diff --git a/.travis/RUMP-test_aftermzmine.sh b/.travis/RUMP-test_aftermzmine.sh index 4a33b45..8dbce82 100644 --- a/.travis/RUMP-test_aftermzmine.sh +++ b/.travis/RUMP-test_aftermzmine.sh @@ -1,4 +1,4 @@ #!/bin/bash # Test processes MZmine output files with sample data -./nextflow run_aftermzmine.nf --input_dir_pos .travis/data/POS/ --input_dir_neg .travis/data/NEG --POS_design_path .travis/pos_design.csv --NEG_design_path .travis/neg_design.csv --cutoff 1 --pos_mzmine_peak_output .travis/pos_data.csv --neg_mzmine_peak_output .travis/neg_data.csv -with-docker xinsongdu/lemaslab_rump:v1.0.0 +./nextflow run_aftermzmine.nf --input_dir_pos .travis/data/POS/ --input_dir_neg .travis/data/NEG --POS_design_path .travis/pos_design.csv --NEG_design_path .travis/neg_design.csv --unknown_search 0 --cutoff 1 --pos_mzmine_peak_output .travis/pos_data.csv --neg_mzmine_peak_output .travis/neg_data.csv -with-docker xinsongdu/lemaslab_rump:v1.0.0 diff --git a/.travis/RUMP-test_all.sh b/.travis/RUMP-test_all.sh index b6dc535..49275f4 100644 --- a/.travis/RUMP-test_all.sh +++ b/.travis/RUMP-test_all.sh @@ -4,5 +4,5 @@ wget https://github.com/mzmine/mzmine2/releases/download/v2.53/MZmine-2.53-Linux.zip && unzip MZmine-2.53-Linux.zip && rm MZmine-2.53-Linux.zip # Test all processes with sample data -./nextflow main.nf --input_dir_pos .travis/data/POS/ --input_dir_neg .travis/data/NEG --POS_design_path .travis/pos_design.csv --NEG_design_path .travis/neg_design.csv --cutoff 1 -with-docker xinsongdu/lemaslab_rump:v1.0.0 +./nextflow main.nf --input_dir_pos .travis/data/POS/ --input_dir_neg .travis/data/NEG --POS_design_path .travis/pos_design.csv --NEG_design_path .travis/neg_design.csv --unknown_search 0 --cutoff 1 -with-docker xinsongdu/lemaslab_rump:v1.0.0 diff --git a/.travis/pos_data.csv b/.travis/pos_data.csv index b4e2e7f..2f523b0 100644 --- a/.travis/pos_data.csv +++ b/.travis/pos_data.csv @@ -1,15 +1,15 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs),row identity (main ID + details),row comment,row number of detected peaks,global_positive_Batch1_C32.mzXML Peak status,global_positive_Batch1_C32.mzXML Peak name,global_positive_Batch1_C32.mzXML Peak m/z,global_positive_Batch1_C32.mzXML Peak RT,global_positive_Batch1_C32.mzXML Peak RT start,global_positive_Batch1_C32.mzXML Peak RT end,global_positive_Batch1_C32.mzXML Peak duration time,global_positive_Batch1_C32.mzXML Peak height,global_positive_Batch1_C32.mzXML Peak area,global_positive_Batch1_C32.mzXML Peak charge,global_positive_Batch1_C32.mzXML Peak # data points,global_positive_Batch1_C32.mzXML Peak FWHM,global_positive_Batch1_C32.mzXML Peak tailing factor,global_positive_Batch1_C32.mzXML Peak asymmetry factor,global_positive_Batch1_C32.mzXML Peak m/z min,global_positive_Batch1_C32.mzXML Peak m/z max,global_positive_Batch1_C31.mzXML Peak status,global_positive_Batch1_C31.mzXML Peak name,global_positive_Batch1_C31.mzXML Peak m/z,global_positive_Batch1_C31.mzXML Peak RT,global_positive_Batch1_C31.mzXML Peak RT start,global_positive_Batch1_C31.mzXML Peak RT end,global_positive_Batch1_C31.mzXML Peak duration time,global_positive_Batch1_C31.mzXML Peak height,global_positive_Batch1_C31.mzXML Peak area,global_positive_Batch1_C31.mzXML Peak charge,global_positive_Batch1_C31.mzXML Peak # data points,global_positive_Batch1_C31.mzXML Peak FWHM,global_positive_Batch1_C31.mzXML Peak tailing factor,global_positive_Batch1_C31.mzXML Peak asymmetry factor,global_positive_Batch1_C31.mzXML Peak m/z min,global_positive_Batch1_C31.mzXML Peak m/z max,global_positive_Batch1_A2.mzXML Peak status,global_positive_Batch1_A2.mzXML Peak name,global_positive_Batch1_A2.mzXML Peak m/z,global_positive_Batch1_A2.mzXML Peak RT,global_positive_Batch1_A2.mzXML Peak RT start,global_positive_Batch1_A2.mzXML Peak RT end,global_positive_Batch1_A2.mzXML Peak duration time,global_positive_Batch1_A2.mzXML Peak height,global_positive_Batch1_A2.mzXML Peak area,global_positive_Batch1_A2.mzXML Peak charge,global_positive_Batch1_A2.mzXML Peak # data points,global_positive_Batch1_A2.mzXML Peak FWHM,global_positive_Batch1_A2.mzXML Peak tailing factor,global_positive_Batch1_A2.mzXML Peak asymmetry factor,global_positive_Batch1_A2.mzXML Peak m/z min,global_positive_Batch1_A2.mzXML Peak m/z max,global_positive_Batch1_A1.mzXML Peak status,global_positive_Batch1_A1.mzXML Peak name,global_positive_Batch1_A1.mzXML Peak m/z,global_positive_Batch1_A1.mzXML Peak RT,global_positive_Batch1_A1.mzXML Peak RT start,global_positive_Batch1_A1.mzXML Peak RT end,global_positive_Batch1_A1.mzXML Peak duration time,global_positive_Batch1_A1.mzXML Peak height,global_positive_Batch1_A1.mzXML Peak area,global_positive_Batch1_A1.mzXML Peak charge,global_positive_Batch1_A1.mzXML Peak # data points,global_positive_Batch1_A1.mzXML Peak FWHM,global_positive_Batch1_A1.mzXML Peak tailing factor,global_positive_Batch1_A1.mzXML Peak asymmetry factor,global_positive_Batch1_A1.mzXML Peak m/z min,global_positive_Batch1_A1.mzXML Peak m/z max,global_positive_Batch2_QC10.mzXML Peak status,global_positive_Batch2_QC10.mzXML Peak name,global_positive_Batch2_QC10.mzXML Peak m/z,global_positive_Batch2_QC10.mzXML Peak RT,global_positive_Batch2_QC10.mzXML Peak RT start,global_positive_Batch2_QC10.mzXML Peak RT end,global_positive_Batch2_QC10.mzXML Peak duration