Commit 321bb974 authored by Devi Sribala Ganapathi's avatar Devi Sribala Ganapathi
Browse files

All code runs, all data included

parent 83fc801f
Title,Filename,Process,Peaks,Eutectic_peak,mp_C,Hm,H_eutectic
Q2 #1,20180906_Q2.txt,3,[67.38726],67.38726,65.28511644578583,-18381.0729133209,nan
Q5 #1,20180919-Q5-2.txt,3,[57.04232],57.04232,55.014503794402636,-15384.900236398706,nan
Q6 #1,20180917_Q6-2.txt,3,[122.9585 137.2036],122.9585,120.8578423669195,-19147.892061039136,nan
Q2:Q6 50:50,20180917_Q2-Q6-5050-2.txt,3,[56.31582 95.68381],56.31582,53.75580495222857,-17003.648439724057,-0.23388297393439217
Q2:Q5 50:50,20180919-Q2-Q5-5050-2.txt,3,[36.68502 40.22322],40.22322,37.925419288414126,-15238.177290298034,-0.6687146091494379
Q6:Q5 50:50,20210410_Q6Q5_5050_rerun.txt,3,[48.23338 89.48495],48.23338,46.265492327360356,-9239.907953769527,-0.15913415025185643
Q5:Q2:Q6 54:33:12 (Regular Sol. Predicted Eutectic),20210415_Q2-Q5-Q6-regular-A.txt,3,[ 0.7149675 0.475622 0.9701874 3.409954 32.4528 123.1663 ],32.4528,30.459959940383182,-15642.956510402342,nan
Q5:Q2:Q6 52:36:12 (Ideal Sol. Predicted Eutectic),20210415_Q2-Q5-Q6-ideal-A.txt,3,[ 0.7209272 1.38571 3.645454 3.172442 32.36832 ],32.36832,29.871339168180658,-16123.970193225765,nan
,comp1,comp2,thesis_T_e,thesis_H_m,thesis_FileOrNote,thesis_L_model,thesis_xe_model,Title,Filename,Process,Peaks,Eutectic_peak,T_e,Hm,H_eutectic,L_model,xe_model,mesg
0,Q2,Q12,49.83328239,-16250.445,LfromBinaryPhaseDiagram,2800.0,0.300858053,Q2:Q12 50:50,20180908_Q2-Q12-5050-2.txt,3,[52.92007 64.72949 79.17563],52.920069999999996,49.8776408,-16589.475,-0.1131846,-215.08569541577597,0.34815603728922606,The solution converged.
1,Q3,Q6,56.34741502,-18441.08616,20180913-Q3-Q6-5050-2.txt,1057.22725,0.260293318,Q3:Q6 50:50,20180913-Q3-Q6-5050-2.txt,3,[58.46526 90.25358],58.46526,56.3831497,-18746.811,-0.39179509999999995,-517.9756626431143,0.26179160808820223,The solution converged.
2,Q6,Q5,42.390246600000005,-10498.15745,20180913-Q6-Q5-5050-2.txt,564.5683452999999,0.793511773,Q6:Q5 50:50,20180913-Q6-Q5-5050-2.txt,3,[ 45.5039 94.81039 117.6418 121.7074 ],45.5039,42.6620527,-11109.527,-0.2141213,2000.0,0.5,"The iteration is not making good progress, as measured by the
improvement from the last ten iterations."
3,Q12,Q5,47.92092593,-18957.77366,20180913-Q12-Q5-5050-2.txt,3677.918882,0.8618217420000001,Q5:Q12 50:50,20190226_Q5-Q12-5050.txt,3,[51.43587 73.4606 ],51.43587,48.6808947,-18836.72,-0.0944051,2583.4412027714684,0.8318305972050315,The solution converged.
4,Q2,Q6,53.63336432,-16817.77758,20180917_Q2-Q6-5050-2.txt,1386.29188,0.223017241,Q2:Q6 50:50,20180917_Q2-Q6-5050-2.txt,3,[56.31582 95.68381],56.315819999999995,53.755805,-17003.648,-0.23388299999999998,-1031.8595797797566,0.26994851954218047,The solution converged.
