From de87fd075231771085d74976679460afa39417c4 Mon Sep 17 00:00:00 2001 From: e-stan Date: Fri, 4 Mar 2022 16:45:38 -0600 Subject: [PATCH] fixed bug in library creation with M+1 --- GUI/buildGUI.py | 1 + exampleData/Asp-Mal_1uM_5Da.DecoID | Bin 45980 -> 46409 bytes exampleData/Asp-Mal_1uM_5Da_decoID.csv | 2 +- exampleData/Asp-Mal_1uM_5Da_scanInfo.csv | 8 +- .../IROA_P1-6_DIA_test_pos1_decoID.csv | 306 ------ .../IROA_P1-6_DIA_test_pos1_scanInfo.csv | 987 +----------------- src/DecoID/DecoID.py | 62 +- src/setup.py | 4 +- 8 files changed, 49 insertions(+), 1321 deletions(-) diff --git a/GUI/buildGUI.py b/GUI/buildGUI.py index 0a7214d..86e4122 100644 --- a/GUI/buildGUI.py +++ b/GUI/buildGUI.py @@ -21,6 +21,7 @@ '--add-binary=%s' % '../src/DecoID/model.zip;.', '--add-binary=%s' % '../src/DecoID/frac_shared_frag_log_reg_Negative.pkl;.', '--add-binary=%s' % '../src/DecoID/frac_shared_frag_log_reg_Positive.pkl;.', + #'--add-data=%s' % 'C:/Users/Ethan/AppData/Local/Programs/Python/Python37/Lib/site-packages/matplotlib/mpl-data/matplotlibrc;.', '-y', 'decoIDGUI.py']) diff --git a/exampleData/Asp-Mal_1uM_5Da.DecoID b/exampleData/Asp-Mal_1uM_5Da.DecoID index 2c87d22564a9ce9a175597f1527bfeb6352c27f7..7b4aef89959e7bc0b5a0708e2817e926a27fcadb 100644 GIT binary patch delta 29079 zcmdqJXIN9+x-Kjty@^N>0w}0-P!UL|c2pz?NDob#N{c}{5;|5;Cq<-LL8S!{NTd@L z4eeD#0t86JfJlG{(o4<=zN_rL*WPQL@}2XYlRvpG^>U8PF~|KpcX?*c*yayEHuK8g zm6fB=0j-+=Y>lH?tGvLm-EDJi*X%})P7 zPJM(ma&tvQay!Wt1c_*0(zRgS5sr193FEdO3diavEOMeB4Ix!$?s0;9-$zxMLOSk87S-EJMHxyC^j#!t=bU9nA(ZIygV%hBLMH*MRAnUAK7 z=*$v_LpsD;{(2+ic6?866ezU!l}w6|gHj$!Y;i=nj+{c|ljxxqr(j|R_p zYKvi6lppY>_SLE`DerByS)aZ4t`O3%*7gZ%69&(?Yg;F^N@u5*9%w%oqFvQ-W;SRd z5fS^$SrUG}yT9X#uJ&4E>%a*4?KNc~A?^6V_6yqDYx*vUC>bH`%E9*Y+LcLx!5Grm zwGMB+%7J!R9JB0f;Ud5aO%-Sy1++pSm) z!au4jv)nVPv%UNZoEE<%CcZS(Jwpu0sLG-%yehX2BB}@Ksgc`n(8}uz^Y44yPiJ^z 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-0,133.014373779297,0.45985111999999995,133.0142,-1,C4H6O5,BJEPYKJPYRNKOW-UWTATZPHSA-N,D-Malic acid,HMDB0031518,99.29750772089815,-1.306470060813177,0.5,0.9485918506154046,BJEPYKJPYRNKOW-UWTATZPHSA-N,False +0,133.014373779297,0.45985111999999995,133.0142,-1,C4H6O5,BJEPYKJPYRNKOW-UWTATZPHSA-N,D-Malic acid,HMDB0031518,99.29582003923348,-1.306470060813177,0.5,0.9490455124187609,BJEPYKJPYRNKOW-UWTATZPHSA-N,False diff --git a/exampleData/Asp-Mal_1uM_5Da_scanInfo.csv b/exampleData/Asp-Mal_1uM_5Da_scanInfo.csv index 1f6ea82..51201cd 100644 --- a/exampleData/Asp-Mal_1uM_5Da_scanInfo.csv +++ b/exampleData/Asp-Mal_1uM_5Da_scanInfo.csv @@ -1,5 +1,5 @@ #featureID,Signal to Noise Ratio,numComponents,componentID,componentRT,componentAbundance,componentMz,spectrum -0,0.9192114566444355,4,CKLJMWTZIZZHCS-UHFFFAOYSA-N,-1,0.051408149384595404,132.0302,58.52:23.32877273895343 59.01:18545.06345114211 61.26:507.5946350097656 62.86:44.24069812537039 64.4:799.5025634765625 69.0:1734.9635009765625 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135.05:2844.9923095703125 150.28:592.6956787109375 150.94:596.8324584960938 152.97:563.3756103515625 154.64:544.3151245117188 -0,0.9192114566444355,4,BJEPYKJPYRNKOW-UWTATZPHSA-N,-1,0.9485918506154046,133.0142,59.01:18484.087916045388 61.26:507.5946350097656 64.4:799.5025634765625 69.0:1734.9635009765625 71.01:122334.42108663266 72.02:635.2949829101562 72.99:34134.450834197414 88.04:9366.116519689054 88.75:516.1272583007812 89.02:19803.427909648926 90.97:5356.241760253906 91.03:1543.0557861328125 94.98:6032.30029296875 94.99:569.9058227539062 100.86:501.6908264160156 104.16:524.3865356445312 112.98:761.331787109375 112.99:777.9542236328125 115.0:320260.0033887699 115.01:952.2254638671875 116.01:9659.14501953125 117.01:763.6163330078125 123.87:593.7644653320312 132.03:2265.729886952858 132.06:883.7042846679688 132.98:2192.9652099609375 133.01:136191.50253192964 134.02:1392.5369873046875 134.04:1481.1002807617188 134.05:610.4221801757812 134.87:602.8185424804688 134.89:4933.556396484375 134.91:648.490966796875 134.92:9633.553344726562 134.96:527.3844604492188 134.97:7289.983825683594 135.02:682.0730590820312 135.05:2844.9923095703125 150.28:592.6956787109375 150.94:596.8324584960938 152.97:563.3756103515625 154.64:544.3151245117188 -0,0.9192114566444355,4,original,0.45985111999999995,0.0,133.014373779297,59.01:37029.1513671875 61.26:1015.1892700195312 64.4:1599.005126953125 69.0:3469.927001953125 71.01:145088.41796875 72.02:1270.5899658203125 72.99:30533.87158203125 88.04:35079.95593261719 88.75:1032.2545166015625 89.02:22240.83935546875 90.97:10712.483520507812 91.03:3086.111572265625 94.98:12064.6005859375 94.99:1139.8116455078125 100.86:1003.3816528320312 104.16:1048.7730712890625 112.98:1522.66357421875 112.99:1555.908447265625 115.0:353300.7158203125 115.01:1904.450927734375 116.01:19318.2900390625 117.01:1527.232666015625 123.87:1187.5289306640625 132.03:12027.57421875 132.06:1767.4085693359375 132.98:4385.930419921875 133.01:117590.35546875 134.02:2785.073974609375 134.04:2962.2005615234375 134.05:1220.8443603515625 134.87:1205.6370849609375 134.89:9867.11279296875 134.91:1296.98193359375 134.92:19267.106689453125 134.96:1054.7689208984375 134.97:14579.967651367188 135.02:1364.1461181640625 135.05:5689.984619140625 150.28:1185.391357421875 150.94:1193.6649169921875 152.97:1126.751220703125 154.64:1088.6302490234375 -0,0.9192114566444355,4,residual,0.45985111999999995,0.0,133.014373779297,59.01:18484.087916045388 61.26:507.5946350097656 64.4:799.5025634765625 69.0:1734.9635009765625 71.01:20621.063375657875 72.02:635.2949829101562 88.04:9366.116519689054 88.75:516.1272583007812 89.02:2437.4114458198237 90.97:5356.241760253906 91.03:1543.0557861328125 94.98:6032.30029296875 94.99:569.9058227539062 100.86:501.6908264160156 104.16:524.3865356445312 112.98:761.331787109375 112.99:777.9542236328125 115.0:28389.75322687917 115.01:952.2254638671875 116.01:9659.14501953125 117.01:763.6163330078125 123.87:593.7644653320312 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134.96:527.3844604492188 134.97:7289.983825683594 135.02:682.0730590820312 135.05:2844.9923095703125 150.28:592.6956787109375 150.94:596.8324584960938 152.97:563.3756103515625 154.64:544.3151245117188 diff --git a/exampleData/IROA_P1-6_DIA_test_pos1_decoID.csv b/exampleData/IROA_P1-6_DIA_test_pos1_decoID.csv index d80bd7e..e69de29 100644 --- a/exampleData/IROA_P1-6_DIA_test_pos1_decoID.csv +++ b/exampleData/IROA_P1-6_DIA_test_pos1_decoID.csv @@ -1,306 +0,0 @@ -#featureID,isolation_center_m/z,rt,compound_m/z,compound_rt,compound_formula,DB_Compound_ID,Compound_Name,DB_Spectrum_ID,dot_product,ppm_Error,isotope_similiarity,Abundance,ComponentID,redundant -5,103.03896999999999,5.32,103.039,-1,C4H6O3,WDJHALXBUFZDSR-UHFFFAOYSA-N,Acetoacetic acid,HMDB0000060,0.04601146027597365,0.29115197880493576,0.9652441810536441,0.0,original,False -59,377.14556,2.6399999999999997,377.1456,-1,C17H20N4O6,AUNGANRZJHBGPY-SCRDCRAPSA-N,Riboflavin,HMDB0000244,55.49846469634445,0.10605984599870816,0.9735602210382349,0.0,original,False -6,89.107324,3.05,89.1073,-1,C4H12N2,KIDHWZJUCRJVML-UHFFFAOYSA-N,Putrescine,HMDB0001414,0.056739969815363854,-0.26933812994384276,0.5,0.0,original,False -14,146.081169,1.905,146.0812,-1,C6H11NO3,UZTFMUBKZQVKLK-UHFFFAOYSA-N,4-Acetamidobutanoic acid,HMDB0003681,0.1793136714200916,0.21221078814749664,0.957260664836596,0.0,residual,False -309,365.04929100000004,8.47,365.0493,-1,C10H13N4O9P,DCTLYFZHFGENCW-UUOKFMHZSA-N,Xanthylic