time,global_positive_Batch2_QC10.mzXML Peak height,global_positive_Batch2_QC10.mzXML Peak area,global_positive_Batch2_QC10.mzXML Peak charge,global_positive_Batch2_QC10.mzXML Peak # data points,global_positive_Batch2_QC10.mzXML Peak FWHM,global_positive_Batch2_QC10.mzXML Peak tailing factor,global_positive_Batch2_QC10.mzXML Peak asymmetry factor,global_positive_Batch2_QC10.mzXML Peak m/z min,global_positive_Batch2_QC10.mzXML Peak m/z max,global_positive_Batch2_QC11.mzXML Peak status,global_positive_Batch2_QC11.mzXML Peak name,global_positive_Batch2_QC11.mzXML Peak m/z,global_positive_Batch2_QC11.mzXML Peak RT,global_positive_Batch2_QC11.mzXML Peak RT start,global_positive_Batch2_QC11.mzXML Peak RT end,global_positive_Batch2_QC11.mzXML Peak duration time,global_positive_Batch2_QC11.mzXML Peak height,global_positive_Batch2_QC11.mzXML Peak area,global_positive_Batch2_QC11.mzXML Peak charge,global_positive_Batch2_QC11.mzXML Peak # data points,global_positive_Batch2_QC11.mzXML Peak FWHM,global_positive_Batch2_QC11.mzXML Peak tailing factor,global_positive_Batch2_QC11.mzXML Peak asymmetry factor,global_positive_Batch2_QC11.mzXML Peak m/z min,global_positive_Batch2_QC11.mzXML Peak m/z max -1,315.0786057,1.975705556,nan,,,,6,DETECTED,315.0788 m/z @1.96 [global_positive_Batch1_C32.mzXML],315.0788422,1.959083333,1.890316667,2.04145,0.151133333,32560569.46,138169661,1,12,0.057483887,1.098885119,1.529691018,315.0787354,315.07901,DETECTED,315.0788 m/z @1.98 [global_positive_Batch1_C31.mzXML],315.0787964,1.9849,1.9024,2.067983333,0.165583333,27516947.6,116206707.9,1,13,0.051942138,1.003535354,1.907574415,315.0786743,315.07901,DETECTED,315.0787 m/z @1.99 [global_positive_Batch1_A2.mzXML],315.0787354,1.994733333,1.89935,2.74135,0.842,48964242.86,679175375.9,1,62,0.095467285,3.876869303,5.526461812,315.0783691,315.0792236,DETECTED,315.0788 m/z @2.01 [global_positive_Batch1_A1.mzXML],315.0787964,2.012983333,1.9582,2.77945,0.82125,48273167.77,592164647.5,1,60,0.096622929,6.006882349,8.146746292,315.0783386,315.0795593,DETECTED,315.0782 m/z @1.94 [global_positive_Batch2_QC10.mzXML],315.0781555,1.943066667,1.873,2.012533333,0.139533333,11615329.13,46694568.32,1,11,0.053909597,0.995718363,1.200593163,315.0780029,315.0785217,DETECTED,315.0783 m/z @1.96 [global_positive_Batch2_QC11.mzXML],315.0783081,1.959466667,1.876433333,2.02905,0.152616667,15902508.74,63596983.43,1,12,0.049729664,0.91900843,0.856242741,315.0780945,315.0785828 -2,293.0967431,1.973588889,EDTA,EDTA,ID: 6049p;Name: EDTA;Molecular formula: C10H16N2O8;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,4,DETECTED,293.0970 m/z @1.96 [global_positive_Batch1_C32.mzXML],293.0969849,1.959083333,1.904233333,2.04145,0.137216667,29657613.34,126284130.9,1,11,0.059729732,1.250835612,1.501671225,293.0968933,293.0971375,DETECTED,293.0970 m/z @1.98 [global_positive_Batch1_C31.mzXML],293.0969696,1.9849,1.91605,2.067983333,0.151933333,25547337.34,110305482.8,1,12,0.05526113,1.103364803,1.206729605,293.0968628,293.0971069,DETECTED,293.0969 m/z @1.98 [global_positive_Batch1_A2.mzXML],293.0969238,1.981433333,1.913016667,2.755883333,0.842866667,157689838.2,887707906.6,1,62,0.04685881,1.420339152,3.04276412,293.0965881,293.0973816,DETECTED,293.0970 m/z @2.00 [global_positive_Batch1_A1.mzXML],293.0969543,1.9996,1.9582,2.77945,0.82125,159026064.7,829099233,1,60,0.048068015,5.011084396,1.881052463,293.0965881,293.0976257,ESTIMATED,293.0963 m/z @1.96 [global_positive_Batch2_QC10.mzXML],293.0962618,1.95705,1.943066667,2.111133333,0.168066667,6006259.5,22509924.63,0,13,0.02670589,6.009535161,11.01907032,293.0961304,293.0964966,ESTIMATED,293.0964 m/z @1.96 [global_positive_Batch2_QC11.mzXML],293.0963643,1.959466667,1.93195,2.0853,0.15335,7330468.5,26669254.53,0,12,0.045724462,2.786493035,7.175079879,293.0962219,293.0966492 -3,205.0967959,8.845925,nan,,,,2,DETECTED,205.0969 m/z @8.87 [global_positive_Batch1_C32.mzXML],205.0969238,8.867733333,8.777766667,9.490633333,0.712866667,13534257.71,74245767.22,1,45,0.083374921,1.034350435,1.085967146,205.0966339,205.0971832,DETECTED,205.0968 m/z @8.82 [global_positive_Batch1_C31.mzXML],205.0968475,8.818633333,8.728116667,9.698383333,0.970266667,17702529.43,94892320.94,1,61,0.084238006,1.16436612,1.239478332,205.0964813,205.097168,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,205.0968 m/z @8.88 [global_positive_Batch1_A1.mzXML],205.0968369,8.8775,8.826166667,8.894516667,0.06835,672.4391479,2009.064319,0,5,0.048865563,0.665746753,0.331493506,205.0965271,205.0970612,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,205.0966 m/z @8.82 [global_positive_Batch2_QC11.mzXML],205.0965753,8.819833333,8.805533333,10.0387,1.233166667,8363658,49115625.4,0,76,0.084211885,7.221640634,11.5577309,205.0963745,205.0967865 -4,188.0701733,8.8354,nan,,,,2,DETECTED,188.0703 m/z @8.87 [global_positive_Batch1_C32.mzXML],188.0703125,8.867733333,8.777766667,9.558383333,0.780616667,13338570.34,76498777.25,1,49,0.087493526,1.055891898,1.101742438,188.0700531,188.070694,DETECTED,188.0702 m/z @8.82 [global_positive_Batch1_C31.mzXML],188.0702209,8.818633333,8.728116667,9.514533333,0.786416667,17140739.66,95045189.43,1,50,0.084556807,1.170188419,1.240407778,188.0699463,188.0705109,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,188.0700 m/z @8.82 [global_positive_Batch2_QC11.mzXML],188.0699865,8.819833333,8.805533333,9.8185,1.012966667,9085021,56951869.29,0,63,0.090468232,7.382018574,12.1833327,188.0697937,188.0701294 -5,162.1116994,1.899902778,nan,,,,6,DETECTED,162.1118 m/z @1.89 [global_positive_Batch1_C32.mzXML],162.1117783,1.890316667,1.86265,1.986333333,0.123683333,12190379.4,41002915.88,1,10,0.055063578,2.065919286,2.386781708,162.1117249,162.1119843,DETECTED,162.1118 m/z @1.92 [global_positive_Batch1_C31.mzXML],162.111763,1.91605,1.8747,1.9987,0.124,14016142.03,49294101.15,1,10,0.055801521,1.375917653,1.504614273,162.1116638,162.1119385,DETECTED,162.1117 m/z @1.91 [global_positive_Batch1_A2.mzXML],162.1117401,1.913016667,1.885066667,1.981433333,0.096366667,16110441.61,56214385.23,1,8,0.06645984,1.723911747,2.447823494,162.1116333,162.1118622,DETECTED,162.1118 m/z @1.93 [global_positive_Batch1_A1.mzXML],162.1118317,1.9306,1.88825,2.026416667,0.138166667,12869059.26,51892144.59,1,11,0.066019755,1.555834975,1.510533976,162.1116486,162.1119843,DETECTED,162.1115 m/z @1.87 [global_positive_Batch2_QC10.mzXML],162.111496,1.873,1.72945,1.95705,0.2276,8890974.957,34961833.28,1,17,0.058807712,1.48397765,2.103130328,162.1114044,162.1117249,DETECTED,162.1116 m/z @1.88 [global_positive_Batch2_QC11.mzXML],162.1115875,1.876433333,1.762016667,1.959466667,0.19745,9440699.204,36652686.81,1,15,0.061265717,1.526971775,2.119783281,162.1114655,162.1118469 -6,203.0517972,1.871994444,nan,,,,6,DETECTED,203.0519 m/z @1.86 [global_positive_Batch1_C32.mzXML],203.0519257,1.86265,1.792916667,1.959083333,0.166166667,11977009.64,67438434.81,1,13,0.093470265,1.191443595,1.619781218,203.0517273,203.0520782,DETECTED,203.0519 m/z @1.89 [global_positive_Batch1_C31.mzXML],203.0519257,1.888333333,1.8188,1.9849,0.1661,12239562.96,67217784.02,1,13,0.087768203,1.194391179,1.388782359,203.0517426,203.0520782,DETECTED,203.0519 m/z @1.89 [global_positive_Batch1_A2.mzXML],203.0518723,1.885066667,1.8162,1.96795,0.15175,14946853.23,78137144.84,1,12,0.089063055,1.101766699,1.203533398,203.0517273,203.052124,DETECTED,203.0518 m/z @1.89 [global_positive_Batch1_A1.mzXML],203.0518188,1.88825,1.81735,1.972383333,0.155033333,13559884.17,69559930.37,1,12,0.085365438,1.09332393,1.411315853,203.0516052,203.0521851,DETECTED,203.0516 m/z @1.86 [global_positive_Batch2_QC10.mzXML],203.0516205,1.85915,1.714633333,2.5457,0.831066667,8316423.971,129004961,1,60,0.205370786,2.519332575,4.175252123,203.0513763,203.052063,DETECTED,203.0516 m/z @1.85 [global_positive_Batch2_QC11.mzXML],203.0516205,1.848516667,1.716883333,1.959466667,0.242583333,8430279.043,59175948.76,1,18,0.116217404,1.021586218,1.252773894,203.0514679,203.0517578 -7,204.1223522,1.991805556,nan,,,,4,DETECTED,204.1224 m/z @1.97 [global_positive_Batch1_C32.mzXML],204.1223755,1.97285,1.945383333,2.31655,0.371166667,11138506.76,51292235.7,1,28,0.06021762,4.684012287,4.616259785,204.1221924,204.1224976,DETECTED,204.1223 m/z @2.00 [global_positive_Batch1_C31.mzXML],204.1223297,1.9987,1.956933333,2.290233333,0.3333,9223259.021,39136838.15,1,25,0.051986864,2.93364954,2.249113249,204.1222382,204.1226654,DETECTED,204.1224 m/z @1.99 [global_positive_Batch1_A2.mzXML],204.122406,1.994733333,1.96795,2.372266667,0.404316667,1805402.336,10518032.41,1,31,0.066502186,7.721490987,7.713487332,204.1223297,204.1225739,DETECTED,204.1224 m/z @2.01 [global_positive_Batch1_A1.mzXML],204.1223602,2.012983333,1.972383333,2.362966667,0.390583333,3014656.4,15774150.6,0,30,0.055140936,4.273118587,4.744058056,204.1222687,204.1228333,ESTIMATED,204.1223 m/z @2.00 [global_positive_Batch2_QC10.mzXML],204.1223211,1.998566667,1.998566667,3.33325,1.334683333,814669,23552324.41,0,94,0.466636362,,,204.1218567,204.1227875,ESTIMATED,204.1223 m/z @1.97 [global_positive_Batch2_QC11.mzXML],204.1223205,1.973,1.945733333,3.354083333,1.40835,3453613.5,33131160.74,0,99,0.073731306,15.05642645,19.67806477,204.1218567,204.1226959 -8,116.9849618,1.568763889,nan,,,,6,DETECTED,116.9827 m/z @1.58 [global_positive_Batch1_C32.mzXML],116.9827385,1.584883333,1.494916667,1.629,0.134083333,87947.99174,498054.1571,0,10,0.099661725,0.745183401,0.490366803,116.980957,116.9832077,DETECTED,116.9855 m/z @1.60 [global_positive_Batch1_C31.mzXML],116.9854813,1.596216667,1.48675,1.888333333,0.401583333,8944780.529,80611320.49,1,28,0.138435717,1.394424705,1.792877228,116.9853287,116.9856796,DETECTED,116.9855 m/z @1.59 [global_positive_Batch1_A2.mzXML],116.985466,1.594083333,1.501016667,1.871283333,0.370266667,7908720.386,61964345.03,1,26,0.115112479,1.452260758,1.890163725,116.9852829,116.9857254,DETECTED,116.9854 m/z @1.58 [global_positive_Batch1_A1.mzXML],116.9854431,1.580433333,1.503366667,1.88825,0.384883333,8543322.414,70792258.58,1,27,0.126366269,1.79345151,2.209885074,116.9852753,116.9857101,DETECTED,116.9853 m/z @1.53 [global_positive_Batch2_QC10.mzXML],116.9853058,1.534583333,1.422033333,1.8173,0.395266667,5743593.35,61309078.47,0,27,0.17268711,1.623737886,1.863686357,116.9850845,116.9855347,DETECTED,116.9853 m/z @1.52 [global_positive_Batch2_QC11.mzXML],116.9853363,1.522383333,1.425633333,1.82045,0.394816667,5371879.171,55263487.11,0,27,0.1650839,1.836502267,2.266941027,116.9851608,116.9854889 -9,116.0701269,1.966677778,nan,,,,6,DETECTED,116.0703 m/z @1.96 [global_positive_Batch1_C32.mzXML],116.0702553,1.959083333,1.931666667,2.577816667,0.64615,8405296.452,30821901.12,1,48,0.046103653,3.051427298,1.908558766,116.0701065,116.0703354,DETECTED,116.0702 