5,Q6,Q12,79.15148420000001,-18155.77726,20180917_Q6Q12-5050-2.txt,1663.028346,0.5850125110000001,Q6:Q12 50:50,20180917_Q6Q12-5050-2.txt,3,[81.86661 91.72535],81.86661,78.98280820000001,-18582.673,-0.5068361,31.00083712924053,0.5929728270196812,The solution converged.
6,Q2,Q5,37.89362319,-15117.564869999998,LfromBinaryPhaseDiagram,2500.0,0.6372741120000001,Q2:Q5 50:50,20180919-Q2-Q5-5050-2.txt,3,[36.68502 40.22322],40.22322,37.925419299999994,-15238.177,-0.6687145999999999,1399.4506303369085,0.6132486136141377,The solution converged.
7,Q3,Q5,32.5058857,-15336.242219999998,20180919-Q3Q5-5050-2.txt,1202.4910439999999,0.6203236329999999,Q3:Q5 50:50,20180919-Q3Q5-5050-2.txt,3,[34.26512],34.26512,32.5320508,-15587.523000000001,-0.4496186,-94.65439174424547,0.5860787124588496,The solution converged.
8,Q2,Q22,25.88062871,-15621.7886,20180920_Q2-Q22-5050-2.txt,896.9079522,0.630019232,Q2:Q22 50:50,20190726_Q2Q22_5050.txt,3,[1.219529e-02 2.759625e+01 3.631074e+01],27.59625,26.085289399999997,-17372.672,-0.5977028,-526.1984580931214,0.6295031682260829,The solution converged.
9,Q5,Q22,28.70895025,-14866.865630000002,20180920_Q5-Q22-5050-2.txt,2844.568252,0.578362216,Q5:Q22 50:50,20190920_Q5Q22_5050.txt,3,[-4.756067 30.43406 ],30.43406,28.137047999999997,-16400.168999999998,,1568.8989541778515,0.5772539369578216,The solution converged.
10,Q3,Q22,26.47498285,-16094.89974,20180920_Q3-Q22-5050-2.txt,694.5775232999999,0.648585913,Q3:Q22 50:50,20180920_Q3-Q22-5050-2.txt,3,[28.32526],28.325259999999997,26.498922399999998,-16255.248,-0.5804912,-369.8933534108403,0.6308930898368209,The solution converged.
11,Q6,Q22,37.29587121,-17627.16287,20180920_Q6-Q22-5050-2.txt,1212.330911,0.850555653,Q6:Q22 50:50,20180920_Q6-Q22-5050-2.txt,3,[ 39.67181 85.63837 104.0259 117.2992 129.6497 ],39.67181,37.3980527,-18400.367,-0.3535562,-827.3934459327563,0.8256764375925711,The solution converged.
12,Q2,Q3,38.39939602,-15595.17328,20180920_Q2-Q3-5050-2.txt,935.6085542000002,0.470459685,Q2:Q3 50:50,20180920_Q2-Q3-5050-2.txt,3,[40.094],40.094,38.4397419,-15687.042,-0.6927399999999999,-464.9643159448873,0.4975542552874148,The solution converged.
13,Q12,Q22,38.17042511,-17548.921130000002,20180926_Q12-Q22-5050-2.txt,2836.156909,0.8567185190000001,Q12:Q22 50:50,20200302_Q12Q22_5050_3.txt,3,[-18.40106 40.0828 61.8247 88.84954],40.0828,38.8922889,-17775.963,-0.0922944,1711.4979422096203,0.832833121750239,The solution converged.
14,Q3,Q12,51.49973103,-16331.081430000002,20181010_Q3-Q12-5050-3.txt,1102.471215,0.343932415,Q3:Q12 50:50,20181010_Q3-Q12-5050-3.txt,3,[52.95434 78.0235 ],52.95434,51.4997921,-16677.014,-0.3780821,2000.0,0.9,"The iteration is not making good progress, as measured by the
improvement from the last ten iterations."
15,Q1,Q2,45.77029,-14731.128709999999,20181018_Q1-Q2-5050.txt,498.92334589999996,0.66071781,Q1:Q2 50:50,20181018_Q1-Q2-5050.txt,3,[48.43594 64.67865],48.43594,45.8016053,-15348.464,-0.4922437,-1692.3923198755422,0.6344041036212483,The solution converged.