acid,HMDB0001554,18.676742965338846,0.024654204785942685,0.8714309252646354,0.0,original,False -74,104.070605,5.550000000000001,104.0706,-1,C4H9NO2,QCHPKSFMDHPSNR-UHFFFAOYSA-N,3-Aminoisobutanoic acid,HMDB0003911,0.07930766506699946,-0.048044306089957564,0.9958430093452914,0.0,original,False -13,107.04914099999999,3.04,107.0492,-1,C7H6O,HUMNYLRZRPPJDN-UHFFFAOYSA-N,Benzaldehyde,HMDB0006115,0.007105442969656495,0.5511487477266046,0.929074484468317,0.0,residual,False -18,105.018235,3.165,105.0183,-1,C3H4O4,OFOBLEOULBTSOW-UHFFFAOYSA-N,Malonic acid,HMDB0000691,0.26615067358758854,0.6189401297042383,0.5,0.0,original,False -152,102.054955,4.6850000000000005,102.055,-1,C4H7NO2,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,1-Aminocyclopropanecarboxylic acid,HMDB0036458,7.944798008238478,0.440938903947121,0.9757221852479123,1.0,original,False -159,104.070605,5.8100000000000005,104.0706,-1,C4H9NO2,QWCKQJZIFLGMSD-GSVOUGTGSA-N,D-alpha-Aminobutyric acid,HMDB0000650,0.0011649650723766967,-0.048044306089957564,0.9974059693995158,0.0,original,False -159,104.070605,5.8100000000000005,104.0706,-1,C4H9NO2,QCHPKSFMDHPSNR-UHFFFAOYSA-N,3-Aminoisobutanoic acid,HMDB0003911,0.08274410003518648,-0.048044306089957564,0.9974059693995158,0.0,original,False 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-22,181.070664,5.67,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-PHYPRBDBSA-N,D-Galactose,HMDB0000143,0.06800359470687332,0.1988174075198281,0.7666176729975653,0.0,original,False -22,181.070664,5.67,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.09927320061708081,0.1988174075198281,0.7666176729975653,0.0,original,False -22,181.070664,5.67,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.13747843582393074,0.1988174075198281,0.7666176729975653,0.0,original,False -22,181.070664,5.67,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,Alpha-D-Glucose,HMDB0003345,0.019680073484336848,0.1988174075198281,0.7666176729975653,0.0,original,False -126,345.07808900000003,6.175000000000001,345.0781,-1,C12H17N4O4PS,HZSAJDVWZRBGIF-UHFFFAOYSA-N,Thiamine monophosphate,HMDB0002666,88.14745812837623,0.031876842728857435,0.9629684981388436,0.2536319488598978,HZSAJDVWZRBGIF-UHFFFAOYSA-N,False -12,206.04478400000002,2.875,206.0448,-1,C10H7NO4,FBZONXHGGPHHIY-UHFFFAOYSA-N,Xanthurenic acid,HMDB0000881,59.03221284336756,0.07765302123845849,0.9926924744978697,1.0,original,False -56,154.086255,10.75,154.0863,-1,C8H11NO2,VYFYYTLLBUKUHU-UHFFFAOYSA-N,Dopamine,HMDB0000073,7.56208245683814,0.29204421899975935,0.979225375950624,0.0,original,False -56,154.086255,10.75,154.0863,-1,C8H11NO2,QHGUCRYDKWKLMG-QMMMGPOBSA-N,p-Octopamine,HMDB0004825,1.353529213509283,0.29204421899975935,0.979225375950624,0.0,original,False -207,364.065276,7.665,364.0653,-1,C10H14N5O8P,RQFCJASXJCIDSX-UUOKFMHZSA-N,Guanosine monophosphate,HMDB0001397,42.2809214246101,0.06592224410945811,0.9755634776197025,1.0,original,False -254,608.088847,7.01,608.0889,-1,C17H27N3O17P2,LFTYTUAZOPRMMI-NESSUJCYSA-N,UDP-N-acetyl-alpha-D-galactosamine,HMDB0060522,26.900330413428314,0.08715831615947185,0.9751402550012733,0.0,original,False -254,608.088847,7.01,608.0889,-1,C17H27N3O17P2,LFTYTUAZOPRMMI-UHFFFAOYSA-N,UDP-N-acetyl-alpha-D-glucosamine(2-),HMDB0062760,76.28945218019668,0.08715831615947185,0.9751402550012733,1.0,original,False -10,133.060768,6.775,133.0608,-1,C4H8N2O3,JSJWCHRYRHKBBW-UHFFFAOYSA-N,Ureidopropionic acid,HMDB0000026,1.9031967085969521,0.24049162262818816,0.9705957825612652,0.0,original,False -63,151.060099,4.17,151.0601,-1,C5H10O5,ZAQJHHRNXZUBTE-WUJLRWPWSA-N,D-Xylulose,HMDB0001644,0.0031095725069420627,0.00661988178278132,0.8923368277881312,0.0,original,False -58,118.08625500000001,3.92,118.0863,-1,C5H11NO2,JJMDCOVWQOJGCB-UHFFFAOYSA-N,5-Aminopentanoic acid,HMDB0003355,0.0025786012687896882,0.38107737421143467,0.9979726557851485,0.0,residual,False -65,208.09681899999998,0.965,208.0968,-1,C11H13NO3,CBQJSKKFNMDLON-JTQLQIEISA-N,N-Acetyl-L-phenylalanine,HMDB0000512,0.009565136948115631,-0.09130365409598752,0.8828670417834953,0.0,original,False -24,343.123488,7.02,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,8.876250214190852,0.03497283161712005,0.9621579651777753,0.0,original,False -24,343.123488,7.02,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,9.626758387526188,0.03497283161712005,0.9621579651777753,0.0,original,False -194,240.109115,5.02,240.1091,-1,C9H13N5O3,FEMXZDUTFRTWPE-UHFFFAOYSA-N,Dihydrobiopterin,HMDB0000038,0.1828275558901849,-0.06247159750911726,0.9741664330867013,0.0,original,False -368,608.088847,7.01,608.0889,-1,C17H27N3O17P2,LFTYTUAZOPRMMI-NESSUJCYSA-N,UDP-N-acetyl-alpha-D-galactosamine,HMDB0060522,26.900330413428314,0.08715831615947185,0.9751402550012733,0.0,original,False -368,608.088847,7.01,608.0889,-1,C17H27N3O17P2,LFTYTUAZOPRMMI-UHFFFAOYSA-N,UDP-N-acetyl-alpha-D-glucosamine(2-),HMDB0062760,76.28945218019668,0.08715831615947185,0.9751402550012733,1.0,original,False -230,363.2166,1.205,363.2166,-1,C21H30O5,JYGXADMDTFJGBT-VWUMJDOOSA-N,Cortisol,HMDB0000063,0.02089287100963677,0.0,0.8802739909939844,0.0,original,False -94,220.081563,6.705,220.0825,-1,C9H17NOS2,OGYHCBGORZWBPH-UHFFFAOYSA-N,1-Isothiocyanato-7-(methylsulfinyl)heptane,HMDB0038441,0.18619172581191945,4.257512475144163,0.2518599450611174,0.0,original,False -253,385.128865,5.82,385.1282,-1,C21H20O7,AWCUZBLYCWUTRL-UHFFFAOYSA-N,(+)-Zeylenol,HMDB0029541,0.0020149539568669697,-1.726694777931898,0.9312855451295151,0.0,original,False -315,346.054711,5.2,346.0547,-1,C10H12N5O7P,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,Cyclic GMP,HMDB0001314,99.54496662701311,-0.03178688115656853,0.9691379851900974,1.0,original,False -29,170.092403,5.18,170.0924,-1,C7H11N3O2,JDHILDINMRGULE-LURJTMIESA-N,3-Methylhistidine,HMDB0000479,0.016960440581914805,-0.017637471982953457,0.9908245696943656,0.0,residual,False -79,114.06618799999998,2.765,114.0662,-1,C4H7N3O,DDRJAANPRJIHGJ-UHFFFAOYSA-N,Creatinine,HMDB0000562,89.71525434290231,0.10520207804555964,0.9975541162715399,0.8647451378892277,DDRJAANPRJIHGJ-UHFFFAOYSA-N,False -68,148.06043400000001,3.455,148.0605,-1,C5H9NO4,WHUUTDBJXJRKMK-UHFFFAOYSA-N,DL-Glutamate,HMDB0060475,0.24993134308855988,0.44576392350352395,0.5584308460046477,0.0,original,False -68,148.06043400000001,3.455,148.0605,-1,C5H9NO4,VZXPDPZARILFQX-BYPYZUCNSA-N,O-Acetylserine,HMDB0003011,0.02778871700575421,0.44576392350352395,0.5584308460046477,0.0,original,False -50,268.10402999999997,2.54,268.1041,-1,C10H13N5O4,OIRDTQYFTABQOQ-KQYNXXCUSA-N,Adenosine,HMDB0000050,99.85964595919744,0.26109268126495777,0.981669362001527,1.0,original,False -50,268.10402999999997,2.54,268.1041,-1,C10H13N5O4,HBOMLICNUCNMMY-XLPZGREQSA-N,Zidovudine,HMDB0014638,0.005728755556135603,0.26109268126495777,0.981669362001527,0.0,original,False -50,268.10402999999997,2.54,268.1041,-1,C10H13N5O4,OIRDTQYFTABQOQ-UHTZMRCNSA-N,Vidarabine,HMDB0014340,92.9743554830123,0.26109268126495777,0.981669362001527,0.0,original,False -33,132.065519,6.18,132.0655,-1,C5H9NO3,PMMYEEVYMWASQN-UHFFFAOYSA-N,4-Hydroxy-2-pyrrolidinecarboxylic acid,HMDB0036576,0.012433137095839401,-0.14386798426069888,0.9604391649835391,0.0,residual,False -33,132.065519,6.18,132.0655,-1,C5H9NO3,PMMYEEVYMWASQN-DMTCNVIQSA-N,4-Hydroxyproline,HMDB0000725,0.012433137095839401,-0.14386798426069888,0.9604391649835391,0.0,residual,False -33,132.065519,6.18,132.0655,-1,C5H9NO3,KTHDTJVBEPMMGL-VKHMYHEASA-N,N-Acetyl-L-alanine,HMDB0000766,0.0033168410395215953,-0.14386798426069888,0.9604391649835391,0.0,residual,False -222,241.12951600000002,6.05,241.1295,-1,C10H16N4O3,MYYIAHXIVFADCU-QMMMGPOBSA-N,Anserine,HMDB0000194,12.125517060396412,-0.0663543820012781,0.9921325207282882,1.0,original,False -48,190.086255,1.165,190.0863,-1,C11H11NO2,GOLXRNDWAUTYKT-UHFFFAOYSA-N,Indole-3-propionic acid,HMDB0002302,0.40503222852182674,0.23673463396957745,0.8844728218833328,0.0,original,False -374,348.070361,7.074999999999999,348.0704,-1,C10H14N5O7P,LNQVTSROQXJCDD-KQYNXXCUSA-N,3'-AMP,HMDB0003540,2.651505318037911,0.1120463112779123,0.9683022792372272,0.0,original,False -78,150.077421,2.215,150.0774,-1,C6H7N5,FSASIHFSFGAIJM-UHFFFAOYSA-N,3-Methyladenine,HMDB0011600,99.69049808836459,-0.13992777751292654,0.9977798224988161,0.9376819924637942,FSASIHFSFGAIJM-UHFFFAOYSA-N,False -164,222.09721299999998,4.48,222.0972,-1,C8H15NO6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,beta-N-Acetylglucosamine,HMDB0000803,4.176886611476624,-0.05853292718085511,0.9919408282139769,0.0,original,False -285,233.128454,1.08,233.1285,-1,C13H16N2O2,ROBVIMPUHSLWNV-UHFFFAOYSA-N,Aminoglutethimide,HMDB0014501,0.0034559917430572306,0.19731611138959468,0.9989598837234552,0.0,original,False -285,233.128454,1.08,233.1285,-1,C13H16N2O2,DRLFMBDRBRZALE-UHFFFAOYSA-N,Melatonin,HMDB0001389,91.39886782232549,0.19731611138959468,0.9989598837234552,1.0,original,False -34,166.086255,3.395,166.0863,-1,C9H11NO2,TWLLPUMZVVGILS-UHFFFAOYSA-N,Ethyl 2-aminobenzoate,HMDB0033589,0.17777337824548142,0.27094355279473764,0.9927313643423469,0.0,original,False -82,120.065519,5.83,120.0655,-1,C4H9NO3,UKAUYVFTDYCKQA-VKHMYHEASA-N,L-Homoserine,HMDB0000719,0.0008089737902566882,-0.15824693178282248,0.9082598921085997,0.0,residual,False -38,139.050203,3.625,139.0502,-1,C6H6N2O2,LOIYMIARKYCTBW-UPHRSURJSA-N,(E)-Urocanic acid,HMDB0034174,90.66966194679017,-0.02157494168381356,0.9959618531787621,0.608960379055477,LOIYMIARKYCTBW-UPHRSURJSA-N,True -38,139.050203,3.625,139.0502,-1,C6H6N2O2,LOIYMIARKYCTBW-OWOJBTEDSA-N,Urocanic acid,HMDB0000301,90.66737355702253,-0.02157494168381356,0.9959618531787621,0.0,LOIYMIARKYCTBW-UPHRSURJSA-N,True -101,245.095439,2.46,245.0973,-1,C15H13FO2,SYTBZMRGLBWNTM-UHFFFAOYSA-N,Flurbiprofen,HMDB0014850,0.20559956119986394,7.5929605527706645,0.5,0.0,original,False -101,245.095439,2.46,245.0955,-1,C10H16N2O3S,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,Biotin,HMDB0000030,1.175231301231554,0.24888264031750648,0.9672677418997159,0.0,original,False -80,147.065185,5.945,147.0652,-1,C6H10O4,XJMMNTGIMDZPMU-UHFFFAOYSA-N,Methylglutaric acid,HMDB0000752,0.38694331089786743,0.10199558781060486,0.3735245154436728,0.0,residual,False -80,147.065185,5.945,147.0652,-1,C6H10O4,AQYCMVICBNBXNA-UHFFFAOYSA-N,2-Methylglutaric acid,HMDB0000422,0.03320555408854628,0.10199558781060486,0.3735245154436728,0.0,residual,False -76,343.123488,7.02,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,8.876250214190852,0.03497283161712005,0.9621579651777753,0.0,original,False -76,343.123488,7.02,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,9.626758387526188,0.03497283161712005,0.9621579651777753,0.0,original,False -383,348.070361,6.045,348.0704,-1,C10H14N5O7P,UDMBCSSLTHHNCD-KQYNXXCUSA-N,Adenosine monophosphate,HMDB0000045,0.0009976326314204153,0.1120463112779123,0.9787039027786106,0.0,residual,False -383,348.070361,6.045,348.0704,-1,C10H14N5O7P,LNQVTSROQXJCDD-KQYNXXCUSA-N,3'-AMP,HMDB0003540,98.23820204028702,0.1120463112779123,0.9787039027786106,0.7463680511401021,LNQVTSROQXJCDD-KQYNXXCUSA-N,False -35,175.071333,3.81,175.0714,-1,C6H10N2O4,HXFOXFJUNFFYMO-BYPYZUCNSA-N,N-Acetylasparagine,HMDB0006028,1.7476810062457868,0.3827011473167427,0.9092620295698823,0.0,original,False -88,190.049869,1.17,190.0499,-1,C10H7NO3,HCZHHEIFKROPDY-UHFFFAOYSA-N,Kynurenic acid,HMDB0000715,69.85550920026412,0.16311508221559284,0.993393434248188,1.0,original,False -120,260.043463,6.68,260.0435,-1,C6H13NO8S,MTDHILKWIRSIHB-QZABAPFNSA-N,Glucosamine 6-sulfate,HMDB0000592,0.5220401204230555,0.14228390744154495,0.9553436564091509,0.0,original,False -233,222.09721299999998,4.555,222.0972,-1,C8H15NO6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,beta-N-Acetylglucosamine,HMDB0000803,2.285113096998622,-0.05853292718085511,0.9928505522985731,0.0,original,False -401,786.164412,4.92,786.1644,-1,C27H33N9O15P2,VWWQXMAJTJZDQX-UYBVJOGSSA-N,FAD,HMDB0001248,0.003469049335296304,-0.015263982681656815,0.9786372636054874,0.0,original,False -113,343.123488,6.765000000000001,343.1235,-1,C12H22O11,RULSWEULPANCDV-PIXUTMIVSA-N,Turanose,HMDB0011740,0.14073022801615295,0.03497283161712005,0.8849626478781609,0.0,original,False -113,343.123488,6.765000000000001,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,8.653334138438748,0.03497283161712005,0.8849626478781609,0.0,original,False -113,343.123488,6.765000000000001,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UHFFFAOYSA-N,2-{[3_4-dihydroxy-2_5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3_4_5-triol,HMDB0125600,0.013643928073757468,0.03497283161712005,0.8849626478781609,0.0,original,False -113,343.123488,6.765000000000001,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,9.384994224712239,0.03497283161712005,0.8849626478781609,0.0,original,False -305,227.113866,6.8149999999999995,227.1139,-1,C9H14N4O3,CQOVPNPJLQNMDC-ZETCQYMHSA-N,Carnosine,HMDB0000033,97.37985556772901,0.1497046419852823,0.9941054275220824,0.82825515583653,CQOVPNPJLQNMDC-ZETCQYMHSA-N,False -128,122.027025,6.965,122.027,-1,C3H7NO2S,XUJNEKJLAYXESH-REOHCLBHSA-N,L-Cysteine,HMDB0000574,0.4561157597413834,-0.20487265008488478,0.9178421884006615,0.0,original,False -105,164.056686,3.45,164.0567,-1,C6H5N5O,HNXQXTQTPAJEJL-UHFFFAOYSA-N,Pterin,HMDB0000802,0.6068932338997272,0.08533635741657677,0.9977312351043461,0.0,original,False -42,168.065519,6.28,168.0655,-1,C8H9NO3,RADKZDMFGJYCBB-UHFFFAOYSA-N,Pyridoxal,HMDB0001545,0.015806143893999043,-0.11305114887291683,0.9715229596712776,0.0,original,False -145,124.039304,2.015,124.0393,-1,C6H5NO2,TWBYWOBDOCUKOW-UHFFFAOYSA-N,Isonicotinic acid,HMDB0060665,0.11562841148528846,-0.03224784302330353,0.9349752352714839,0.0,residual,False -125,343.123488,7.02,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,8.876250214190852,0.03497283161712005,0.9621579651777753,0.0,original,False -125,343.123488,7.02,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,9.626758387526188,0.03497283161712005,0.9621579651777753,0.0,original,False -131,343.123488,6.535,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,4.031259268814737,0.03497283161712005,0.5558204337365695,0.0,original,False -131,343.123488,6.535,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,4.372111876286561,0.03497283161712005,0.5558204337365695,0.0,original,False -242,206.06678200000002,1.105,206.0668,-1,C8H15NOS2,XQZVZULJKVALRI-UHFFFAOYSA-N,1-Isothiocyanato-6-(methylsulfinyl)hexane,HMDB0038461,1.3585179432430425,0.08735032307621554,0.8282215868373641,0.0,original,False -117,204.10190500000002,1.08,204.1019,-1,C12H13NO2,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,Methsuximide,HMDB0015611,4.049163821998812,-0.02449756662387802,0.9895326038576999,0.0,original,False -403,225.086983,5.97,225.087,-1,C10H12N2O4,VCKPUUFAIGNJHC-UHFFFAOYSA-N,Hydroxykynurenine,HMDB0000732,0.0019409338937581126,0.075526357672584,0.8892103746237369,0.0,original,False -403,225.086983,5.97,225.08705,-1,C12H14ClNO,BEQZHFIKTBVCAU-UHFFFAOYSA-N (M+1),Norketamine (M+1),HMDB0060549_M1,0.05936733930637584,0.29766270402838674,0.08721320416992306,0.0,original,False -273,205.09715400000002,4.5649999999999995,205.0972,-1,C11H12N2O2,SZQIFWWUIBRPBZ-UHFFFAOYSA-N,Ethotoin,HMDB0014892,4.263521791519856,0.2242839506643095,0.9923029407115603,0.0,original,False -273,205.09715400000002,4.5649999999999995,205.0972,-1,C11H12N2O2,QIVBCDIJIAJPQS-UHFFFAOYSA-N,(±)-Tryptophan,HMDB0030396,1.7733095255992408,0.2242839506643095,0.9923029407115603,0.0,original,False -273,205.09715400000002,4.5649999999999995,205.0972,-1,C11H12N2O2,QIVBCDIJIAJPQS-SECBINFHSA-N,D-Tryptophan,HMDB0013609,11.448715481126758,0.2242839506643095,0.9923029407115603,0.0,original,False -61,138.054955,2.99,138.055,-1,C7H7NO2,ALYNCZNDIQEVRV-UHFFFAOYSA-N,p-Aminobenzoic acid,HMDB0001392,4.76129613448284e-05,0.32595715235337086,0.9255379245365142,0.0,residual,False -61,138.054955,2.99,138.055,-1,C7H7NO2,WWNNZCOKKKDOPX-UHFFFAOYSA-N,Trigonelline,HMDB0000875,0.2284987495363727,0.32595715235337086,0.9255379245365142,0.0,residual,False -235,260.05298,7.585,260.053,-1,C6H14NO8P,XHMJOUIAFHJHBW-UKFBFLRUSA-N,Glucosamine 6-phosphate,HMDB0001254,0.24006152662144156,0.07690740558461692,0.9356873843848685,0.0,original,False -142,343.123488,7.02,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,8.876250214190852,0.03497283161712005,0.9621579651777753,0.0,original,False -142,343.123488,7.02,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,9.626758387526188,0.03497283161712005,0.9621579651777753,0.0,original,False -276,222.09721299999998,4.48,222.0972,-1,C8H15NO6,OVRNDRQMDRJTHS-FMDGEEDCSA-N,beta-N-Acetylglucosamine,HMDB0000803,4.176886611476624,-0.05853292718085511,0.9919408282139769,0.0,original,False -229,123.05528899999999,1.5550000000000002,123.0553,-1,C6H6N2O,DFPAKSUCGFBDDF-UHFFFAOYSA-N,Niacinamide,HMDB0001406,86.09262609207754,0.08939071294091419,0.9983386702980764,0.8342890045197526,DFPAKSUCGFBDDF-UHFFFAOYSA-N,False -280,220.117949,2.21,220.118,-1,C9H17NO5,GHOKWGTUZJEAQD-ZETCQYMHSA-N,Pantothenic acid,HMDB0000210,0.35913751764390645,0.23169396324387984,0.8987027250498304,0.0,original,False -280,220.117949,2.21,220.1193,-1,C10H13N5O,UZKQTCBAMSWPJD-FARCUNLSSA-N,Cis-zeatin,HMDB0012204,0.4506429468053172,6.137618518331997,0.4999999999999999,0.0,original,False -172,198.076084,6.415,198.0761,-1,C9H11NO4,WTDRDQBEARUVNC-LURJTMIESA-N,L-Dopa,HMDB0000181,0.0018910828354823995,0.08077704114963012,0.9869100126143637,0.0,original,False -172,198.076084,6.415,198.0761,-1,C9H11NO4,WTDRDQBEARUVNC-UHFFFAOYSA-N,DL-Dopa,HMDB0000609,2.837956665792835,0.08077704114963012,0.9869100126143637,0.0,original,False -75,133.060768,4.300000000000001,133.0608,-1,C4H8N2O3,JSJWCHRYRHKBBW-UHFFFAOYSA-N,Ureidopropionic acid,HMDB0000026,0.03964125564677899,0.24049162262818816,0.9847232703010725,0.0,residual,False -297,212.09173399999997,4.675,212.0918,-1,C10H13NO4,CJCSPKMFHVPWAR-JTQLQIEISA-N,Methyldopa,HMDB0011754,22.83821961645781,0.31118610229438737,0.9462191133287469,0.0,original,False -240,118.08625500000001,6.585,118.0863,-1,C5H11NO2,JJMDCOVWQOJGCB-UHFFFAOYSA-N,5-Aminopentanoic acid,HMDB0003355,0.0004174783509318811,0.38107737421143467,0.9987874212007031,0.0,residual,False -174,189.11213500000002,3.325,189.1122,-1,C9H16O4,BDJRBEYXGGNYIS-UHFFFAOYSA-N,Azelaic acid,HMDB0000784,0.05708672820503208,0.343711417450812,0.938002083598826,0.0,original,False -248,124.039304,1.26,124.0393,-1,C6H5NO2,TWBYWOBDOCUKOW-UHFFFAOYSA-N,Isonicotinic acid,HMDB0060665,0.004772071598700576,-0.03224784302330353,0.9349752352714839,0.0,residual,False -218,298.096836,1.3599999999999999,298.0969,-1,C11H15N5O3S,WUUGFSXJNOTRMR-IOSLPCCCSA-N,5'-Methylthioadenosine,HMDB0001173,99.51163627931675,0.21469533480370717,0.9712113378499776,1.0,original,False -268,261.036995,7.465,261.037,-1,C6H13O9P,NBSCHQHZLSJFNQ-GASJEMHNSA-N,Glucose 6-phosphate,HMDB0001401,0.004223394387320828,0.01915437307028536,0.9829257034844185,0.0,original,False -66,169.09715400000002,4.835,169.0972,-1,C8H12N2O2,NHZMQXZHNVQTQA-UHFFFAOYSA-N,Pyridoxamine,HMDB0001431,1.2146478800648501,0.2720329637784814,0.9660058201182204,0.0,original,False -110,148.06043400000001,3.455,148.0605,-1,C5H9NO4,WHUUTDBJXJRKMK-UHFFFAOYSA-N,DL-Glutamate,HMDB0060475,0.24993134308855988,0.44576392350352395,0.5584308460046477,0.0,original,False -110,148.06043400000001,3.455,148.0605,-1,C5H9NO4,VZXPDPZARILFQX-BYPYZUCNSA-N,O-Acetylserine,HMDB0003011,0.02778871700575421,0.44576392350352395,0.5584308460046477,0.0,original,False -326,219.112804,1.29,219.1128,-1,C12H14N2O2,DQMZLTXERSFNPB-UHFFFAOYSA-N,Primidone,HMDB0014932,0.030029783164475063,-0.01825543713238538,0.9954571506186142,0.0,residual,False -326,219.112804,1.29,219.1128,-1,C12H14N2O2,GMHKMTDVRCWUDX-UHFFFAOYSA-N,Mephenytoin,HMDB0014673,3.936039348694989,-0.01825543713238538,0.9954571506186142,0.0,residual,False -326,219.112804,1.29,219.1128,-1,C12H14N2O2,MVAWJSIDNICKHF-UHFFFAOYSA-N,N-Acetylserotonin,HMDB0001238,25.12243420099446,-0.01825543713238538,0.9954571506186142,0.44235269674505434,MVAWJSIDNICKHF-UHFFFAOYSA-N,False -180,335.063879,6.805,335.0639,-1,C11H15N2O8P,DAYLJWODMCOQEW-TURQNECASA-N,Nicotinamide ribotide,HMDB0000229,73.80341548821694,0.06267461615527802,0.9820783188319684,1.0,original,False -98,138.054955,1.125,138.055,-1,C7H7NO2,ALYNCZNDIQEVRV-UHFFFAOYSA-N,p-Aminobenzoic acid,HMDB0001392,0.0003212460682252537,0.32595715235337086,0.9255379245365142,0.0,original,False -98,138.054955,1.125,138.055,-1,C7H7NO2,WWNNZCOKKKDOPX-UHFFFAOYSA-N,Trigonelline,HMDB0000875,3.116314549540094,0.32595715235337086,0.9255379245365142,0.0,original,False -238,268.10402999999997,4.255,268.1041,-1,C10H13N5O4,OIRDTQYFTABQOQ-KQYNXXCUSA-N,Adenosine,HMDB0000050,36.27707259378394,0.26109268126495777,0.9722293726042195,0.0,original,False -238,268.10402999999997,4.255,268.1041,-1,C10H13N5O4,HBOMLICNUCNMMY-XLPZGREQSA-N,Zidovudine,HMDB0014638,0.003246859354688362,0.26109268126495777,0.9722293726042195,0.0,original,False -238,268.10402999999997,4.255,268.1041,-1,C10H13N5O4,OIRDTQYFTABQOQ-UHTZMRCNSA-N,Vidarabine,HMDB0014340,33.663392339519355,0.26109268126495777,0.9722293726042195,0.0,original,False -337,248.03185,6.035,248.0319,-1,C8H10NO6P,NGVDGCNFYWLIFO-UHFFFAOYSA-N,Pyridoxal 5'-phosphate,HMDB0001491,3.1168493738392207,0.20158701398981899,0.9064216316329667,0.0,original,False -239,344.279535,1.205,344.2796,-1,C19H37NO4,FUJLYHJROOYKRA-QGZVFWFLSA-N,Dodecanoylcarnitine,HMDB0002250,99.4175085892603,0.18880006912528516,0.996409231429773,1.0,original,False -332,221.092068,6.0,221.0921,-1,C11H12N2O3,LDCYZAJDBXYCGN-VIFPVBQESA-N,5-Hydroxy-L-tryptophan,HMDB0000472,35.84507129113022,0.14473608332276844,0.993552213328657,0.0,original,False -258,108.080775,5.73,108.0808,-1,C7H9N,RNVCVTLRINQCPJ-UHFFFAOYSA-N,O-Toluidine,HMDB0041965,8.852643787321021,0.23130848195457968,0.929074484468317,0.0,WGQKYBSKWIADBV-UHFFFAOYSA-N,False -258,108.080775,5.73,108.0808,-1,C7H9N,OISVCGZHLKNMSJ-UHFFFAOYSA-N,2_6-Dimethylpyridine,HMDB0032972,4.45648269500847,0.23130848195457968,0.929074484468317,0.03630162904694108,OISVCGZHLKNMSJ-UHFFFAOYSA-N,False -258,108.080775,5.73,108.0808,-1,C7H9N,WGQKYBSKWIADBV-UHFFFAOYSA-N,Benzylamine,HMDB0033871,59.114502592338305,0.23130848195457968,0.929074484468317,0.5011352408755717,WGQKYBSKWIADBV-UHFFFAOYSA-N,False -111,162.076084,4.865,162.0761,-1,C6H11NO4,FIOHTMQGSFVHEZ-UHFFFAOYSA-N,(±)-2_2'-Iminobispropanoic acid,HMDB0033747,5.130753957054305,0.098719068187911,0.9964868110211064,0.5732588245026519,FIOHTMQGSFVHEZ-UHFFFAOYSA-N,False -71,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-FPRJBGLDSA-N,Beta-D-Galactose,HMDB0003449,0.19677693597345822,-7.190509773066321,0.9278394918264481,0.0,residual,False -71,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.008937061023173931,-7.190509773066321,0.9278394918264481,0.0,original,False -71,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.013407073950946315,-7.190509773066321,0.9278394918264481,0.0,residual,False -71,181.072002,1.21,181.0707,-1,C6H12O6,RFSUNEUAIZKAJO-ARQDHWQXSA-N,D-Fructose,HMDB0000660,0.0017545816932644748,-7.190509773066321,0.9278394918264481,0.0,residual,False -121,163.122974,3.77,163.123,-1,C10H14N2,SNICXCGAKADSCV-JTQLQIEISA-N,Nicotine,HMDB0001934,5.784426954508018,0.15938895272470774,0.5,0.0,original,False -365,261.036995,7.84,261.037,-1,C6H13O9P,NBSCHQHZLSJFNQ-GASJEMHNSA-N,Glucose 6-phosphate,HMDB0001401,0.0006642988799764599,0.01915437307028536,0.9225587562923443,0.0,original,False -249,284.098945,5.08,284.099,-1,C10H13N5O5,NYHBQMYGNKIUIF-UUOKFMHZSA-N,Guanosine,HMDB0000133,6.238919649696269e-06,0.19359452381924608,0.9690441843016132,0.0,original,False -275,120.065519,5.83,120.0655,-1,C4H9NO3,UKAUYVFTDYCKQA-VKHMYHEASA-N,L-Homoserine,HMDB0000719,0.0008089737902566882,-0.15824693178282248,0.9082598921085997,0.0,residual,False -303,117.05462,1.555,117.0546,-1,C5H8O3,WRQNANDWMGAFTP-UHFFFAOYSA-N,Methylacetoacetic acid,HMDB0000310,0.00044167512757744144,-0.17086040693095475,0.5,0.0,residual,False -77,175.118952,11.094999999999999,175.119,-1,C6H14N4O2,ODKSFYDXXFIFQN-BYPYZUCNSA-N,L-Arginine,HMDB0000517,0.2540040654692967,0.2740994018311535,0.9912873194135634,0.0,original,False -384,223.074704,7.555,223.0747,-1,C7H14N2O4S,ILRYLPWNYFXEMH-WHFBIAKZSA-N,L-Cystathionine,HMDB0000099,0.7350481190989567,-0.01793121280977233,0.9450797830937204,0.0,original,False -384,223.074704,7.555,223.0754,-1,C15H10O2,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,Flavone,HMDB0003075,0.004486144307742929,3.1200310367997393,0.9066574749733471,0.0,original,False -384,223.074704,7.555,223.0747,-1,C7H14N2O4S,ILRYLPWNYFXEMH-ROLXFIACSA-N,Allocystathionine,HMDB0000455,0.0792292264530075,-0.01793121280977233,0.9450797830937204,0.0,original,False -139,154.049869,5.1,154.0499,-1,C7H7NO3,WJXSWCUQABXPFS-UHFFFAOYSA-N,3-Hydroxyanthranilic acid,HMDB0001476,0.5320764636739742,0.2012335369593703,0.923779721935418,0.0,residual,False -139,154.049869,5.1,154.0499,-1,C7H7NO3,KBOPZPXVLCULAV-UHFFFAOYSA-N,Mesalazine,HMDB0014389,0.12110990059032332,0.2012335369593703,0.923779721935418,0.0,residual,False -139,154.049869,5.1,154.0499,-1,C7H7NO3,WUBBRNOQWQTFEX-UHFFFAOYSA-N,Aminosalicylic Acid,HMDB0014378,0.23669176126315705,0.2012335369593703,0.923779721935418,0.0,residual,False -331,339.070027,6.859999999999999,339.07,-1,C9H15N4O8P,NOTGFIUVDGNKRI-UUOKFMHZSA-N,AICAR,HMDB0001517,20.268245869665073,-0.07962956863973994,0.9811160113875146,0.0,original,False -328,118.08625500000001,4.84,118.0863,-1,C5H11NO2,JJMDCOVWQOJGCB-UHFFFAOYSA-N,5-Aminopentanoic acid,HMDB0003355,0.0004977116915869833,0.38107737421143467,0.9974169048718701,0.0,original,False -83,173.020951,6.68,173.021,-1,C3H9O6P,AWUCVROLDVIAJX-GSVOUGTGSA-N,Glycerol 3-phosphate,HMDB0000126,0.050815628213972126,0.2832026971691638,0.9568869867733663,0.0,residual,False -335,120.065519,6.265000000000001,120.0655,-1,C4H9NO3,UKAUYVFTDYCKQA-VKHMYHEASA-N,L-Homoserine,HMDB0000719,0.0025459951044773392,-0.15824693178282248,0.8476444595352257,0.0,residual,False -341,343.123488,6.535,343.1235,-1,C12H22O11,CZMRCDWAGMRECN-UGDNZRGBSA-N,Sucrose,HMDB0000258,4.031259268814737,0.03497283161712005,0.5558204337365695,0.0,original,False -341,343.123488,6.535,343.1235,-1,C12H22O11,GUBGYTABKSRVRQ-XLOQQCSPSA-N,Alpha-Lactose,HMDB0000186,4.372111876286561,0.03497283161712005,0.5558204337365695,0.0,original,False -84,181.070664,5.97,181.072,-1,C7H8N4O2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Theophylline,HMDB0001889,0.04252969416747909,7.378334902494795,0.9166229171400028,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,LKDRXBCSQODPBY-BGPJRJDNSA-N,L-Sorbose,HMDB0001266,0.039431077226183685,0.1988174075198281,0.6947275131686201,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-PHYPRBDBSA-N,D-Galactose,HMDB0000143,0.2814724280342143,0.1988174075198281,0.6947275131686201,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.09083876460494585,0.1988174075198281,0.6947275131686201,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,BJHIKXHVCXFQLS-PQLUHFTBSA-N,D-Tagatose,HMDB0003418,0.039431077226183685,0.1988174075198281,0.6947275131686201,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.3794413686299714,0.1988174075198281,0.6947275131686201,0.0,original,False -84,181.070664,5.97,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,Alpha-D-Glucose,HMDB0003345,0.08145743017564583,0.1988174075198281,0.6947275131686201,0.0,original,False -352,118.08625500000001,6.585,118.0863,-1,C5H11NO2,JJMDCOVWQOJGCB-UHFFFAOYSA-N,5-Aminopentanoic acid,HMDB0003355,0.0004174783509318811,0.38107737421143467,0.9987874212007031,0.0,residual,False -357,109.06479099999999,2.37,109.0648,-1,C7H8O,WVDDGKGOMKODPV-UHFFFAOYSA-N,Benzyl alcohol,HMDB0003119,9.846745743749265,0.08251975671882734,0.5,0.0,residual,False -158,147.065185,5.945,147.0652,-1,C6H10O4,XJMMNTGIMDZPMU-UHFFFAOYSA-N,Methylglutaric acid,HMDB0000752,0.38694331089786743,0.10199558781060486,0.3735245154436728,0.0,residual,False -158,147.065185,5.945,147.0652,-1,C6H10O4,AQYCMVICBNBXNA-UHFFFAOYSA-N,2-Methylglutaric acid,HMDB0000422,0.03320555408854628,0.10199558781060486,0.3735245154436728,0.0,residual,False -85,181.070664,4.49,181.072,-1,C7H8N4O2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Theophylline,HMDB0001889,0.015103353812383502,7.378334902494795,0.9166229171400028,0.0,original,False -85,181.070664,4.49,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.24347838928344723,0.1988174075198281,0.617276556180492,0.0,original,False -85,181.070664,4.49,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.013070641484585217,0.1988174075198281,0.617276556180492,0.0,original,False -106,142.097488,8.115,142.0975,-1,C6H11N3O,ZQISRDCJNBUVMM-YFKPBYRVSA-N,L-Histidinol,HMDB0003431,0.0010885883324750405,0.08444906498364434,0.9958596824705579,0.0,residual,False -330,189.123368,6.369999999999999,189.1234,-1,C8H16N2O3,DKEXFJVMVGETOO-LURJTMIESA-N,Glycylleucine,HMDB0000759,0.00018869339339884999,0.1692017244768658,0.9962680680945919,0.0,original,False -330,189.123368,6.369999999999999,189.1234,-1,C8H16N2O3,DTERQYGMUDWYAZ-ZETCQYMHSA-N,N6-Acetyl-L-lysine,HMDB0000206,0.002211034109929008,0.1692017244768658,0.9962680680945919,0.0,original,False -86,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-FPRJBGLDSA-N,Beta-D-Galactose,HMDB0003449,0.19677693597345822,-7.190509773066321,0.9278394918264481,0.0,residual,False 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-87,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.008937061023173931,-7.190509773066321,0.9278394918264481,0.0,original,False -87,181.072002,1.21,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.013407073950946315,-7.190509773066321,0.9278394918264481,0.0,residual,False -87,181.072002,1.21,181.0707,-1,C6H12O6,RFSUNEUAIZKAJO-ARQDHWQXSA-N,D-Fructose,HMDB0000660,0.0017545816932644748,-7.190509773066321,0.9278394918264481,0.0,residual,False -371,203.12778500000002,3.33,203.1278,-1,C10H18O4,CXMXRPHRNRROMY-UHFFFAOYSA-N,Sebacic acid,HMDB0000792,3.1137410142855617,0.07384514132594096,0.5,0.0,original,False -90,168.065519,1.6,168.0655,-1,C8H9NO3,RADKZDMFGJYCBB-UHFFFAOYSA-N,Pyridoxal,HMDB0001545,0.6853456436934514,-0.11305114887291683,0.9961447195108236,0.00742023856791622,RADKZDMFGJYCBB-UHFFFAOYSA-N,False -119,132.065519,6.29,132.0655,-1,C5H9NO3,PMMYEEVYMWASQN-UHFFFAOYSA-N,4-Hydroxy-2-pyrrolidinecarboxylic 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-93,181.070664,6.34,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.6684653486901073,0.1988174075198281,0.9278394918264481,0.0,original,False -93,181.070664,6.34,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.04646059789202618,0.1988174075198281,0.9278394918264481,0.0,original,False -205,152.056686,4.654999999999999,152.0567,-1,C5H5N5O,DRAVOWXCEBXPTN-UHFFFAOYSA-N,2-Hydroxyadenine,HMDB0000403,0.016876721244342176,0.09207092671396973,0.9113669822273982,0.0,residual,False -205,152.056686,4.654999999999999,152.0567,-1,C5H5N5O,UYTPUPDQBNUYGX-UHFFFAOYSA-N,Guanine,HMDB0000132,16.245623489305515,0.09207092671396973,0.9113669822273982,0.5505187631089714,UYTPUPDQBNUYGX-UHFFFAOYSA-N,False -141,137.107324,1.0899999999999999,137.1073,-1,C8H12N2,RMUCZJUITONUFY-UHFFFAOYSA-N,Phenelzine,HMDB0014918,5.562482855950555,-0.1750453534943855,0.9136122326954798,0.0,original,False 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-122,177.102239,11.91,177.1023,-1,C10H12N2O,QZAYGJVTTNCVMB-UHFFFAOYSA-N,Serotonin,HMDB0000259,0.3924318101224576,0.3444338160881188,0.8957622183121703,0.0,original,False -122,177.102239,11.91,177.1023,-1,C10H12N2O,UIKROCXWUNQSPJ-UHFFFAOYSA-N,Cotinine,HMDB0001046,0.14833681318881936,0.3444338160881188,0.8957622183121703,0.0,original,False -123,181.070664,7.33,181.072,-1,C7H8N4O2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Theophylline,HMDB0001889,0.04366383172872624,7.378334902494795,0.9166229171400028,0.0,original,False -123,181.070664,7.33,181.0707,-1,C6H12O6,LKDRXBCSQODPBY-BGPJRJDNSA-N,L-Sorbose,HMDB0001266,0.09557459186687213,0.1988174075198281,0.7569519908084416,0.0,original,False -123,181.070664,7.33,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.17787203302863686,0.1988174075198281,0.7569519908084416,0.0,original,False -123,181.070664,7.33,181.0707,-1,C6H12O6,BJHIKXHVCXFQLS-PQLUHFTBSA-N,D-Tagatose,HMDB0003418,0.09557459186687213,0.1988174075198281,0.7569519908084416,0.0,original,False -123,181.070664,7.33,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.15866217545077332,0.1988174075198281,0.7569519908084416,0.0,original,False -123,181.070664,7.33,181.0707,-1,C6H12O6,RFSUNEUAIZKAJO-ARQDHWQXSA-N,D-Fructose,HMDB0000660,0.10623030243244164,0.1988174075198281,0.7569519908084416,0.0,original,False -144,137.04578700000002,3.1849999999999996,137.0458,-1,C5H4N4O,FDGQSTZJBFJUBT-UHFFFAOYSA-N,Hypoxanthine,HMDB0000157,90.05735320015876,0.0948588079953152,0.9964523456440676,0.1924886625047843,FDGQSTZJBFJUBT-UHFFFAOYSA-N,False -144,137.04578700000002,3.1849999999999996,137.0445,-1,C4H8O5,JPIJQSOTBSSVTP-GBXIJSLDSA-N,Threonic acid,HMDB0000943,0.013278393791649783,-9.39102199485442,0.9863885344392492,0.0,residual,False -144,137.04578700000002,3.1849999999999996,137.0458,-1,C5H4N4O,OFCNXPDARWKPPY-UHFFFAOYSA-N,Allopurinol,HMDB0014581,97.52192353633875,0.0948588079953152,0.9964523456440676,0.7410976485410928,OFCNXPDARWKPPY-UHFFFAOYSA-N,False -265,148.06043400000001,6.215,148.0605,-1,C5H9NO4,WHUUTDBJXJRKMK-UHFFFAOYSA-N,DL-Glutamate,HMDB0060475,22.44362836233079,0.44576392350352395,0.9675780260234569,0.7273722816589373,WHUUTDBJXJRKMK-UHFFFAOYSA-N,False -265,148.06043400000001,6.215,148.0605,-1,C5H9NO4,HOKKHZGPKSLGJE-GSVOUGTGSA-N,N-Methyl-D-aspartic acid,HMDB0002393,0.0781355383378179,0.44576392350352395,0.9675780260234569,0.0,WHUUTDBJXJRKMK-UHFFFAOYSA-N,False -265,148.06043400000001,6.215,148.0605,-1,C5H9NO4,VZXPDPZARILFQX-BYPYZUCNSA-N,O-Acetylserine,HMDB0003011,0.9157089756221519,0.44576392350352395,0.9675780260234569,0.0,WHUUTDBJXJRKMK-UHFFFAOYSA-N,False 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-348,148.06043400000001,5.255,148.0605,-1,C5H9NO4,VZXPDPZARILFQX-BYPYZUCNSA-N,O-Acetylserine,HMDB0003011,1.8299962778031649,0.44576392350352395,0.990352811771526,0.0005052991842200724,VZXPDPZARILFQX-BYPYZUCNSA-N,False -203,126.02193999999999,5.8149999999999995,126.022,-1,C2H7NO3S,XOAAWQZATWQOTB-UHFFFAOYSA-N,Taurine,HMDB0000251,0.5933880996654355,0.4761075731657902,0.9941233555952651,0.0,original,False -213,130.049869,3.06,130.0499,-1,C5H7NO3,ODHCTXKNWHHXJC-UHFFFAOYSA-N,Pyrrolidonecarboxylic acid,HMDB0060262,0.3295386064227517,0.2383700979121913,0.09545732676533947,0.0,original,False -214,130.049869,3.06,130.0499,-1,C5H7NO3,ODHCTXKNWHHXJC-UHFFFAOYSA-N,Pyrrolidonecarboxylic acid,HMDB0060262,0.3295386064227517,0.2383700979121913,0.09545732676533947,0.0,original,False -350,162.112469,5.335,162.1125,-1,C7H15NO3,PHIQHXFUZVPYII-UHFFFAOYSA-N,Malonyl-Carnitin,HMDB0062496,85.47947352903194,0.1912252660034291,0.9957966715175621,0.9850426850870512,PHIQHXFUZVPYII-UHFFFAOYSA-N,False -220,130.086255,4.8,130.0863,-1,C6H11NO2,HXEACLLIILLPRG-UHFFFAOYSA-N,Pipecolic acid,HMDB0000070,99.43507455156369,0.3459243253645265,0.9986214711436462,1.0,original,False -220,130.086255,4.8,130.0863,-1,C6H11NO2,PJDFLNIOAUIZSL-UHFFFAOYSA-N,Vigabatrin,HMDB0015212,0.49171636565372884,0.3459243253645265,0.9986214711436462,0.0,original,False -168,174.054955,1.1400000000000001,174.055,-1,C10H7NO2,LOAUVZALPPNFOQ-UHFFFAOYSA-N,Quinaldic acid,HMDB0000842,0.05108899324697226,0.25853903441055587,0.9962753811653994,0.0,original,False -221,132.10190500000002,3.96,132.1019,-1,C6H13NO2,AGPKZVBTJJNPAG-WHFBIAKZSA-N,L-Isoleucine,HMDB0000172,0.00010644334096113862,-0.037849567845353344,0.9978494238553234,0.0,residual,False -387,154.086255,7.965,154.0863,-1,C8H11NO2,VYFYYTLLBUKUHU-UHFFFAOYSA-N,Dopamine,HMDB0000073,96.32068042109275,0.29204421899975935,0.91628922382009,0.786154253716075,VYFYYTLLBUKUHU-UHFFFAOYSA-N,False -387,154.086255,7.965,154.0863,-1,C8H11NO2,QHGUCRYDKWKLMG-QMMMGPOBSA-N,p-Octopamine,HMDB0004825,15.810734348680292,0.29204421899975935,0.91628922382009,0.0,VYFYYTLLBUKUHU-UHFFFAOYSA-N,False -171,179.048489,6.055,179.0485,-1,C5H10N2O3S,ZUKPVRWZDMRIEO-VKHMYHEASA-N,Cysteinylglycine,HMDB0000078,0.0665899950393915,0.0614358717132172,0.5,0.0,original,False -404,154.049869,5.24,154.0499,-1,C7H7NO3,WJXSWCUQABXPFS-UHFFFAOYSA-N,3-Hydroxyanthranilic acid,HMDB0001476,0.2431842749396462,0.2012335369593703,0.5,0.0,residual,False -404,154.049869,5.24,154.0499,-1,C7H7NO3,KBOPZPXVLCULAV-UHFFFAOYSA-N,Mesalazine,HMDB0014389,0.053002024840121384,0.2012335369593703,0.5,0.0,residual,False -404,154.049869,5.24,154.0499,-1,C7H7NO3,WUBBRNOQWQTFEX-UHFFFAOYSA-N,Aminosalicylic Acid,HMDB0014378,0.1260866160458974,0.2012335369593703,0.5,0.0,residual,False -234,132.10190500000002,4.275,132.1019,-1,C6H13NO2,SLXKOJJOQWFEFD-UHFFFAOYSA-N,Aminocaproic acid,HMDB0001901,0.0021811239036747185,-0.037849567845353344,0.9983378635447577,0.0,residual,False -177,181.070664,5.695,181.072,-1,C7H8N4O2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Theophylline,HMDB0001889,0.02374607577076513,7.378334902494795,0.9166229171400028,0.0,original,False -177,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-PHYPRBDBSA-N,D-Galactose,HMDB0000143,0.07664028386132726,0.1988174075198281,0.747162153115094,0.0,original,False -177,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.09811543497641824,0.1988174075198281,0.747162153115094,0.0,original,False -177,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.1340478992364239,0.1988174075198281,0.747162153115094,0.0,original,False -177,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,Alpha-D-Glucose,HMDB0003345,0.022179510138438437,0.1988174075198281,0.747162153115094,0.0,original,False -241,138.09134,9.125,138.0914,-1,C8H11NO,DZGWFCGJZKJUFP-UHFFFAOYSA-N,Tyramine,HMDB0000306,0.28909172173383585,0.43449502329851464,0.9956034538439674,0.0,original,False -191,170.011769,6.550000000000001,170.0118,-1,C3H7NO5S,XVOYSCVBGLVSOL-UHFFFAOYSA-N,Cysteic acid,HMDB0002757,0.6929782153129873,0.18234031790468372,0.9126743208239342,0.0,residual,False -321,136.061771,2.67,136.0618,-1,C5H5N5,GFFGJBXGBJISGV-UHFFFAOYSA-N,Adenine,HMDB0000034,99.22763499833847,0.21313848701886418,0.996368655537181,0.6384530126785223,GFFGJBXGBJISGV-UHFFFAOYSA-N,False -343,127.050203,1.665,127.0502,-1,C5H6N2O2,PRJKNHOMHKJCEJ-UHFFFAOYSA-N,Imidazoleacetic acid,HMDB0002024,0.0011964016025393172,-0.023612713097559777,0.9417622299951178,0.0,residual,False -396,131.07027,1.3199999999999998,131.0703,-1,C6H10O3,JVQYSWDUAOAHFM-UHFFFAOYSA-N,3-Methyl-2-oxovaleric acid,HMDB0000491,0.1306092281697588,0.22888485702762656,0.005756962899578055,0.0,residual,False -195,181.070664,5.18,181.0707,-1,C6H12O6,LKDRXBCSQODPBY-BGPJRJDNSA-N,L-Sorbose,HMDB0001266,0.013129126155565937,0.1988174075198281,0.4999999999999999,0.0,original,False -195,181.070664,5.18,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.009859825347758037,0.1988174075198281,0.4999999999999999,0.0,original,False -195,181.070664,5.18,181.0707,-1,C6H12O6,BJHIKXHVCXFQLS-PQLUHFTBSA-N,D-Tagatose,HMDB0003418,0.013129126155565937,0.1988174075198281,0.4999999999999999,0.0,original,False -195,181.070664,5.18,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.01271867530523991,0.1988174075198281,0.4999999999999999,0.0,original,False -397,134.04478400000002,6.47,134.0448,-1,C4H7NO4,CKLJMWTZIZZHCS-UHFFFAOYSA-N,1-deoxy-1-(N6-lysino)-D-fructose,HMDB0062501,3.7190164699225994,0.1193630927707384,0.8601131817493459,0.0,original,False -397,134.04478400000002,6.47,134.0448,-1,C4H7NO4,CKLJMWTZIZZHCS-REOHCLBHSA-N,L-Aspartic acid,HMDB0000191,0.033695134819284385,0.1193630927707384,0.8601131817493459,0.0,original,False -402,140.034219,3.81,140.0342,-1,C6H5NO3,BTJIUGUIPKRLHP-UHFFFAOYSA-N,4-nitrophenolate,HMDB0062627,24.521036913208857,-0.13568112240389635,0.9331810293576563,0.11515897691810709,BTJIUGUIPKRLHP-UHFFFAOYSA-N,False -197,170.081169,9.245000000000001,170.0812,-1,C8H11NO3,SFLSHLFXELFNJZ-UHFFFAOYSA-N,xi-Norepinephrine,HMDB0037685,0.0032760780216401428,0.18226591567581274,0.35037294375576666,0.0,residual,False -197,170.081169,9.245000000000001,170.0812,-1,C8H11NO3,SFLSHLFXELFNJZ-QMMMGPOBSA-N,Norepinephrine,HMDB0000216,0.0032760780216401428,0.18226591567581274,0.35037294375576666,0.0,residual,False -197,170.081169,9.245000000000001,170.0812,-1,C8H11NO3,LXNHXLLTXMVWPM-UHFFFAOYSA-N,Pyridoxine,HMDB0000239,0.08749432642279763,0.18226591567581274,0.35037294375576666,0.0,residual,False -197,170.081169,9.245000000000001,170.0812,-1,C8H11NO3,DIVDFFZHCJEHGG-UHFFFAOYSA-N,6-Hydroxydopamine,HMDB0001537,0.007514920977712222,0.18226591567581274,0.35037294375576666,0.0,residual,False -215,170.081169,1.75,170.0812,-1,C8H11NO3,DIVDFFZHCJEHGG-UHFFFAOYSA-N,6-Hydroxydopamine,HMDB0001537,6.704023700877167e-05,0.18226591567581274,0.9955608258743736,0.0,residual,False -224,174.054955,1.1400000000000001,174.055,-1,C10H7NO2,LOAUVZALPPNFOQ-UHFFFAOYSA-N,Quinaldic acid,HMDB0000842,0.05108899324697226,0.25853903441055587,0.9962753811653994,0.0,original,False -257,175.086589,1.29,175.0866,-1,C10H10N2O,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,1H-Indole-3-acetamide,HMDB0029739,88.7428588434602,0.062826056886912,0.9867028802023913,0.6287721018210037,ZOAMBXDOGPRZLP-UHFFFAOYSA-N,False -259,184.06043400000001,0.91,184.0605,-1,C8H9NO4,HXACOUQIXZGNBF-UHFFFAOYSA-N,4-Pyridoxic acid,HMDB0000017,0.005494507117048421,0.35857787869539937,0.9840688370115255,0.0,original,False -269,181.070664,5.695,181.072,-1,C7H8N4O2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,Theophylline,HMDB0001889,0.02374607577076513,7.378334902494795,0.9166229171400028,0.0,original,False -269,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-PHYPRBDBSA-N,D-Galactose,HMDB0000143,0.07664028386132726,0.1988174075198281,0.747162153115094,0.0,original,False -269,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-QTVWNMPRSA-N,D-Mannose,HMDB0000169,0.09811543497641824,0.1988174075198281,0.747162153115094,0.0,original,False -269,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-SVZMEOIVSA-N,L-Galactose,HMDB0033704,0.1340478992364239,0.1988174075198281,0.747162153115094,0.0,original,False -269,181.070664,5.695,181.0707,-1,C6H12O6,WQZGKKKJIJFFOK-DVKNGEFBSA-N,Alpha-D-Glucose,HMDB0003345,0.022179510138438437,0.1988174075198281,0.747162153115094,0.0,original,False -270,167.07027,1.125,167.0703,-1,C9H10O3,NUVBSKCKDOMJSU-UHFFFAOYSA-N,Ethylparaben,HMDB0032573,0.589958676077121,0.1795651614708135,0.005586404366245357,0.0,residual,False -270,167.07027,1.125,167.0703,-1,C9H10O3,VOXXWSYKYCBWHO-MRVPVSSYSA-N,L-3-Phenyllactic acid,HMDB0000748,0.06447787346859689,0.1795651614708135,0.005586404366245357,0.0,residual,False -287,180.065519,1.27,180.0655,-1,C9H9NO3,QIAFMBKCNZACKA-UHFFFAOYSA-N,N-benzoylglycinate,HMDB0062583,0.1311357087952505,-0.10551714794920304,0.9020368094454552,0.0,residual,False -292,180.10190500000002,1.2200000000000002,180.1019,-1,C10H13NO2,NGBBVGZWCFBOGO-UHFFFAOYSA-N,3_4-Methylenedioxyamphetamine,HMDB0041931,0.013175700881834005,-0.027762060683355474,0.8940370036161044,0.0,IBRKLUSXDYATLG-UHFFFAOYSA-N,False -292,180.10190500000002,1.2200000000000002,180.1019,-1,C10H13NO2,IBRKLUSXDYATLG-LURJTMIESA-N,Salsolinol,HMDB0042012,0.0008096326567969898,-0.027762060683355474,0.8940370036161044,0.0,original,False -292,180.10190500000002,1.2200000000000002,180.1019,-1,C10H13NO2,IBRKLUSXDYATLG-UHFFFAOYSA-N,(R)-Salsolinol,HMDB0005199,3.45165880153768,-0.027762060683355474,0.8940370036161044,0.05286652605718009,IBRKLUSXDYATLG-UHFFFAOYSA-N,False -346,175.060099,5.625,175.0601,-1,C7H10O5,JXOHGGNKMLTUBP-HSUXUTPPSA-N,Shikimic acid,HMDB0003070,0.03723232394592175,0.005712323957244207,0.009462323918078441,0.0,original,False -394,184.09681899999998,6.984999999999999,184.0968,-1,C9H13NO3,YNYAYWLBAHXHLL-UHFFFAOYSA-N,Normetanephrine,HMDB0000819,3.1159820952752013,-0.10320656317506129,0.24799833717278896,0.0,original,False -394,184.09681899999998,6.984999999999999,184.0968,-1,C9H13NO3,UCTWMZQNUQWSLP-UHFFFAOYSA-N,Oxidized-adrenal-ferredoxin,HMDB0062515,0.8151393422930168,-0.10320656317506129,0.24799833717278896,0.0,original,False diff --git a/exampleData/IROA_P1-6_DIA_test_pos1_scanInfo.csv b/exampleData/IROA_P1-6_DIA_test_pos1_scanInfo.csv index 7aca391..0df6d31 100644 --- a/exampleData/IROA_P1-6_DIA_test_pos1_scanInfo.csv +++ b/exampleData/IROA_P1-6_DIA_test_pos1_scanInfo.csv @@ -1,988 +1,5 @@ #featureID,Signal to Noise Ratio,numComponents,componentID,componentRT,componentAbundance,componentMz,spectrum -5,0.014881447115302355,1,original,5.32,0.0,103.03896999999999,50.35:9232.380859375 51.02:82839.2822265625 52.02:2652602.125 52.3:10032.1953125 53.0:19571.2705078125 53.02:57896.689453125 53.04:23737.119140625 54.03:7018843.4375 54.04:26193.705078125 54.8:8505.1845703125 55.02:787364.14453125 55.04:226063.953125 55.05:288074.943359375 55.68:9092.3251953125 56.04:36808.9033203125 56.05:1660600.0654296875 56.96:1753863.984375 