m/z @1.97 [global_positive_Batch1_C31.mzXML],116.0702057,1.97115,1.9432,2.358933333,0.415733333,6822511.273,25848573.02,1,31,0.04392236,3.903518906,2.247007122,116.070137,116.0702667,DETECTED,116.0702 m/z @1.98 [global_positive_Batch1_A2.mzXML],116.0702248,1.981433333,1.95395,2.799883333,0.845933333,7332285.294,32019965.11,1,62,0.042248838,4.52351103,2.528505512,116.0699997,116.0704346,DETECTED,116.0702 m/z @2.00 [global_positive_Batch1_A1.mzXML],116.0701904,1.9996,1.972383333,2.3769,0.404516667,8332612.732,28203612.26,1,31,0.050586752,3.531438289,1.879493701,116.0699768,116.0702591,DETECTED,116.0699 m/z @1.94 [global_positive_Batch2_QC10.mzXML],116.069931,1.943066667,1.886916667,1.998566667,0.11165,5613554.668,16822418.62,1,9,0.046630774,1.129894701,1.043001001,116.0698395,116.0700378,DETECTED,116.0700 m/z @1.95 [global_positive_Batch2_QC11.mzXML],116.0699539,1.945733333,1.9043,2.01495,0.11065,5788041.57,17501236.84,1,9,0.047300386,1.335277554,1.427025906,116.0699005,116.0700607 -10,118.0648638,8.82575,nan,,,,3,DETECTED,118.0650 m/z @8.87 [global_positive_Batch1_C32.mzXML],118.0649605,8.867733333,8.777766667,9.240533333,0.462766667,5629202.921,32607378.34,1,30,0.089033121,1.050032853,1.094762855,118.0647202,118.0650482,DETECTED,118.0649 m/z @8.82 [global_positive_Batch1_C31.mzXML],118.0649033,8.818633333,8.728116667,9.216716667,0.4886,7716209,42074345.54,1,32,0.082693845,1.165459827,1.221413345,118.0646286,118.0649796,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,118.0647 m/z @8.79 [global_positive_Batch2_QC11.mzXML],118.0647278,8.790883333,8.698366667,9.144166667,0.4458,4328546.75,38811293.42,1,30,0.141480844,1.925142512,2.658198897,118.0646133,118.0648041 -11,219.0256119,1.853552778,nan,,,,6,DETECTED,219.0257 m/z @1.85 [global_positive_Batch1_C32.mzXML],219.0257416,1.848883333,1.777916667,1.959083333,0.181166667,5102100.014,24904670.87,1,14,0.069780421,1.276420855,1.643722738,219.025589,219.026123,DETECTED,219.0258 m/z @1.86 [global_positive_Batch1_C31.mzXML],219.0257568,1.860916667,1.788716667,1.9849,0.196183333,4618621.675,22783378.41,1,15,0.068266914,1.540911497,2.055433627,219.0256195,219.0260925,DETECTED,219.0257 m/z @1.87 [global_positive_Batch1_A2.mzXML],219.0256805,1.871283333,1.786966667,1.96795,0.180983333,5981708.379,32438899.94,1,14,0.082169936,1.073235817,1.252287674,219.0255585,219.0259857,DETECTED,219.0256 m/z @1.87 [global_positive_Batch1_A1.mzXML],219.0256348,1.874533333,1.787183333,1.972383333,0.1852,5798477.086,29196466.78,1,14,0.074913808,1.162227569,1.349075821,219.0254364,219.0263367,DETECTED,219.0254 m/z @1.83 [global_positive_Batch2_QC10.mzXML],219.0253906,1.8311,1.684916667,1.943066667,0.25815,4006061.043,28150115.39,1,19,0.097831844,0.989832524,1.094214287,219.0252075,219.02565,DETECTED,219.0255 m/z @1.83 [global_positive_Batch2_QC11.mzXML],219.0254669,1.8346,1.672166667,1.959466667,0.2873,4036513.014,27958234.79,1,21,0.095186216,1.054107491,1.244102744,219.0253143,219.0257721 +1,315.0786057,1.975705556,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: ;Name: Glycodeoxycholic acid (GDCA);Molecular formula: C26H43NO5;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,315.0788 m/z @1.96 [global_positive_Batch1_C32.mzXML],315.0788422,1.959083333,1.890316667,2.04145,0.151133333,32560569.46,138169661,1,12,0.057483887,1.098885119,1.529691018,315.0787354,315.07901,DETECTED,315.0788 m/z @1.98 [global_positive_Batch1_C31.mzXML],315.0787964,1.9849,1.9024,2.067983333,0.165583333,27516947.6,116206707.9,1,13,0.051942138,1.003535354,1.907574415,315.0786743,315.07901,DETECTED,315.0787 m/z @1.99 [global_positive_Batch1_A2.mzXML],315.0787354,1.994733333,1.89935,2.74135,0.842,48964242.86,679175375.9,1,62,0.095467285,3.876869303,5.526461812,315.0783691,315.0792236,DETECTED,315.0788 m/z @2.01 [global_positive_Batch1_A1.mzXML],315.0787964,2.012983333,1.9582,2.77945,0.82125,48273167.77,592164647.5,1,60,0.096622929,6.006882349,8.146746292,315.0783386,315.0795593,DETECTED,315.0782 m/z @1.94 [global_positive_Batch2_QC10.mzXML],315.0781555,1.943066667,1.873,2.012533333,0.139533333,11615329.13,46694568.32,1,11,0.053909597,0.995718363,1.200593163,315.0780029,315.0785217,DETECTED,315.0783 m/z @1.96 [global_positive_Batch2_QC11.mzXML],315.0783081,1.959466667,1.876433333,2.02905,0.152616667,15902508.74,63596983.43,1,12,0.049729664,0.91900843,0.856242741,315.0780945,315.0785828 +2,293.0967431,1.973588889,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: ;Name: Glycodeoxycholic acid (GDCA);Molecular formula: C26H43NO5;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,4,DETECTED,293.0970 m/z @1.96 [global_positive_Batch1_C32.mzXML],293.0969849,1.959083333,1.904233333,2.04145,0.137216667,29657613.34,126284130.9,1,11,0.059729732,1.250835612,1.501671225,293.0968933,293.0971375,DETECTED,293.0970 m/z @1.98 [global_positive_Batch1_C31.mzXML],293.0969696,1.9849,1.91605,2.067983333,0.151933333,25547337.34,110305482.8,1,12,0.05526113,1.103364803,1.206729605,293.0968628,293.0971069,DETECTED,293.0969 m/z @1.98 [global_positive_Batch1_A2.mzXML],293.0969238,1.981433333,1.913016667,2.755883333,0.842866667,157689838.2,887707906.6,1,62,0.04685881,1.420339152,3.04276412,293.0965881,293.0973816,DETECTED,293.0970 m/z @2.00 [global_positive_Batch1_A1.mzXML],293.0969543,1.9996,1.9582,2.77945,0.82125,159026064.7,829099233,1,60,0.048068015,5.011084396,1.881052463,293.0965881,293.0976257,ESTIMATED,293.0963 m/z @1.96 [global_positive_Batch2_QC10.mzXML],293.0962618,1.95705,1.943066667,2.111133333,0.168066667,6006259.5,22509924.63,0,13,0.02670589,6.009535161,11.01907032,293.0961304,293.0964966,ESTIMATED,293.0964 m/z @1.96 [global_positive_Batch2_QC11.mzXML],293.0963643,1.959466667,1.93195,2.0853,0.15335,7330468.5,26669254.53,0,12,0.045724462,2.786493035,7.175079879,293.0962219,293.0966492 +3,205.0967959,8.845925,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: ;Name: Monobutyl phthalate (mBP);Molecular formula: C12H14O4;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,2,DETECTED,205.0969 m/z @8.87 [global_positive_Batch1_C32.mzXML],205.0969238,8.867733333,8.777766667,9.490633333,0.712866667,13534257.71,74245767.22,1,45,0.083374921,1.034350435,1.085967146,205.0966339,205.0971832,DETECTED,205.0968 m/z @8.82 [global_positive_Batch1_C31.mzXML],205.0968475,8.818633333,8.728116667,9.698383333,0.970266667,17702529.43,94892320.94,1,61,0.084238006,1.16436612,1.239478332,205.0964813,205.097168,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,205.0968 m/z @8.88 [global_positive_Batch1_A1.mzXML],205.0968369,8.8775,8.826166667,8.894516667,0.06835,672.4391479,2009.064319,0,5,0.048865563,0.665746753,0.331493506,205.0965271,205.0970612,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,205.0966 m/z @8.82 [global_positive_Batch2_QC11.mzXML],205.0965753,8.819833333,8.805533333,10.0387,1.233166667,8363658,49115625.4,0,76,0.084211885,7.221640634,11.5577309,205.0963745,205.0967865 +4,188.0701733,8.8354,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: 11953814p;Name: Octanoylcarnitine;Molecular formula: C15H29NO4;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,2,DETECTED,188.0703 m/z @8.87 [global_positive_Batch1_C32.mzXML],188.0703125,8.867733333,8.777766667,9.558383333,0.780616667,13338570.34,76498777.25,1,49,0.087493526,1.055891898,1.101742438,188.0700531,188.070694,DETECTED,188.0702 m/z @8.82 [global_positive_Batch1_C31.mzXML],188.0702209,8.818633333,8.728116667,9.514533333,0.786416667,17140739.66,95045189.43,1,50,0.084556807,1.170188419,1.240407778,188.0699463,188.0705109,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,188.0700 m/z @8.82 [global_positive_Batch2_QC11.mzXML],188.0699865,8.819833333,8.805533333,9.8185,1.012966667,9085021,56951869.29,0,63,0.090468232,7.382018574,12.1833327,188.0697937,188.0701294 +5,162.1116994,1.899902778,5-OXO-L-PROLINE,5-OXO-L-PROLINE;Pyroglutamic Acid,ID: 311p;Name: CITRATE;Molecular formula: C6H8O7;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,162.1118 m/z @1.89 [global_positive_Batch1_C32.mzXML],162.1117783,1.890316667,1.86265,1.986333333,0.123683333,12190379.4,41002915.88,1,10,0.055063578,2.065919286,2.386781708,162.1117249,162.1119843,DETECTED,162.1118 m/z @1.92 [global_positive_Batch1_C31.mzXML],162.111763,1.91605,1.8747,1.9987,0.124,14016142.03,49294101.15,1,10,0.055801521,1.375917653,1.504614273,162.1116638,162.1119385,DETECTED,162.1117 m/z @1.91 [global_positive_Batch1_A2.mzXML],162.1117401,1.913016667,1.885066667,1.981433333,0.096366667,16110441.61,56214385.23,1,8,0.06645984,1.723911747,2.447823494,162.1116333,162.1118622,DETECTED,162.1118 m/z @1.93 [global_positive_Batch1_A1.mzXML],162.1118317,1.9306,1.88825,2.026416667,0.138166667,12869059.26,51892144.59,1,11,0.066019755,1.555834975,1.510533976,162.1116486,162.1119843,DETECTED,162.1115 m/z @1.87 [global_positive_Batch2_QC10.mzXML],162.111496,1.873,1.72945,1.95705,0.2276,8890974.957,34961833.28,1,17,0.058807712,1.48397765,2.103130328,162.1114044,162.1117249,DETECTED,162.1116 m/z @1.88 [global_positive_Batch2_QC11.mzXML],162.1115875,1.876433333,1.762016667,1.959466667,0.19745,9440699.204,36652686.81,1,15,0.061265717,1.526971775,2.119783281,162.1114655,162.1118469 +6,203.0517972,1.871994444,CITRATE,CITRATE,ID: 6049p;Name: EDTA;Molecular formula: C10H16N2O8;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,203.0519 m/z @1.86 [global_positive_Batch1_C32.mzXML],203.0519257,1.86265,1.792916667,1.959083333,0.166166667,11977009.64,67438434.81,1,13,0.093470265,1.191443595,1.619781218,203.0517273,203.0520782,DETECTED,203.0519 m/z @1.89 [global_positive_Batch1_C31.mzXML],203.0519257,1.888333333,1.8188,1.9849,0.1661,12239562.96,67217784.02,1,13,0.087768203,1.194391179,1.388782359,203.0517426,203.0520782,DETECTED,203.0519 m/z @1.89 [global_positive_Batch1_A2.mzXML],203.0518723,1.885066667,1.8162,1.96795,0.15175,14946853.23,78137144.84,1,12,0.089063055,1.101766699,1.203533398,203.0517273,203.052124,DETECTED,203.0518 m/z @1.89 [global_positive_Batch1_A1.mzXML],203.0518188,1.88825,1.81735,1.972383333,0.155033333,13559884.17,69559930.37,1,12,0.085365438,1.09332393,1.411315853,203.0516052,203.0521851,DETECTED,203.0516 m/z @1.86 [global_positive_Batch2_QC10.mzXML],203.0516205,1.85915,1.714633333,2.5457,0.831066667,8316423.971,129004961,1,60,0.205370786,2.519332575,4.175252123,203.0513763,203.052063,DETECTED,203.0516 m/z @1.85 [global_positive_Batch2_QC11.mzXML],203.0516205,1.848516667,1.716883333,1.959466667,0.242583333,8430279.043,59175948.76,1,18,0.116217404,1.021586218,1.252773894,203.0514679,203.0517578 +7,204.1223522,1.991805556,EDTA,EDTA,ID: 7405p;Name: 5-OXO-L-PROLINE;Molecular