3743) = 0; - - if m == 2 - hyperparams.hscore = true; - end - - % Compute metabolic flux when optimizing histone markers - [~, soln] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); - - % Store data here - fluxes(:, k) = soln.x(1:length(eGEM.rxns)); - catch ME - grates(k, 1) = NaN; - fluxes(:, k) = NaN(length(eGEM.rxns), 1); - end + hyperparams.hscore = true; + + % Compute metabolic flux when optimizing histone markers + [ ~, soln] = CFR(tmp2, hyperparams, DE{k}.upreg, DE{k}.downreg); + + % Store data here + fluxes(:, k) = soln.x(1:length(mdl.rxns)); + catch ME + grates(k, 1) = NaN; + fluxes(:, k) = NaN(length(mdl.rxns), 1); end end - flux{j, 1} = fluxes; - grate{j, 1} = grates; - save(fileName, 'flux', 'grate', 'j', 'i', '-append'); - end -end \ No newline at end of file + + % Save depending on the model type + if i == 1 + all_gamma_flux{j, 1} = fluxes; + all_gamma_grate{j, 1} = grates; + save(filepaths(1), 'all_gamma_flux', 'all_gamma_grate', 'i', 'j', 'k', '-append'); + else + write_gamma_flux{j, 1} = fluxes; + write_gamma_grate{j, 1} = grates; + save(filepaths(2), 'write_gamma_flux', 'write_gamma_grate', 'i', 'j', 'k', '-append'); + end + end +end +%% +% \ No newline at end of file diff --git a/srv/matlab/CBM/CancerCellLineModels.m~ b/srv/matlab/CBM/CancerCellLineModels.m~ deleted file mode 100644 index b8e6a7f..0000000 --- a/srv/matlab/CBM/CancerCellLineModels.m~ +++ /dev/null @@ -1,343 +0,0 @@ -%% Compute Cancer Cell Line COBRA models -% *Author:* Scott Campit -%% Summary -% This module computes metabolic fluxes for several histone post-translational -% modification related demand reaction from a constrained eGEMM model using the -% data -% from . -%% 1. Initialize COBRA -% Below are several preprocessig steps, including: -%% -% * Setting biomass objective function -% * Lowering methionine substrate uptake rate -% * Setting up params for iMAT (default settings used with pFBA) -% * Assigning the activity through demand reactions to be 0.0625. based on a -% previous analysis with nutrient supplementation and deprivation. - -% Initialize metabolic modeling components -clear all; -initCobraToolbox; changeCobraSolver('gurobi', 'all'); -%% 2. Load metabolic models -% This code block loads specific versions of the eGEMM. There are currently -% two versions of the eGEMM: -%% -% # |07132020.mat:| contains all reactions from the metabolic model -% # |09072020_write_only.mat|: contains only histone writer reactions - -load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/07132020.mat; % Contains all reactions, including demethylation and deacetylation reactions -%load /nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/09072020_write_only.mat -%% -% Set the objective function to maximize biomass - -% Set up objective function -eGEM.c = zeros(size(eGEM.c)); -eGEM.c(string(eGEM.rxns) == 'biomass_objective') = 1; -%% -% Set the lower bound for methionine uptake - -% Set methionine lower bound to a really small number -[~, pos] = ismember({'EX_met_L_e'}, eGEM.rxns); -eGEM.lb(pos) = -1; -%% -% Let's turn off some specific reactions that cause trouble with metabolic models. - -% Turn off specific reactions -posToTurnOff = find(ismember(eGEM.rxns, {'ALR', 'MGSA', 'MGSA2'})); -eGEM.ub(posToTurnOff) = 0; eGEM.lb(posToTurnOff) = 0; -%% -% Assign values of parameters for the iMAT algorithm. - -% Set up hyperparameters for the linear programming section -hyperparams.eps = []; hyperparams.isgenes = true; -hyperparams.kap = []; hyperparams.eps2 = []; -hyperparams.rho = []; hyperparams.pfba = false; -hyperparams.kap2 = []; -%% -% Set the activity coefficient for demand reactions to be a fixed value, based -% on the medium perturbation experiments I ran with this current iteration of -% the eGEMM. - -% Get list of demand reactions from eGEMM -%pos = [3773:3777]; % Bulk reactions only -pos = [3773:3777, 3780:3799]; -dm_reactions = string(eGEM.rxns(pos))'; -% Activity coefficient for demand reactions -epsilon_methylation = 0.069; -epsilon_acetylation = 0.069; -for i = 1:length(dm_reactions) - if contains(lower(dm_reactions(i)), "ac") - epsilon(i, 1) = epsilon_acetylation; - else - epsilon(i, 1) = epsilon_methylation; - end -end -%% 3. Compute base metabolic model fluxes and growth rates for comparison -% Compute the solution for an unconstrained metabolic model. This will be the -% control model. - -% for i = 1:length(dm_reactions) -% [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); -% -% % Add activity to demand reactions -% tmp = eGEM; -% tmp.c(rxnPos) = epsilon(i); -% -% [~, soln] = CFR(tmp, hyperparams, {}, {}); -% -% grate(1, i) = soln.x(3743); -% -% tmp2 = tmp; -% tmp2.lb(3743) = soln.x(3743) * 0.99; -% tmp2.c(3743) = 0; -% -% [~, soln] = CFR(tmp, hyperparams, {}, {}); -% flux(1, i) = soln.x(rxnPos); -% end -%% 4. Preprocess Cancer Cell Line Encyclopedia data -% Load data from the Cancer Cell Line Encyclopedia -% This module uses RNASeq data from the CCLE and performs some basic preprocessing. -% The data was normalized to TPM. There are 864 cancer cell lines by 1020 metabolic -% genes that map onto RECON1 using Entrez identifiers. - -load /nfs/turbo/umms-csriram/scampit/Data/RNASeq/CCLE/CCLE_RNASeq.mat -load /nfs/turbo/umms-csriram/scampit/Data/Proteomics/CCLE/CCLE_Proteomics.mat -% Get cell line intersections between the RNASeq dataset and the Global Chromatin Profiles - -[~, ia, ib] = intersect(cell_lines, string(cell_names)); -cell_lines = cell_lines(ia); -cell_names = cell_names(ib); - -log2fc = log2fc(:, ia); -pvalue = pvalue(:, ia); - -proteomics = proteomics(ib, :); -medium = medium(ib); -cultures = cultures(ib); -tissues = tissues(ib); -%% 5. Compute CCLE metabolic fluxes from the eGEMM - -%fileName = '~/Data/CBM/eGEM/CCLE_fluxes_all.mat'; -%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers.mat'; -fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all.mat'; - -%save(fileName, '-v7.3') -% Ensure that histone readers and writers are being used in the metabolic model -% First, let's get gene identifiers that are associated with histone writers -% and erasers. - -% Load up curated histone reaction map -histoneReactionFile = '/nfs/turbo/umms-csriram/scampit/Data/Reconstructions/eGEM/Epigenome-Scale Metabolic Reconstruction Map.xlsx'; -histoneReactionMap = xlsread(histoneReactionFile, 'Genes'); - -% Edit Entrez -histone_entrez = histoneReactionMap(:, 1); -histone_bigg = string(histone_entrez + .1); -histone_entrez = string(histone_entrez); -% SANITY CHECK: Intersecting Entrez IDs between metabolic model and dataset -% This code block just checks and sees if there are any intersecting genes with -% the metabolic model and the RNASeq data. - -% tmp1 = []; -% tmp2 = []; -% for j = 1:size(log2fc, 2) -% -% % Get differentially expressed genes for each cancer cell line. -% DE{j}.name = cell_names(j); -% DE{j}.medium = medium(j); -% DE{j}.culture = cultures(j); -% DE{j}.tissue = tissues(j); -% DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); -% DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); -% -% gene_list = [DE{j}.upreg; DE{j}.downreg]; -% [~, ia, ib] = intersect(string(gene_list), string(histone_entrez)); -% -% tmp1 = [tmp1; ia]; -% tmp2 = [tmp2; ib]; -% -% end -% Compute metabolic flux profiles -% Now let's compute the data using the model. The data will automatically be -% saved. - -% Demand reactions -flux = cell(length(dm_reactions), 1); -grate = cell(length(dm_reactions), 1); -save(fileName, 'flux', 'grate'); - -medium_file = '/nfs/turbo/umms-csriram/scampit/Data/Medium/FINAL_MEDIUM_MAP.xlsx'; - -eGEM.genes = eGEM.geneEntrezID; -entrez_ids = string(entrez_ids); - -hyperparams.hscore = false; -hyperparams.gamma = []; - -for i = 1:length(dm_reactions) - [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); - tmp = eGEM; - tmp.c(rxnPos) = epsilon(i); - - % Cell lines - for j = 1:size(log2fc, 2) - - % Get differentially expressed genes for each cancer cell line. - DE{j}.name = cell_names(j); - DE{j}.medium = medium(j); - DE{j}.culture = cultures(j); - DE{j}.tissue = tissues(j); - DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); - DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); - - % Constrain the metabolic model to be medium-specific - mediumModel = addMediumConstraints(tmp, medium(j), medium_file); - - try - % Compute flux using iMAT - [mdl, soln] = CFR(mediumModel, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); - - % Get the growth rate - grates(j, 1) = soln.x(3743); - - % Ensure there's growth - tmp2 = mediumModel; - tmp2.lb(3743) = soln.x(3743) * 0.99; - tmp2.c(3743) = 0; - - % Compute metabolic flux when optimizing histone markers - [~, soln] = CFR(tmp2, hyperparams, DE{j}.upreg, DE{j}.downreg); - - % Store data here - fluxes(:, j) = soln.x(1:length(eGEM.rxns)); - catch ME - grates(j, 1) = NaN; - fluxes(:, j) = NaN(length(eGEM.rxns), 1); - end - - end - flux{i, 1} = fluxes; - grate{i, 1} = grates; - save(fileName, 'flux', 'grate', 'j', 'i', '-append'); - -end -%% 6. Writers / Erasers Ratio Parameter -% For this scheme, I need to do the following steps: -%% -% # Separate the RNASeq data out by whether or not the differentially expressed -% genes are writers or erasers and ensure the algorithm is distinguishing between -% methylation and acetylation -% # Create a scaling factor for the upper bound of the demand reaction. The -% scaling factor $\gamma$ I settled for is the following:$\;\gamma =\frac{\frac{\textrm{counts}\left(Z_{\textrm{up},\textrm{writer}} -% \right)}{\textrm{counts}\left(Z_{\textrm{up},\textrm{eraser}} \right)}}{\frac{\textrm{counts}\left(Z_{\textrm{down},\textrm{writer}} -% \right)}{\textrm{counts}\left(Z_{\textrm{down},\textrm{eraser}} \right)}}$ -% # For the $i^{\textrm{th}}$demand reaction, constrain its upper bound using -% $\gamma$: |model.ub(i) = gamma*model.ub(i)| -% *Case examples* -% *Case 1: All writers are up* -% -% $$\gamma =\frac{\frac{10}{1}}{\frac{1}{1}}=10$$ -% -% *Case 2: All erasers are up* -% -% $$\gamma =\frac{\frac{1}{10}}{\frac{1}{1}}=0\ldotp 1$$ -% -% *Case 3: Writers are up and erasers are down* -% -% $$\gamma =\frac{\frac{10}{1}}{\frac{1}{10}}=100$$ -% -% *Case 4: Erasers are up and writers are down* -% -% $$\gamma =\frac{\frac{1}{10}}{\frac{10}{1}}=0\ldotp 01$$ -% Compute metabolic flux profiles -% Now let's compute the data using the model. The data will automatically be -% saved. - -% Demand reactions -flux = cell(length(dm_reactions), 1); -grate = cell(length(dm_reactions), 1); - -%fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_writers_gamma.mat'; -fileName = '/nfs/turbo/umms-csriram/scampit/Data/CBM/eGEM/CCLE_fluxes_all_gamma.mat'; -save(fileName, 'flux', 'grate'); - -eGEM.genes = eGEM.geneEntrezID; -entrez_ids = string(entrez_ids); -medium_file = '/nfs/turbo/umms-csriram/scampit/Data/Medium/FINAL_MEDIUM_MAP.xlsx'; - -for i = 1:length(dm_reactions) - - % Set the objective coefficient for the model to be 0.069. - [~, rxnPos] = ismember(dm_reactions(i), eGEM.rxns); - tmp = eGEM; - tmp.c(rxnPos) = epsilon(i); - - for j = 1:size(log2fc, 2) - - % Get differentially expressed genes for each cancer cell line. - DE{j}.name = cell_names(j); - DE{j}.medium = medium(j); - DE{j}.culture = cultures(j); - DE{j}.tissue = tissues(j); - DE{j}.upreg = entrez_ids(log2fc(:, j) > 0 & pvalue(:, j) <= 0.05); - DE{j}.downreg = entrez_ids(log2fc(:, j) < 0 & pvalue(:, j) <= 0.05); - - gamma = 0; - - % Compute a score that reflects the proportion of up and - % downregulated writers / erasers - if contains(lower(dm_reactions(i)), "ac") - writers = histone_entrez(53:61); - erasers = histone_entrez(62:80); - elseif contains(lower(dm_reactions(i)), "me") - writers = histone_entrez(21:52); - erasers = histone_entrez(1:20); - end - - % Compute upregulated section / numerator - z_up_write = sum(ismember(string(DE{j}.upreg), string(writers)), 'all') + 0.1; - z_up_erase = sum(ismember(string(DE{j}.upreg), string(erasers)), 'all') + 0.1; - - % Compute downregulated section / denominator - z_down_write = sum(ismember(string(DE{j}.downreg), string(writers))) + 0.1; - z_down_erase = sum(ismember(string(DE{j}.downreg), string(erasers)), 'all') + 0.1; - - % Compute gamma using numerator / denominator - numerator = (z_up_write / z_up_erase); - denominator = (z_down_write / z_down_erase); - gamma = log(numerator / denominator); - hyperparams.gamma = gamma; - - % Constrain the metabolic model to be medium-specific - mediumModel = addMediumConstraints(tmp, medium(j), medium_file); - - try - % Compute flux using iMAT - hyperparams.hscore = false; - [mdl, soln] = CFR(mediumModel, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); - - % Get the growth rate - grates(j, 1) = soln.x(3743); - - % Ensure there's growth - tmp2 = mediumModel; - tmp2.lb(3743) = soln.x(3743) * 0.99; - tmp2.c(3743) = 0; - - hyperparams.hscore = true; - % Compute metabolic flux when optimizing histone markers - [~, soln] = CFR(tmp2, hyperparams, ... - DE{j}.upreg, DE{j}.downreg); - - % Store data here - fluxes(:, j) = soln.x(1:length(eGEM.rxns)); - catch ME - grates(j, 1) = NaN; - fluxes(:, j) = NaN(length(eGEM.rxns), 1); - end - end - flux{i, 1} = fluxes; - grate{i, 1} = grates; - save(fileName, 'flux', 'grate', 'j', 'i', '-append'); -end \ No newline at end of file From 9012112bfa5c3b1ef312ec23c06011a8ccece6f6 Mon Sep 17 00:00:00 2001 From: ScottCampit Date: Wed, 7 Oct 2020 19:47:50 -0400 Subject: [PATCH 12/18] Add parallel processing --- srv/matlab/CBM/CancerCellLineModels.m | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/srv/matlab/CBM/CancerCellLineModels.m b/srv/matlab/CBM/CancerCellLineModels.m index fbf67e1..3f4984b 100644 --- a/srv/matlab/CBM/CancerCellLineModels.m +++ b/srv/matlab/CBM/CancerCellLineModels.m @@ -21,6 +21,12 @@ % Initialize metabolic modeling components clear all; + +% Initialize the Umich Cluster profiles +setupUmichClusters +NP = str2num(getenv('SLURM_NTASKS')); +thePool = parpool('current', NP); + initCobraToolbox; changeCobraSolver('gurobi', 'all'); %% 2. Load metabolic models % This code block loads specific versions of the eGEMM. There are currently @@ -433,6 +439,5 @@ save(filepaths(2), 'write_gamma_flux', 'write_gamma_grate', 'i', 'j', 'k', '-append'); end end -end -%% -% \ No newline at end of file +end +delete(thePool) \ No newline at end of file From 33d1378d9c2f9b3f5860a615eee6ddd3523359a2 Mon Sep 17 00:00:00 2001 From: narnij Date: Thu, 8 Oct 2020 00:49:20 -0400 Subject: [PATCH 13/18] modify function generate_corrtable to show only 1 and -1 --- src/python/EDA/MET2GCP_CORR.ipynb | 409 +++++++++++++++++++++++++++++- 1 file changed, 407 insertions(+), 2 deletions(-) diff --git a/src/python/EDA/MET2GCP_CORR.ipynb b/src/python/EDA/MET2GCP_CORR.ipynb index dab5d39..1fde710 100644 --- a/src/python/EDA/MET2GCP_CORR.ipynb +++ b/src/python/EDA/MET2GCP_CORR.ipynb @@ -2176,9 +2176,410 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 14, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/html": [ + "

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" + ], + "text/plain": [ + " H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 \\\n", + "2-aminoadipate NaN NaN NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN NaN NaN NaN \n", + "Alpha-glycerophosphate NaN NaN 1 1 NaN \n", + "4-pyridoxate NaN NaN NaN NaN NaN \n", + "Aconitate NaN 1 NaN NaN 1 \n", + "... ... ... ... ... ... \n", + "C56:3 TAG -1 -1 NaN NaN -1 \n", + "C56:2 TAG -1 -1 NaN NaN NaN \n", + "C58:8 TAG -1 -1 NaN NaN NaN \n", + "C58:7 TAG -1 -1 NaN NaN NaN \n", + "C58:6 TAG -1 -1 NaN NaN NaN \n", + "\n", + " H3K9me1K14ac0 H3K9me2K14ac0 H3K9me3K14ac0 \\\n", + "2-aminoadipate NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN 1 \n", + "Alpha-glycerophosphate -1 NaN NaN \n", + "4-pyridoxate NaN NaN NaN \n", + "Aconitate NaN NaN 1 \n", + "... ... ... ... \n", + "C56:3 TAG NaN NaN -1 \n", + "C56:2 TAG NaN NaN -1 \n", + "C58:8 TAG NaN NaN NaN \n", + "C58:7 TAG NaN NaN NaN \n", + "C58:6 TAG NaN NaN -1 \n", + "\n", + " H3K9ac1K14ac0 H3K9me0K14ac1 ... H3K27ac1K36me0 \\\n", + "2-aminoadipate 1 NaN ... NaN \n", + "3-phosphoglycerate NaN NaN ... 