57.04:1914395.9833984375 57.05:46181.91943359375 57.06:109711.4619140625 57.2:8161.84228515625 58.03:92647.19921875 58.05:182608.0810546875 58.06:30621099.859375 58.93:20221.7607421875 59.06:334933.279296875 59.07:1112333.3583984375 59.52:10826.412109375 60.04:36233.90625 60.08:345254.1484375 62.03:9655.9267578125 62.93:261701.333984375 64.02:52595.5458984375 64.51:9025.6123046875 65.04:362486.822265625 66.25:7834.435546875 67.51:39094.1845703125 68.01:9295.25390625 68.05:257985.7265625 69.04:266787.802734375 70.03:88989.224609375 70.06:209847.89453125 71.05:8716.6728515625 71.06:784781.7666015625 71.07:28703.0595703125 72.04:234876.91015625 72.05:11894.251953125 72.08:151934.42578125 74.1:100640.6259765625 75.0:22016.9599609375 75.98:62158.9140625 78.03:200096.216796875 80.01:183506.171875 80.05:79594.0419921875 81.04:3437788.890625 82.02:18314.3701171875 82.03:649073.0625 82.05:148331.7568359375 82.06:24189.0927734375 82.07:26307.251953125 83.03:10038.5859375 83.06:231114.095703125 84.04:77718.7099609375 84.41:9879.7041015625 84.66:10303.5302734375 86.06:11787.330078125 88.19:7169.8955078125 88.38:9013.345703125 91.05:236862.91796875 91.94:7854.2216796875 93.01:11705.873046875 93.3:8168.91943359375 94.06:22739.9052734375 94.07:37911.8193359375 95.05:157582.744140625 95.06:628462.546875 96.04:709434.5126953125 96.06:145064.1904296875 96.84:9038.697265625 97.04:54844.2392578125 97.08:365865.0625 98.07:731163.7109375 99.05:239340.6953125 99.06:304210.94921875 99.07:54505.1669921875 99.09:13161.6923828125 100.04:53778.0263671875 100.08:121092.9208984375 100.99:9188.5029296875 101.07:46551.2177734375 102.09:15191.7607421875 102.13:69368.6005859375 103.11:10128.8056640625 104.11:94600.7509765625 105.04:39273.48046875 106.62:8028.7265625 108.52:9004.3798828125 114.17:9072.537109375 114.65:10126.125 118.45:7928.0361328125 121.02:10098.0078125 123.83:9848.4453125 126.45:8281.5537109375 130.91:8631.759765625 139.43:8076.244140625 151.89:9551.625 153.38:8348.671875 173.45:11608.9716796875 173.47:11225.2197265625 175.06:7648.654296875 181.2:9123.3857421875 191.39:9796.42578125 203.49:8518.861328125 -1,0.0007869813158986736,4,MYWUZJCMWCOHBA-VIFPVBQESA-N,-1,0.378233089253033,150.1277,51.02:6270.02783203125 53.04:118055.0673828125 54.03:68826.3916015625 55.02:410602.498046875 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58.93:13529.080078125 59.06:17710.689453125 59.07:53082.796875 60.48:8183.70703125 62.49:8648.4775390625 64.93:19055.662109375 65.04:52802.28515625 66.03:42231.0078125 67.03:165297.546875 67.05:60714.39453125 68.01:162484.09375 68.05:66692.9296875 69.03:16271.5966796875 69.04:361207.9375 69.07:15578.7236328125 70.03:21795.697265625 70.05:13043.58984375 70.06:140601.0625 \ No newline at end of file diff --git a/src/DecoID/DecoID.py b/src/DecoID/DecoID.py index c692079..49b1fe4 100644 --- a/src/DecoID/DecoID.py +++ b/src/DecoID/DecoID.py @@ -9,7 +9,7 @@ def warn(*args, **kwargs): application_path = os.path.dirname(sys.executable) elif __file__: application_path = os.path.dirname(__file__) -from multiprocessing import Queue, Process,Manager,Value,Lock +from multiprocessing import Queue, Process,Manager,Value,Lock,Pool from threading import Thread import time import gzip @@ -58,6 +58,7 @@ def warn(*args, **kwargs): timeout = 30 CONCURRENTREQUESTMAX = 1 MAXMASS = 5000 +maxMzForPrediction = 500 import molmass import scipy.optimize as opt @@ -468,8 +469,10 @@ def createM1SpectrumfromM0(spectra,formula,polarity,ppmError = 5): mPlus1,unique = createM1FromM0andFragAnnotation(spectra,masses,sub_forms,carbon_pos,bounds,ppmError) except: mPlus1 = {} + unique = False else: mPlus1 = {} + unique = False return mPlus1,unique#,{key:val[:,carbon_pos] for key,val in subsForFrags.items() if len(val) > 0} @@ -810,7 +813,7 @@ def createDictFromString(string, resolution): return specDict -def createM1Entry(m0Entry, mode, qu,ppm): +def createM1Entry(m0Entry, mode,ppm): key = m0Entry["id"] + "_M1" val = dict(m0Entry) val["cpdID"] = val["cpdID"] + " (M+1)" @@ -818,7 +821,8 @@ def createM1Entry(m0Entry, mode, qu,ppm): val["name"] = val["name"] + " (M+1)" val["id"] = val["id"] + "_M1" val["spec"],_ = createM1SpectrumfromM0(m0Entry["spec"], m0Entry["formula"], mode, ppm) - qu.put([key, val, mode]) + #qu.put([key, val, mode]) + return key,val,mode class DecoID(): """ @@ -921,32 +925,44 @@ def __init__(self,libFile,mzCloud_lib,numCores=1,resolution = 2,label="",api_key looking = True print("Library loaded successfully: " + str(len(self.library["Positive"]) + len(self.library["Negative"])) + " spectra found") print("Predicting M+1 now...") - q = Queue() + #q = Queue() + p = Pool(numCores) + args = [] - processes = [] + #processes = [] toIts = {p:list(self.library[p].keys()) for p in self.library} for pol in toIts: for key in toIts[pol]: entry = self.library[pol][key] - p = Process(target=createM1Entry,args=(entry,pol,q,self.mplus1PPM)) - while len(processes) >= numCores: - if not q.empty(): - k,v,m = q.get() - if len(v) > 0: - self.library[m][k] = v - processes = [x for x in processes if x.is_alive()] - p.start() - processes.append(p) - while len(processes) > 0: - if not q.empty(): - k, v, m = q.get() - if len(v) > 0: - self.library[m][k] = v - processes = [x for x in processes if x.is_alive()] - while not q.empty(): - k, v, m = q.get() - if len(v) > 0: + if entry["m/z"] < maxMzForPrediction: + args.append([entry,pol,self.mplus1PPM]) + results = p.starmap(createM1Entry,args) + p.close() + p.join() + for k,v,m in results: + if len(v["spec"]) > 0: self.library[m][k] = v + #p = Process(target=createM1Entry,args=(entry,pol,q,self.mplus1PPM)) + #while len(processes) >= numCores: + # if not q.empty(): + # k,v,m = q.get() + # if len(v) > 0: + # self.library[m][k] = v + # processes = [x for x in processes if x.is_alive()] + #p.start() + #processes.append(p) + #while len(processes) > 0: + # if not q.empty(): + # k, v, m = q.get() + # if len(v) > 0: + # self.library[m][k] = v + # processes = [x for x in processes if x.is_alive()] + #while not q.empty(): + # k, v, m = q.get() + # if len(v) > 0: + # self.library[m][k] = v + + pkl.dump(self.library,open(libFile.replace(".msp",".db"),"wb")) self.lib = customDBpy diff --git a/src/setup.py b/src/setup.py index cb15d28..cb155ce 100644 --- a/src/setup.py +++ b/src/setup.py @@ -3,13 +3,13 @@ setup( name = 'DecoID', # How you named your package folder (MyLib) packages = ["DecoID"], # Chose the same as "name" - version = '0.3.2', # Start with a small number and increase it with every change you make + version = '0.3.3', # Start with a small number and increase it with every change you make license='MIT', # Chose a license from here: https://help.github.com/articles/licensing-a-repository description = 'Metabolomics software for database assisted deconvolution of MS/MS spectra', # Give a short description about your library author = 'Ethan Stancliffe', # Type in your name author_email = 'estancl1234@gmail.com', # Type in your E-Mail url = 'https://github.com/e-stan/DecoID', # Provide either the link to your github or to your website - download_url = 'https://github.com/e-stan/DecoID/archive/v0.3.2.tar.gz', # I explain this later on + download_url = 'https://github.com/e-stan/DecoID/archive/v0.3.3.tar.gz', # I explain this later on keywords = ['Metabolomics', 'Deconvolution', 'MS/MS',"Metabolite ID"], # Keywords that define your package best install_requires=[ # I get to this in a second 'numpy',