formula: C5H7NO3;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,4,DETECTED,204.1224 m/z @1.97 [global_positive_Batch1_C32.mzXML],204.1223755,1.97285,1.945383333,2.31655,0.371166667,11138506.76,51292235.7,1,28,0.06021762,4.684012287,4.616259785,204.1221924,204.1224976,DETECTED,204.1223 m/z @2.00 [global_positive_Batch1_C31.mzXML],204.1223297,1.9987,1.956933333,2.290233333,0.3333,9223259.021,39136838.15,1,25,0.051986864,2.93364954,2.249113249,204.1222382,204.1226654,DETECTED,204.1224 m/z @1.99 [global_positive_Batch1_A2.mzXML],204.122406,1.994733333,1.96795,2.372266667,0.404316667,1805402.336,10518032.41,1,31,0.066502186,7.721490987,7.713487332,204.1223297,204.1225739,DETECTED,204.1224 m/z @2.01 [global_positive_Batch1_A1.mzXML],204.1223602,2.012983333,1.972383333,2.362966667,0.390583333,3014656.4,15774150.6,0,30,0.055140936,4.273118587,4.744058056,204.1222687,204.1228333,ESTIMATED,204.1223 m/z @2.00 [global_positive_Batch2_QC10.mzXML],204.1223211,1.998566667,1.998566667,3.33325,1.334683333,814669,23552324.41,0,94,0.466636362,,,204.1218567,204.1227875,ESTIMATED,204.1223 m/z @1.97 [global_positive_Batch2_QC11.mzXML],204.1223205,1.973,1.945733333,3.354083333,1.40835,3453613.5,33131160.74,0,99,0.073731306,15.05642645,19.67806477,204.1218567,204.1226959 +8,116.9849618,1.568763889,Glycodeoxycholic acid (GDCA),Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA),ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,116.9827 m/z @1.58 [global_positive_Batch1_C32.mzXML],116.9827385,1.584883333,1.494916667,1.629,0.134083333,87947.99174,498054.1571,0,10,0.099661725,0.745183401,0.490366803,116.980957,116.9832077,DETECTED,116.9855 m/z @1.60 [global_positive_Batch1_C31.mzXML],116.9854813,1.596216667,1.48675,1.888333333,0.401583333,8944780.529,80611320.49,1,28,0.138435717,1.394424705,1.792877228,116.9853287,116.9856796,DETECTED,116.9855 m/z @1.59 [global_positive_Batch1_A2.mzXML],116.985466,1.594083333,1.501016667,1.871283333,0.370266667,7908720.386,61964345.03,1,26,0.115112479,1.452260758,1.890163725,116.9852829,116.9857254,DETECTED,116.9854 m/z @1.58 [global_positive_Batch1_A1.mzXML],116.9854431,1.580433333,1.503366667,1.88825,0.384883333,8543322.414,70792258.58,1,27,0.126366269,1.79345151,2.209885074,116.9852753,116.9857101,DETECTED,116.9853 m/z @1.53 [global_positive_Batch2_QC10.mzXML],116.9853058,1.534583333,1.422033333,1.8173,0.395266667,5743593.35,61309078.47,0,27,0.17268711,1.623737886,1.863686357,116.9850845,116.9855347,DETECTED,116.9853 m/z @1.52 [global_positive_Batch2_QC11.mzXML],116.9853363,1.522383333,1.425633333,1.82045,0.394816667,5371879.171,55263487.11,0,27,0.1650839,1.836502267,2.266941027,116.9851608,116.9854889 +9,116.0701269,1.966677778,Glycodeoxycholic acid (GDCA),Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA),ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,116.0703 m/z @1.96 [global_positive_Batch1_C32.mzXML],116.0702553,1.959083333,1.931666667,2.577816667,0.64615,8405296.452,30821901.12,1,48,0.046103653,3.051427298,1.908558766,116.0701065,116.0703354,DETECTED,116.0702 m/z @1.97 [global_positive_Batch1_C31.mzXML],116.0702057,1.97115,1.9432,2.358933333,0.415733333,6822511.273,25848573.02,1,31,0.04392236,3.903518906,2.247007122,116.070137,116.0702667,DETECTED,116.0702 m/z @1.98 [global_positive_Batch1_A2.mzXML],116.0702248,1.981433333,1.95395,2.799883333,0.845933333,7332285.294,32019965.11,1,62,0.042248838,4.52351103,2.528505512,116.0699997,116.0704346,DETECTED,116.0702 m/z @2.00 [global_positive_Batch1_A1.mzXML],116.0701904,1.9996,1.972383333,2.3769,0.404516667,8332612.732,28203612.26,1,31,0.050586752,3.531438289,1.879493701,116.0699768,116.0702591,DETECTED,116.0699 m/z @1.94 [global_positive_Batch2_QC10.mzXML],116.069931,1.943066667,1.886916667,1.998566667,0.11165,5613554.668,16822418.62,1,9,0.046630774,1.129894701,1.043001001,116.0698395,116.0700378,DETECTED,116.0700 m/z @1.95 [global_positive_Batch2_QC11.mzXML],116.0699539,1.945733333,1.9043,2.01495,0.11065,5788041.57,17501236.84,1,9,0.047300386,1.335277554,1.427025906,116.0699005,116.0700607 +10,118.0648638,8.82575,Monobutyl phthalate (mBP),Monobutyl phthalate (mBP),ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,3,DETECTED,118.0650 m/z @8.87 [global_positive_Batch1_C32.mzXML],118.0649605,8.867733333,8.777766667,9.240533333,0.462766667,5629202.921,32607378.34,1,30,0.089033121,1.050032853,1.094762855,118.0647202,118.0650482,DETECTED,118.0649 m/z @8.82 [global_positive_Batch1_C31.mzXML],118.0649033,8.818633333,8.728116667,9.216716667,0.4886,7716209,42074345.54,1,32,0.082693845,1.165459827,1.221413345,118.0646286,118.0649796,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,118.0647 m/z @8.79 [global_positive_Batch2_QC11.mzXML],118.0647278,8.790883333,8.698366667,9.144166667,0.4458,4328546.75,38811293.42,1,30,0.141480844,1.925142512,2.658198897,118.0646133,118.0648041 +11,219.0256119,1.853552778,nan,Octanoylcarnitine,ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,6,DETECTED,219.0257 m/z @1.85 [global_positive_Batch1_C32.mzXML],219.0257416,1.848883333,1.777916667,1.959083333,0.181166667,5102100.014,24904670.87,1,14,0.069780421,1.276420855,1.643722738,219.025589,219.026123,DETECTED,219.0258 m/z @1.86 [global_positive_Batch1_C31.mzXML],219.0257568,1.860916667,1.788716667,1.9849,0.196183333,4618621.675,22783378.41,1,15,0.068266914,1.540911497,2.055433627,219.0256195,219.0260925,DETECTED,219.0257 