16,Q1,Q3,51.58368,-15568.747480000002,20181024_Q1-Q3-5050.txt,1114.409612,0.6570423470000001,Q1:Q3 50:50,20181024_Q1-Q3-5050.txt,3,[53.20344 64.40982],53.20344,51.5952976,-16028.375,-0.7734404,-311.2715794070275,0.6619277478745315,The solution converged.
17,Q1,Q5,38.81847,-14788.71121,20181024_Q1-Q5-5050.txt,883.8925252999999,0.731251311,Q1:Q5 50:50,20181024_Q1-Q5-5050.txt,3,[41.56289 44.71508 69.41831],41.56289,38.8001047,-15222.793,-0.2493972,-1077.2971158844853,0.7042403402293969,The solution converged.
18,Q1,Q12,89.42256,-17891.73057,20181024_Q1-Q12-5050.txt,4933.9781570000005,0.48998881200000005,Q1:Q12 50:50,20181024_Q1-Q12-5050.txt,3,[ 26.27812 59.41484 91.28962 100.6647 ],91.28962,89.4359292,-18103.376,-0.3136874,3923.1151054330535,0.5427376391104541,The solution converged.
19,Q1,Q6,80.03118,-18902.45119,20190110_Q1-Q6-5050.txt,1879.21452,0.409885958,Q1:Q6 50:50,20190110_Q1-Q6-5050.txt,3,[81.96518],81.96518,80.0380428,-19232.048,-0.7340781999999999,-175.00692856861056,0.4266950298775618,The solution converged.
20,Q1,Q22,30.7135,-16714.55905,20190110_Q1-Q22-5050.txt,194.2856105,0.73717184,Q1:Q22 50:50,20190110_Q1-Q22-5050.txt,3,[33.96339 37.33146 40.72372 68.8025 ],33.963390000000004,30.81937013,-17065.80807,-0.03586369,-1559.351166128997,0.7253576914225033,The solution converged.
comp1,comp2,thesis_T_e,thesis_H_m,thesis_FileOrNote,thesis_L_model,thesis_xe_model,Title,Filename,Process,Peaks,Eutectic_peak,T_e,Hm,H_eutectic
Q2,Q12,49.83328239,-16250.445,LfromBinaryPhaseDiagram,2800,0.300858053,Q2:Q12 50:50,20180908_Q2-Q12-5050-2.txt,3,[52.92007 64.72949 79.17563],52.92007,49.8776408,-16589.475,-0.1131846
Q3,Q6,56.34741502,-18441.08616,20180913-Q3-Q6-5050-2.txt,1057.22725,0.260293318,Q3:Q6 50:50,20180913-Q3-Q6-5050-2.txt,3,[58.46526 90.25358],58.46526,56.3831497,-18746.811,-0.3917951
Q6,Q5,42.3902466,-10498.15745,20180913-Q6-Q5-5050-2.txt,564.5683453,0.793511773,Q6:Q5 50:50,20180913-Q6-Q5-5050-2.txt,3,[ 45.5039 94.81039 117.6418 121.7074 ],45.5039,42.6620527,-11109.527,-0.2141213
Q12,Q5,47.92092593,-18957.77366,20180913-Q12-Q5-5050-2.txt,3677.918882,0.861821742,Q5:Q12 50:50,20190226_Q5-Q12-5050.txt,3,[51.43587 73.4606 ],51.43587,48.6808947,-18836.72,-0.0944051
Q2,Q6,53.63336432,-16817.77758,20180917_Q2-Q6-5050-2.txt,1386.29188,0.223017241,Q2:Q6 50:50,20180917_Q2-Q6-5050-2.txt,3,[56.31582 95.68381],56.31582,53.755805,-17003.648,-0.233883
Q6,Q12,79.1514842,-18155.77726,20180917_Q6Q12-5050-2.txt,1663.028346,0.585012511,Q6:Q12 50:50,20180917_Q6Q12-5050-2.txt,3,[81.86661 91.72535],81.86661,78.9828082,-18582.673,-0.5068361
Q2,Q5,37.89362319,-15117.56487,LfromBinaryPhaseDiagram,2500,0.637274112,Q2:Q5 50:50,20180919-Q2-Q5-5050-2.txt,3,[36.68502 40.22322],40.22322,37.9254193,-15238.177,-0.6687146
Q3,Q5,32.5058857,-15336.24222,20180919-Q3Q5-5050-2.txt,1202.491044,0.620323633,Q3:Q5 50:50,20180919-Q3Q5-5050-2.txt,3,[34.26512],34.26512,32.5320508,-15587.523,-0.4496186
Q2,Q22,25.88062871,-15621.7886,20180920_Q2-Q22-5050-2.txt,896.9079522,0.630019232,Q2:Q22 50:50,20190726_Q2Q22_5050.txt,3,[1.219529e-02 2.759625e+01 3.631074e+01],27.59625,26.0852894,-17372.672,-0.5977028