1 \n", + "Alpha-glycerophosphate NaN 1 ... NaN \n", + "4-pyridoxate NaN NaN ... NaN \n", + "Aconitate 1 NaN ... NaN \n", + "... ... ... ... ... \n", + "C56:3 TAG NaN NaN ... NaN \n", + "C56:2 TAG NaN NaN ... NaN \n", + "C58:8 TAG -1 NaN ... NaN \n", + "C58:7 TAG -1 NaN ... NaN \n", + "C58:6 TAG -1 NaN ... NaN \n", + "\n", + " H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "2-aminoadipate NaN NaN NaN \n", + "3-phosphoglycerate 1 1 NaN \n", + "Alpha-glycerophosphate NaN NaN 1 \n", + "4-pyridoxate NaN NaN NaN \n", + "Aconitate NaN NaN NaN \n", + "... ... ... ... \n", + "C56:3 TAG NaN NaN NaN \n", + "C56:2 TAG NaN NaN NaN \n", + "C58:8 TAG NaN -1 NaN \n", + "C58:7 TAG NaN -1 NaN \n", + "C58:6 TAG NaN -1 NaN \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 \\\n", + "2-aminoadipate NaN NaN NaN NaN NaN \n", + "3-phosphoglycerate NaN NaN NaN NaN NaN \n", + "Alpha-glycerophosphate -1 NaN 1 NaN -1 \n", + "4-pyridoxate NaN NaN NaN NaN NaN \n", + "Aconitate NaN NaN NaN NaN NaN \n", + "... ... ... ... ... ... \n", + "C56:3 TAG NaN NaN NaN NaN NaN \n", + "C56:2 TAG -1 NaN NaN NaN NaN \n", + "C58:8 TAG NaN NaN 1 NaN NaN \n", + "C58:7 TAG NaN NaN 1 NaN NaN \n", + "C58:6 TAG NaN NaN NaN NaN NaN \n", + "\n", + " H3K79me2 \n", + "2-aminoadipate NaN \n", + "3-phosphoglycerate NaN \n", + "Alpha-glycerophosphate -1 \n", + "4-pyridoxate NaN \n", + "Aconitate NaN \n", + "... ... \n", + "C56:3 TAG NaN \n", + "C56:2 TAG NaN \n", + "C58:8 TAG NaN \n", + "C58:7 TAG NaN \n", + "C58:6 TAG NaN \n", + "\n", + "[225 rows x 42 columns]" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "def generate_corrtable(df,mt,hm,corr):\n", " \"\"\"\n", @@ -2209,6 +2610,10 @@ " for c in (df_hm.columns):\n", " if np.isnan(newpvalues[c][r]) == False:\n", " new_corr[c][r] = corr[c][r]\n", + " if (new_corr[c][r]) > 0:\n", + " new_corr[c][r] = 1\n", + " elif (new_corr[c][r] < 0):\n", + " new_corr[c][r] = -1\n", " new_corr.to_csv('new_corr.csv')\n", " return new_corr\n", " \n", From 26502ec5a042a9187c9e06d08426a84da735728d Mon Sep 17 00:00:00 2001 From: narnij Date: Wed, 13 Jan 2021 18:52:57 -0500 Subject: [PATCH 14/18] linear regression --- src/python/EDA/.ipynb | 756 +++++++++++++++ src/python/EDA/CCLE metabolomics dataset.xlsx | Bin 0 -> 2105137 bytes src/python/EDA/GCP_proteomics_remapped.csv | 867 ++++++++++++++++++ src/python/EDA/LASSO.ipynb | 175 ++++ src/python/EDA/corr.csv | 226 +++++ src/python/EDA/correlation.csv | 268 ++++++ src/python/EDA/linear regression.ipynb | 756 +++++++++++++++ src/python/EDA/new_corr.csv | 226 +++++ src/python/EDA/pvalues<0.05.csv | 226 +++++ 9 files changed, 3500 insertions(+) create mode 100644 src/python/EDA/.ipynb create mode 100644 src/python/EDA/CCLE metabolomics dataset.xlsx create mode 100644 src/python/EDA/GCP_proteomics_remapped.csv create mode 100644 src/python/EDA/LASSO.ipynb create mode 100644 src/python/EDA/corr.csv create mode 100644 src/python/EDA/correlation.csv create mode 100644 src/python/EDA/linear regression.ipynb create mode 100644 src/python/EDA/new_corr.csv create mode 100644 src/python/EDA/pvalues<0.05.csv diff --git a/src/python/EDA/.ipynb b/src/python/EDA/.ipynb new file mode 100644 index 0000000..4dc2540 --- /dev/null +++ b/src/python/EDA/.ipynb @@ -0,0 +1,756 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import numpy as np\n", + "from sklearn.model_selection import train_test_split\n", + "from sklearn.linear_model import LinearRegression\n", + "from scipy.stats import pearsonr\n", + "from sklearn.metrics import mean_squared_error\n", + "from sklearn.metrics import mean_absolute_error\n", + "from sklearn.model_selection import KFold\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 2-aminoadipate 3-phosphoglycerate Alpha-glycerophosphate 4-pyridoxate \\\n", + "0 6.112727 6.034198 5.896896 6.000532 \n", + "1 5.577413 5.727045 5.111468 6.073250 \n", + "2 5.886398 5.574881 5.541259 5.848375 \n", + "3 5.770030 6.099229 6.233259 5.543495 \n", + "4 5.480683 5.469742 6.509397 6.251005 \n", + "\n", + " Aconitate Adenine Adipate Alpha-ketoglutarate AMP Citrate \\\n", + "0 5.513618 5.868529 5.977177 5.693074 5.923737 5.641242 \n", + "1 5.802494 5.824473 5.888821 5.768379 5.760784 5.914742 \n", + "2 5.665026 5.875548 5.894904 5.839640 5.742613 5.570208 \n", + "3 5.767759 6.155905 6.111148 5.949481 6.342703 6.054781 \n", + "4 5.190578 5.897085 6.148333 5.607481 5.871600 5.128463 \n", + "\n", + " ... C56:8 TAG C56:7 TAG C56:6 TAG C56:5 TAG C56:4 TAG C56:3 TAG \\\n", + "0 ... 