m/z @1.87 [global_positive_Batch1_A2.mzXML],219.0256805,1.871283333,1.786966667,1.96795,0.180983333,5981708.379,32438899.94,1,14,0.082169936,1.073235817,1.252287674,219.0255585,219.0259857,DETECTED,219.0256 m/z @1.87 [global_positive_Batch1_A1.mzXML],219.0256348,1.874533333,1.787183333,1.972383333,0.1852,5798477.086,29196466.78,1,14,0.074913808,1.162227569,1.349075821,219.0254364,219.0263367,DETECTED,219.0254 m/z @1.83 [global_positive_Batch2_QC10.mzXML],219.0253906,1.8311,1.684916667,1.943066667,0.25815,4006061.043,28150115.39,1,19,0.097831844,0.989832524,1.094214287,219.0252075,219.02565,DETECTED,219.0255 m/z @1.83 [global_positive_Batch2_QC11.mzXML],219.0254669,1.8346,1.672166667,1.959466667,0.2873,4036513.014,27958234.79,1,21,0.095186216,1.054107491,1.244102744,219.0253143,219.0257721 12,288.2881436,11.14181667,nan,,,,2,DETECTED,288.2886 m/z @11.13 [global_positive_Batch1_C32.mzXML],288.2886047,11.12725,10.9393,11.67533333,0.736033333,5012054.036,38190617.44,1,51,0.122063111,1.009627812,1.098522315,288.2870789,288.2893372,DETECTED,288.2886 m/z @11.11 [global_positive_Batch1_C31.mzXML],288.2885742,11.1068,10.9584,11.71153333,0.753133333,6157837.864,47069099.96,1,52,0.107234913,1.112968222,1.391927322,288.2871399,288.2893066,ESTIMATED,288.2878 m/z @11.15 [global_positive_Batch1_A2.mzXML],288.2877502,11.14776667,11.0766,11.17618333,0.099583333,8918590,29909448.1,0,8,0.127247212,0.699648712,0.397142393,288.2875671,288.2878418,ESTIMATED,288.2876 m/z @11.19 [global_positive_Batch1_A1.mzXML],288.2876451,11.18545,11.06885,11.18545,0.1166,4437129,14908955.65,0,9,0.053680942,0.5,,288.2874756,288.2878723,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 13,84.95930576,1.58515,nan,,,,4,DETECTED,84.9593 m/z @1.56 [global_positive_Batch1_C32.mzXML],84.95931244,1.555233333,1.460866667,1.890316667,0.42945,4911800.736,42327556.82,0,30,0.127357001,1.586417437,2.216732128,84.959198,84.95944977,DETECTED,84.9593 m/z @1.60 [global_positive_Batch1_C31.mzXML],84.95930481,1.596216667,1.48675,1.9024,0.41565,4726848.793,41360105.73,0,29,0.127841221,1.373290758,1.739990047,84.95921326,84.9594574,DETECTED,84.9593 m/z @1.59 [global_positive_Batch1_A2.mzXML],84.95930481,1.594083333,1.501016667,1.885066667,0.38405,4240594.436,32172936.23,0,27,0.110214423,1.394494254,1.815620789,84.95918274,84.95947266,DETECTED,84.9593 m/z @1.60 [global_positive_Batch1_A1.mzXML],84.95930099,1.595066667,1.503366667,1.902583333,0.399216667,4220647.443,33570906.61,0,28,0.116806413,1.43866454,1.596074545,84.95922089,84.95944977,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 14,118.0857368,2.044733333,nan,,,,4,DETECTED,118.0857 m/z @2.00 [global_positive_Batch1_C32.mzXML],118.085743,2,1.86265,2.18065,0.318,4802530.557,45461815.58,1,24,0.218982798,1.157626502,1.315253003,118.0856857,118.0858459,DETECTED,118.0857 m/z @2.03 [global_positive_Batch1_C31.mzXML],118.0857315,2.026216667,1.888333333,2.179733333,0.2914,4973783.971,43300738.99,1,22,0.109007856,1.056690439,1.842093197,118.0856781,118.0858002,DETECTED,118.0857 m/z @2.05 [global_positive_Batch1_A2.mzXML],118.0857162,2.04835,1.96795,2.413233333,0.445283333,5989380.971,57768221.32,1,34,0.097452492,2.769174959,6.287221403,118.0856628,118.0858994,DETECTED,118.0857 m/z @2.05 [global_positive_Batch1_A1.mzXML],118.0857048,2.053066667,1.9996,2.390783333,0.391183333,6290220.886,52095791.52,1,30,0.087089622,3.658198254,7.261541493,118.0856628,118.0857849,ESTIMATED,118.0857 m/z @2.07 [global_positive_Batch2_QC10.mzXML],118.0857286,2.069383333,1.98465,3.488366667,1.503716667,2511277.75,102445386.7,0,105,0.891649455,8.480128054,12.40101804,118.0854721,118.085968,ESTIMATED,118.0858 m/z @2.07 [global_positive_Batch2_QC11.mzXML],118.0857969,2.071383333,1.9868,10.4822,8.4954,2518936.25,145513827.5,0,504,0.434400057,9.360838508,12.56482415,118.085495,118.0860367 @@ -18,7 +18,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 17,261.0867805,1.840333333,nan,,,,4,DETECTED,261.0869 m/z @1.85 [global_positive_Batch1_C32.mzXML],261.0869141,1.848883333,1.762816667,1.959083333,0.196266667,4656031.479,24115599.62,1,15,0.079646326,1.194122868,1.199094017,261.0866089,261.0874939,DETECTED,261.0869 m/z @1.87 [global_positive_Batch1_C31.mzXML],261.086853,1.8747,1.788716667,1.9849,0.196183333,4147987.379,20872636.98,1,15,0.082774175,1.089518094,0.971141785,261.0866089,261.0875244,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,261.0867 m/z @1.82 [global_positive_Batch2_QC10.mzXML],261.0866547,1.8173,1.609316667,1.91505,0.305733333,1777902.486,10531428.04,1,22,0.082486077,0.869265892,1.100077517,261.0862427,261.0878601,DETECTED,261.0867 m/z @1.82 [global_positive_Batch2_QC11.mzXML],261.0867004,1.82045,1.6271,1.918033333,0.290933333,1916689.682,11163952.71,1,21,0.084538349,0.887791293,1.153671966,261.0863342,261.0870972 18,130.9646212,1.568747222,nan,,,,6,DETECTED,130.9647 m/z @1.56 [global_positive_Batch1_C32.mzXML],130.9646988,1.555233333,1.460866667,1.86265,0.401783333,4303241.264,36892971.46,1,28,0.125422656,1.609318286,2.290486126,130.9644928,130.96492,DETECTED,130.9647 m/z @1.60 [global_positive_Batch1_C31.mzXML],130.9646912,1.596216667,1.48675,1.888333333,0.401583333,3995591.993,35174886.84,1,28,0.137403008,1.389676996,1.827657693,130.9645233,130.9649048,DETECTED,130.9646 