Q5,Q22,28.70895025,-14866.86563,20180920_Q5-Q22-5050-2.txt,2844.568252,0.578362216,Q5:Q22 50:50,20190920_Q5Q22_5050.txt,3,[-4.756067 30.43406 ],30.43406,28.137048,-16400.169,nan
Q3,Q22,26.47498285,-16094.89974,20180920_Q3-Q22-5050-2.txt,694.5775233,0.648585913,Q3:Q22 50:50,20180920_Q3-Q22-5050-2.txt,3,[28.32526],28.32526,26.4989224,-16255.248,-0.5804912
Q6,Q22,37.29587121,-17627.16287,20180920_Q6-Q22-5050-2.txt,1212.330911,0.850555653,Q6:Q22 50:50,20180920_Q6-Q22-5050-2.txt,3,[ 39.67181 85.63837 104.0259 117.2992 129.6497 ],39.67181,37.3980527,-18400.367,-0.3535562
Q2,Q3,38.39939602,-15595.17328,20180920_Q2-Q3-5050-2.txt,935.6085542,0.470459685,Q2:Q3 50:50,20180920_Q2-Q3-5050-2.txt,3,[40.094],40.094,38.4397419,-15687.042,-0.69274
Q12,Q22,38.17042511,-17548.92113,20180926_Q12-Q22-5050-2.txt,2836.156909,0.856718519,Q12:Q22 50:50,20200302_Q12Q22_5050_3.txt,3,[-18.40106 40.0828 61.8247 88.84954],40.0828,38.8922889,-17775.963,-0.0922944
Q3,Q12,51.49973103,-16331.08143,20181010_Q3-Q12-5050-3.txt,1102.471215,0.343932415,Q3:Q12 50:50,20181010_Q3-Q12-5050-3.txt,3,[52.95434 78.0235 ],52.95434,51.4997921,-16677.014,-0.3780821
Q1,Q2,45.77029,-14731.12871,20181018_Q1-Q2-5050.txt,498.9233459,0.66071781,Q1:Q2 50:50,20181018_Q1-Q2-5050.txt,3,[48.43594 64.67865],48.43594,45.8016053,-15348.464,-0.4922437
Q1,Q3,51.58368,-15568.74748,20181024_Q1-Q3-5050.txt,1114.409612,0.657042347,Q1:Q3 50:50,20181024_Q1-Q3-5050.txt,3,[53.20344 64.40982],53.20344,51.5952976,-16028.375,-0.7734404
Q1,Q5,38.81847,-14788.71121,20181024_Q1-Q5-5050.txt,883.8925253,0.731251311,Q1:Q5 50:50,20181024_Q1-Q5-5050.txt,3,[41.56289 44.71508 69.41831],41.56289,38.8001047,-15222.793,-0.2493972
Q1,Q12,89.42256,-17891.73057,20181024_Q1-Q12-5050.txt,4933.978157,0.489988812,Q1:Q12 50:50,20181024_Q1-Q12-5050.txt,3,[ 26.27812 59.41484 91.28962 100.6647 ],91.28962,89.4359292,-18103.376,-0.3136874
Q1,Q6,80.03118,-18902.45119,20190110_Q1-Q6-5050.txt,1879.21452,0.409885958,Q1:Q6 50:50,20190110_Q1-Q6-5050.txt,3,[81.96518],81.96518,80.0380428,-19232.048,-0.7340782
Q1,Q22,30.7135,-16714.55905,20190110_Q1-Q22-5050.txt,194.2856105,0.73717184,Q1:Q22 50:50,20190110_Q1-Q22-5050.txt,3,[33.96339 37.33146 40.72372 68.8025 ],33.96339,30.81937013,-17065.80807,-0.03586369
\ No newline at end of file
,n,T_e,components,composition,infodict,ier,mesg
6,3,33.54772846934014,"Q5,Q2,Q6","[0.507174004169903, 0.3808492684627987, 0.11197672736729825]","{'nfev': 13, 'fjac': array([[ 0.67204038, 0.10289819, 0.06361912, -0.73056574],
[ 0.45148681, -0.8183778 , 0.16586124, 0.31449562],
[-0.36001827, -0.1238744 , 0.88388108, -0.27165458],
[-0.46358196, -0.55165649, -0.43266255, -0.54182101]]), 'r': array([-1.36880222, -0.91205101, -0.91005378, 0.01065893, 1.06102204,
-0.05651336, -0.00295068, -1.29914651, -0.00280484, -0.01467842]), 'qtf': array([ 2.62566453e-09, 2.76081262e-09, -2.54314409e-09, -6.62765425e-10]), 'fvec': array([-5.68178837e-12, 2.37249109e-12, 2.28819741e-12, 0.00000000e+00])}",1.0,The solution converged.