6.070239 6.133433 6.091089 6.257711 6.372732 6.202511 \n", + "1 ... 6.248653 6.633575 6.378052 6.341043 6.360945 6.333540 \n", + "2 ... 5.942887 5.946988 5.837980 5.913350 6.137530 5.807546 \n", + "3 ... 6.516922 6.113791 6.282113 6.248667 6.109480 6.043570 \n", + "4 ... 6.161981 6.777932 6.676390 6.695659 6.751029 6.385056 \n", + "\n", + " C56:2 TAG C58:8 TAG C58:7 TAG C58:6 TAG \n", + "0 5.939576 6.309821 6.115974 5.999436 \n", + "1 6.137271 7.065858 6.832174 6.363064 \n", + "2 5.704149 5.881193 5.785208 5.504225 \n", + "3 5.846802 6.429402 5.779815 6.241530 \n", + "4 6.682612 6.757899 6.728570 6.879260 \n", + "\n", + "[5 rows x 225 columns]\n", + " H3K4me0 H3K4me1 H3K4me2 H3K4ac1 H3K9me0K14ac0 H3K9me1K14ac0 \\\n", + "0 0.116020 -0.153144 -0.348607 -1.417128 -1.281177 -0.719707 \n", + "1 -0.058624 0.219592 0.110946 -0.170282 0.334630 0.497303 \n", + "2 0.480909 0.298440 0.073777 0.413953 -0.479543 0.133280 \n", + "3 -0.079957 -0.617656 -0.566702 0.079932 0.373140 0.159682 \n", + "4 -0.059965 -0.063483 -0.267980 0.357422 0.075651 0.047830 \n", + "\n", + " H3K9me2K14ac0 H3K9me3K14ac0 H3K9ac1K14ac0 H3K9me0K14ac1 ... \\\n", + "0 -0.208080 -0.033416 -0.967821 -1.150058 ... \n", + "1 0.307907 -0.466686 0.062518 -0.517698 ... \n", + "2 0.053279 -0.220467 -0.427160 0.215504 ... \n", + "3 0.060946 -0.181112 0.208328 0.182229 ... \n", + "4 0.115243 -0.498239 -0.059567 0.845077 ... \n", + "\n", + " H3K27ac1K36me0 H3K27ac1K36me1 H3K27ac1K36me2 H3K27ac1K36me3 \\\n", + "0 0.396178 1.261963 0.492776 -0.211349 \n", + "1 -1.198709 -1.394997 -1.123119 -1.501911 \n", + "2 0.055683 -0.659294 0.114288 -1.289012 \n", + "3 1.098303 0.381884 0.258282 0.751323 \n", + "4 -0.185237 0.239421 0.358072 -0.176527 \n", + "\n", + " H3.3K27me0K36me0 H3K56me0 H3K56me1 H3K79me0 H3K79me1 H3K79me2 \n", + "0 -0.554973 -0.222912 -0.310910 -0.272655 0.271469 0.469647 \n", + "1 -0.180229 -0.075173 NaN 0.051018 0.099032 0.169761 \n", + "2 0.280396 0.117564 NaN 0.185984 0.191760 -0.437561 \n", + "3 0.031194 -0.199316 0.037929 0.003978 -0.225147 -0.061445 \n", + "4 -0.351188 0.037021 NaN 0.045495 -0.153684 -0.106306 \n", + "\n", + "[5 rows x 42 columns]\n" + ] + } + ], + "source": [ + "md = pd.read_excel(io='CCLE metabolomics dataset.xlsx',sheet_name=\"All\")\n", + "mt = md.drop(['Tissue', 'Medium','Culture'], axis=1)\n", + "hm = pd.read_csv('GCP_proteomics_remapped.csv')\n", + "merge_tb = mt.merge(hm,how='inner',left_on='CCL', right_on='Cell Line')\n", + "MET = merge_tb.iloc[:,1:226]\n", + "GCP = merge_tb.iloc[:,227:269]\n", + "print(MET.head())\n", + "print(GCP.head())\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(259, 42)\n", + "(604, 225)\n" + ] + } + ], + "source": [ + "# GCP.to_numpy()\n", + "# MET.to_numpy()\n", + "GCP = np.nan_to_num(GCP, nan=0)\n", + "MET = np.nan_to_num(MET, nan=0)\n", + "Xtrain, Xtest, Ytrain, Ytest =train_test_split(GCP, MET, test_size=0.3, random_state=0)\n", + "\n", + "# print(GCP.shape)\n", + "# print(Xtrain)\n", + "print(Xtest.shape)\n", + "# print(MET.shape)\n", + "print(Ytrain.shape)\n", + "# print(Ytest.shape)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "scrolled": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), 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[]\n", + "for i in range(Ytrain.shape[1]):\n", + " mdl_G2M = LinearRegression().fit(Xtrain, Ytrain[:, i])\n", + " GCP2MET_models.append(mdl_G2M)\n", + "\n", + "# GCP2MET_models.append(mdl_G2M.coef_)\n", + "# Ypred = mdl_G2M.coef_ * Xtest\n", + "print(GCP2MET_models)\n", + "# print(len(GCP2MET_models))\n", + "\n", + "MET2GCP_models = []\n", + "\n", + "for j in range(Xtrain.shape[1]):\n", + " mdl_M2G = LinearRegression().fit(Ytrain, Xtrain[:,j])\n", + " MET2GCP_models.append(mdl_M2G)\n", + "\n", + "# MET2GCP_models.append(mdl_M2G.coef_)\n", + "# print(MET2GCP_models)\n", + "# print(len(MET2GCP_models))" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "def evaluate_models(models, Xtest, Ytest):\n", + " \"\"\"\n", + " evaluate_models returns results from the model predictions, including the pearson\n", + " correlation coefficient, p-Values, and MSE.\n", + "\n", + " :param models: A list of scikit-learn model objects.\n", + " :param Xtest: A numpy array or pandas dataframe containing validation set input data.\n", + " :param Ytest: A numpy array or pandas dataframe containing validation set output data.\n", + " :return pred_resul: A dictionary containing the final MSE, pValue, or rValue.\n", + " \n", + " \"\"\"\n", + " \n", + " predictions = []\n", + " rValue = list()\n", + " pValue = list()\n", + " MSE = list()\n", + " for i in range(len(models)):\n", + " mdl = models[i]\n", + " Ypred = mdl.predict(Xtest)\n", + " predictions.append(Ypred)\n", + " \n", + " r, pvalue = pearsonr(Ypred, Ytest[:, i])\n", + " rValue.append(r)\n", + " pValue.append(pvalue)\n", + " \n", + " mse = mean_squared_error(Ypred, Ytest[:, i])\n", + " MSE.append(mse)\n", + " \n", + "\n", + " df_MSE = pd.DataFrame(MSE)\n", + " df_pValue = pd.DataFrame(pValue)\n", + " df_rValue = pd.DataFrame(rValue)\n", + " \n", + " return df_MSE, df_pValue, df_rValue\n", + "\n", + "mse1 = evaluate_models(GCP2MET_models, Xtest, Ytest)\n", + "\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 0\n", + "0 0.105660\n", + "1 0.113761\n", + "2 0.211453\n", + "3 0.124643\n", + "4 0.102915\n", + ".. ...\n", + "220 0.157474\n", + "221 0.174273\n", + "222 0.269746\n", + "223 0.353366\n", + "224 0.266817\n", + "\n", + "[225 rows x 1 columns]\n" + ] + } + ], + "source": [ + "mse1,p1,pearson1 = evaluate_models(GCP2MET_models, Xtest, Ytest)\n", + "print(mse1)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 0 1 2 3 4 5 6 \\\n", + "mse1 0.098891 0.094329 0.319502 0.113154 0.105149 0.133179 0.045786 \n", + "mse2 0.123628 0.103319 0.335725 0.139940 0.102402 0.140503 0.043725 \n", + "mse3 0.099345 0.103648 0.278150 0.128813 0.099365 0.136939 0.038375 \n", + "\n", + " 7 8 9 ... 215 216 217 \\\n", + "mse1 0.080428 0.250379 0.112139 ... 0.145670 0.202951 0.192299 \n", + "mse2 0.064761 0.253493 0.116281 ... 0.101652 0.203684 0.191712 \n", + "mse3 0.067909 0.191660 0.102278 ... 0.124050 0.197997 0.183160 \n", + "\n", + " 218 219 220 221 222 223 224 \n", + "mse1 0.224030 0.169372 0.142034 0.170940 0.298064 0.340335 0.290046 \n", + "mse2 0.250278 0.189576 0.166025 0.201022 0.316814 0.396047 0.300359 \n", + "mse3 0.250604 0.200674 0.176717 0.198773 0.277209 0.326478 0.239974 \n", + "\n", + "[3 rows x 225 columns]\n" + ] + } + ], + "source": [ + "\n", + "kf = KFold(n_splits=3)\n", + "\n", + "KFold(n_splits=3, random_state=None, shuffle=True)\n", + "mse_result = pd.DataFrame()\n", + "pvalue_result = pd.DataFrame()\n", + "rvalue_result = pd.DataFrame()\n", + "for train_index, test_index in kf.split(Xtrain, Ytrain):\n", + "# print(\"TRAIN:\", train_index, \"TEST:\", test_index)\n", + " X_train, X_test = Xtrain[train_index], Xtrain[test_index]\n", + " y_train, y_test = Ytrain[train_index], Ytrain[test_index]\n", + " v_GCP2MET_models = []\n", + " final_metrics = []\n", + " for i in range(y_train.shape[1]):\n", + " mdl_G2M = LinearRegression().fit(X_train, y_train[:, i])\n", + " v_GCP2MET_models.append(mdl_G2M)\n", + " df_MSE, df_pValue, df_rValue = evaluate_models(v_GCP2MET_models, X_test, y_test)\n", + "# print(\"mse:_\")\n", + "# print(df_MSE)\n", + " mse_result = pd.concat([mse_result,df_MSE],axis = 1)\n", + " pvalue_result = pd.concat([pvalue_result,df_pValue],axis = 1)\n", + " rvalue_result = pd.concat([rvalue_result,df_rValue],axis = 1)\n", + "\n", + " \n", + "mse_result.columns = [\"mse1\",\"mse2\",\"mse3\"]\n", + "mse_result = mse_result.T\n", + "print(mse_result)\n", + " \n", + " \n", + "\n", + "# MET2GCP_models = []\n", + "\n", + "# for j in range(Xtrain.shape[1]):\n", + "# mdl_M2G = LinearRegression().fit(Ytrain, Xtrain[:,j])\n", + "# MET2GCP_models.append(mdl_M2G)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0 mse1\n", + "1 mse1\n", + "2 mse3\n", + "3 mse1\n", + "4 mse3\n", + " ... \n", + "220 mse1\n", + "221 mse1\n", + "222 mse3\n", + "223 mse3\n", + "224 mse3\n", + "Length: 225, dtype: object\n", + " 0 1 2 3 4 5 6 \\\n", + "mse1 0.098891 0.094329 0.319502 0.113154 0.105149 0.133179 0.045786 \n", + "mse2 0.123628 0.103319 0.335725 0.139940 0.102402 0.140503 0.043725 \n", + "mse3 0.099345 0.103648 0.278150 0.128813 0.099365 0.136939 0.038375 \n", + "\n", + " 7 8 9 ... 215 216 217 \\\n", + "mse1 0.080428 0.250379 0.112139 ... 0.145670 0.202951 0.192299 \n", + "mse2 0.064761 0.253493 0.116281 ... 0.101652 0.203684 0.191712 \n", + "mse3 0.067909 0.191660 0.102278 ... 0.124050 0.197997 0.183160 \n", + "\n", + " 218 219 220 221 222 223 224 \n", + "mse1 0.224030 0.169372 0.142034 0.170940 0.298064 0.340335 0.290046 \n", + "mse2 0.250278 0.189576 0.166025 0.201022 0.316814 0.396047 0.300359 \n", + "mse3 0.250604 0.200674 0.176717 0.198773 0.277209 0.326478 0.239974 \n", + "\n", + "[3 rows x 225 columns]\n" + ] + } + ], + "source": [ + "minMSE = mse_result.idxmin()\n", + "print(minMSE)\n", + "\n", + "print(mse_result)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "# pvalue_result.columns = [\"p1\",\"p2\",\"p3\"]\n", + "\n", + "# print(pvalue_result)" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "# rvalue_result.columns = [\"r1\",\"r2\",\"r3\"]\n", + "# print(rvalue_result)" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0.09889121752201889\n", + "0.0943285422996137\n", + "0.31950231427523035\n", + "0.11315431881789152\n", + "0.10514939486950832\n", + "0.13317884818626838\n", + "0.04578579033959973\n", + "0.08042755920071351\n", + "0.2503789550024557\n", + "0.11213885851416264\n", + 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"stdout", + "output_type": "stream", + "text": [ + " 0\n", + "0 0.098891\n", + "1 0.094329\n", + "2 0.278150\n", + "3 0.113154\n", + "4 0.099365\n", + ".. ...\n", + "220 0.142034\n", + "221 0.170940\n", + "222 0.277209\n", + "223 0.326478\n", + "224 0.239974\n", + "\n", + "[225 rows x 1 columns]\n" + ] + } + ], + "source": [ + "mse_min = pd.DataFrame()\n", + "MSE_min = list()\n", + "for index in mse_result:\n", + " v = mse_result[index][minMSE[index]]\n", + " MSE_min.append(v)\n", + "# print(v)\n", + "mse_min = pd.DataFrame(MSE_min)\n", + "print(mse_min)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 0GCP2MET_models 0v_GCP2MET_models\n", + "0 0.105660 0.098891\n", + "1 0.113761 0.094329\n", + "2 0.211453 0.278150\n", + "3 0.124643 0.113154\n", + "4 0.102915 0.099365\n", + ".. ... ...\n", + "220 0.157474 0.142034\n", + "221 0.174273 0.170940\n", + "222 0.269746 0.277209\n", + "223 0.353366 0.326478\n", + "224 0.266817 0.239974\n", + "\n", + "[225 rows x 2 columns]\n" + ] + } + ], + "source": [ + "raw = mse1.join(mse_min, lsuffix='GCP2MET_models', rsuffix='v_GCP2MET_models')\n", + "print(raw)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression(), LinearRegression()]\n" + ] + } + ], + "source": [ + "GCP2MET_models\n", + "v_GCP2MET_models\n", + "new = list()\n", + "for index, row in raw.iterrows():\n", + " if row['0GCP2MET_models'] < row['0v_GCP2MET_models']:\n", + " \n", + " new.append(GCP2MET_models[index])\n", + " else:\n", + " new.append(v_GCP2MET_models[index])\n", + " \n", + " \n", + "print(new)" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [], + "source": [ + "# mse_result,p_result,pearson_result = evaluate_models(new, Xtest, Ytest)\n", + "# print(mse_result)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.3" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff 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