3,2,37.92541930002869,"Q5,Q2","[0.6132486136122364, 0.38675138638776363]","{'nfev': 11, 'fjac': array([[-0.68374977, -0.07617593, 0.72572962],
[ 0.42817964, -0.8472081 , 0.3144847 ],
[-0.59088785, -0.52577149, -0.61189533]]), 'r': array([ 1.37792364, 0.8883382 , -0.01154583, 1.12980586, -0.00498065,
-0.01625358]), 'qtf': array([-1.34253349e-08, 2.17638406e-08, -4.73735978e-09]), 'fvec': array([ 1.98685512e-12, -1.35358391e-12, 0.00000000e+00])}",1.0,The solution converged.
4,2,50.72806292975878,"Q5,Q6","[0.8865135828990608, 0.11348641710093928]","{'nfev': 12, 'fjac': array([[-0.71941721, 0.0976039 , 0.68768623],
[ 0.21125859, -0.91242229, 0.35050729],
[-0.66167113, -0.39744061, -0.63579264]]), 'r': array([ 1.45415155e+00, 6.67779218e-01, -1.39463952e-02, 1.54284214e+00,
-1.30710216e-03, -1.58052990e-02]), 'qtf': array([-5.31196044e-09, -8.01272479e-09, -1.01628741e-08]), 'fvec': array([-1.62980740e-12, -1.99382177e-12, 0.00000000e+00])}",1.0,The solution converged.
5,2,53.75580499998193,"Q2,Q6","[0.7300514804577525, 0.26994851954224763]","{'nfev': 11, 'fjac': array([[-0.66793834, 0.06924763, 0.74098795],
[ 0.3546559 , -0.84571612, 0.39872727],
[-0.65427637, -0.52912098, -0.54032714]]), 'r': array([ 1.34954962, 0.67913841, -0.01057623, 1.24588072, 0.00150268,
-0.01339503]), 'qtf': array([5.09404183e-11, 2.05170174e-11, 8.49983772e-11]), 'fvec': array([-2.40807374e-13, -1.69281256e-13, 0.00000000e+00])}",1.0,The solution converged.
0,1,55.77999999999997,Q5,,,,
1,1,68.48000000000002,Q2,,,,
2,1,123.39999999999998,Q6,,,,
20180919-Q2-Q5-5050-2.txt
20210415_Q2-Q5-Q6-regular-A.txt
20210415_Q2-Q5-Q6-ideal-A.txt
20180917_Q2-Q6-5050-2.txt
20210410_Q6Q5_5050_rerun.txt
comp,NameQuinone,MW_Quinone,HaveQuinone,HaveHydroquinone,mp_C,mp_hq,Hfus,Hfus_hq,InChIKeyQuinone,InChIKeyHydroquinone
Q1,p-Benzoquinone,108.09,Y,Y,113.9,171.39,19037,30673,AZQWKYJCGOJGHM-UHFFFAOYSA-N,QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Q2,Methyl-p-benzoquinone,122.12,Y,Y,68.48,126.05,21586,27610,VTWDKFNVVLAELH-UHFFFAOYSA-N,CNHDIAIOKMXOLK-UHFFFAOYSA-N
Q3,"2,6-Dimethylbenzoquinone",136.15,Y,,71.08,150.15,20309,29208,SENUUPBBLQWHMF-UHFFFAOYSA-N,SGWZVZZVXOJRAQ-UHFFFAOYSA-N
Q6,"2,5-Dimethyl-1,4-benzoquinone",136.15,Y,,123.4,214,23397,33613,MYKLQMNSFPAPLZ-UHFFFAOYSA-N,GPASWZHHWPVSRG-UHFFFAOYSA-N
Q4,"2-Chloro-1,4-benzoquinone",142.54,Y,Y,54.87,105.03,18981,26094,WOGWYSWDBYCVDY-UHFFFAOYSA-N,AJPXTSMULZANCB-UHFFFAOYSA-N
Q5,"2-tert-Butyl-1,4-benzoquinone",164.2,Y,Y,55.78,129.26,19442,27740,NCCTVAJNFXYWTM-UHFFFAOYSA-N,BGNXCDMCOKJUMV-UHFFFAOYSA-N
Q12,"2,3,5,6-Tetramethyl-1,4-benzoquinone",164.2,Y,,110.68,230,18465,34717,WAMKWBHYPYBEJY-UHFFFAOYSA-N,SUNVJLYYDZCIIK-UHFFFAOYSA-N
Q22,"2-Isopropyl-5-methyl-1,4-benzoquinone",164.2,Y,,45.75,141.46,19844,28608,KEQHJBNSCLWCAE-UHFFFAOYSA-N,OQIOHYHRGZNZCW-UHFFFAOYSA-N
Q14,"2,6-Dimethoxy-1,4-benzoquinone",168.15,Y,,255,160,31161,29887,OLBNOBQOQZRLMP-UHFFFAOYSA-N,GXAVBFNRWXCOPY-UHFFFAOYSA-N
Q16,"2,6-Dichloro-1,4-benzoquinone",176.98,Y,,120.3,161.72,23213,30006,JCARTGJGWCGSSU-UHFFFAOYSA-N,QQAHQUBHRBQWBL-UHFFFAOYSA-N
Q26,"2,5-Dichloro-1,4-benzoquinone",176.98,Y,Y,160.46,169.15,25583,30519,LNXVNZRYYHFMEY-UHFFFAOYSA-N,AYNPIRVEWMUJDE-UHFFFAOYSA-N
Q17,"Tetrafluoro-1,4-benzoquinone",180.06,Y,Y,178.86,173,26669,30784,JKLYZOGJWVAIQS-UHFFFAOYSA-N,ZSDAMBJDFDRLSS-UHFFFAOYSA-N
Q24,"2,3-dimethoxy-5-methyl-1,4-benzoquinone",182.18,Y,,58.19,76.25,19549,24109,UIXPTCZPFCVOQF-UHFFFAOYSA-N,DSBZYDDWLLIJJS-UHFFFAOYSA-N
Q25,"2,3,5-trimethylbenzoquinone",150.17,Y,Y,31.23,170.21,15079,30592,QIXDHVDGPXBRRD-UHFFFAOYSA-N,AUFZRCJENRSRLY-UHFFFAOYSA-N
Q27,"Tetrachloro-1,4-benzoquinone",245.88,Y,Y,289,239,33167,35338,UGNWTBMOAKPKBL-UHFFFAOYSA-N,STOSPPMGXZPHKP-UHFFFAOYSA-N
Q30,"2-formyl-1,4-benzoquinone",136.1,,Y,92,97.01,21544,25541,DDPQLHOTRNIDCP-UHFFFAOYSA-N,CLFRCXCBWIQVRN-UHFFFAOYSA-N
Q31,"Methoxycarbonyl-1,4-benzoquinone",166.13,,Y,53.09,83.95,19248,24640,LSFYMYHEOPWITI-UHFFFAOYSA-N,XGDPKUKRQHHZTH-UHFFFAOYSA-N
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......@@ -4,7 +4,7 @@
## Repository Structure
- Assumes that all of the data files are in a folder ../data/ which is organized into subfolders named with the YYYYMMDD date.
- Also assumes that there is another folder ../plots/ which has subfolders for different plots.
- Also assumes that there is another folder ../pub_out/
- Also assumes that there is another folder ../Analysis Files/
# Data Files:
......
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