m/z @1.59 [global_positive_Batch1_A2.mzXML],130.9646149,1.594083333,1.501016667,1.83025,0.329233333,5885122.957,45952521.78,0,23,0.115085749,1.468398517,1.999355661,130.964447,130.9649658,DETECTED,130.9647 m/z @1.60 [global_positive_Batch1_A1.mzXML],130.9646606,1.595066667,1.503366667,1.83255,0.329183333,5836632.7,48728230.49,1,23,0.12693253,1.511290335,1.702601124,130.9644623,130.9649353,DETECTED,130.9645 m/z @1.53 [global_positive_Batch2_QC10.mzXML],130.9645233,1.534583333,1.422033333,1.886916667,0.464883333,2336568.021,24903179.07,0,32,0.173133114,1.613507042,2.151197071,130.9642944,130.9647369,DETECTED,130.9645 m/z @1.54 [global_positive_Batch2_QC11.mzXML],130.9645386,1.5373,1.425633333,1.82045,0.394816667,2431601.861,24531018.9,0,27,0.162087856,1.662173582,2.144295057,130.9643402,130.9646912 19,146.0598348,8.854622222,nan,,,,2,DETECTED,146.0598 m/z @8.87 [global_positive_Batch1_C32.mzXML],146.0598297,8.867733333,8.777766667,9.2741,0.496333333,4159856.657,23731269.59,1,32,0.087375806,1.052622446,1.101941002,146.0595856,146.0599213,DETECTED,146.0598 m/z @8.82 [global_positive_Batch1_C31.mzXML],146.0597534,8.818633333,8.728116667,9.266383333,0.538266667,5330880.743,29402754.18,1,35,0.083703894,1.16859801,1.24063934,146.0594788,146.0598602,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,146.0599 m/z @8.88 [global_positive_Batch1_A1.mzXML],146.0599213,8.8775,8.8604,8.894516667,0.034116667,2505.82373,4499.275761,0,3,0.034116667,0.997563353,0.995126706,146.059845,146.059967,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -20,144.0805022,8.825854167,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,3,DETECTED,144.0806 m/z @8.87 [global_positive_Batch1_C32.mzXML],144.0805817,8.867733333,8.777766667,9.257033333,0.479266667,3747409.371,21279735.93,1,31,0.086703796,1.053208062,1.098249454,144.0803986,144.0806732,DETECTED,144.0805 m/z @8.82 [global_positive_Batch1_C31.mzXML],144.0805359,8.818633333,8.728116667,9.481266667,0.75315,5034293.714,27546859.45,1,48,0.082410175,1.16578897,1.234811025,144.0802917,144.0807953,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,144.0806 m/z @8.83 [global_positive_Batch1_A1.mzXML],144.0805766,8.826166667,8.809216667,8.894516667,0.0853,2897.728271,12552.49703,0,6,0.052208698,2.516224189,4.032448378,144.0804443,144.0806732,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0803 m/z @8.79 [global_positive_Batch2_QC11.mzXML],144.0803146,8.790883333,8.698366667,9.144166667,0.4458,2847747.2,25386961.21,1,30,0.138017306,1.934761402,2.669319876,144.0801849,144.0804749 +20,144.0805022,8.825854167,nan,,,,3,DETECTED,144.0806 m/z @8.87 [global_positive_Batch1_C32.mzXML],144.0805817,8.867733333,8.777766667,9.257033333,0.479266667,3747409.371,21279735.93,1,31,0.086703796,1.053208062,1.098249454,144.0803986,144.0806732,DETECTED,144.0805 m/z @8.82 [global_positive_Batch1_C31.mzXML],144.0805359,8.818633333,8.728116667,9.481266667,0.75315,5034293.714,27546859.45,1,48,0.082410175,1.16578897,1.234811025,144.0802917,144.0807953,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,144.0806 m/z @8.83 [global_positive_Batch1_A1.mzXML],144.0805766,8.826166667,8.809216667,8.894516667,0.0853,2897.728271,12552.49703,0,6,0.052208698,2.516224189,4.032448378,144.0804443,144.0806732,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0803 m/z @8.79 [global_positive_Batch2_QC11.mzXML],144.0803146,8.790883333,8.698366667,9.144166667,0.4458,2847747.2,25386961.21,1,30,0.138017306,1.934761402,2.669319876,144.0801849,144.0804749 21,496.3382085,12.34626667,nan,,,,6,DETECTED,496.3387 m/z @12.35 [global_positive_Batch1_C32.mzXML],496.3387146,12.35413333,12.18566667,12.87376667,0.6881,3715313.45,34426611.05,1,46,0.139645745,1.270188774,2.257109467,496.3373413,496.3392944,DETECTED,496.3386 m/z @12.34 [global_positive_Batch1_C31.mzXML],496.3385773,12.33826667,12.17285,12.81935,0.6465,4543237.629,44302494.98,1,44,0.162092005,1.198224782,1.515576305,496.3372498,496.3394165,DETECTED,496.3381 m/z @12.38 [global_positive_Batch1_A2.mzXML],496.3381042,12.38043333,12.22256667,13.09356667,0.871,17231024.94,170581992.4,1,61,0.151784807,1.244892503,1.333656019,496.3371277,496.3386841,DETECTED,496.3383 m/z @12.40 [global_positive_Batch1_A1.mzXML],496.3382874,12.40296667,12.22846667,13.09053333,0.862066667,8203276.314,72209974.37,1,60,0.136328958,1.163603494,1.305826204,496.3371887,496.3389587,DETECTED,496.3379 m/z @12.31 [global_positive_Batch2_QC10.mzXML],496.3379211,12.3072,12.12,12.90313333,0.783133333,2623836.107,31733895.57,1,51,0.180206848,1.258423513,2.437850433,496.3370667,496.3387451,DETECTED,496.3376 m/z @12.29 [global_positive_Batch2_QC11.mzXML],496.3376465,12.2946,12.10495,12.76295,0.658,2399629.993,28794858.65,1,43,0.183513913,1.304948744,1.596012116,496.3371582,496.3386841 23,114.0657533,1.934455556,nan,,,,6,DETECTED,114.0658 m/z @1.92 [global_positive_Batch1_C32.mzXML],114.0658493,1.917966667,1.890316667,2.083466667,0.19315,3436018.487,11830582.95,1,15,0.051696406,3.183383938,2.25627864,114.065712,114.0658951,DETECTED,114.0659 m/z @1.94 [global_positive_Batch1_C31.mzXML],114.0658684,1.9432,1.9024,2.109966667,0.207566667,2110451.75,7897856.394,0,16,0.054254097,2.389135377,1.333021546,114.0656586,114.065918,DETECTED,114.0658 m/z @1.95 [global_positive_Batch1_A2.mzXML],114.0658112,1.95395,1.913016667,2.061983333,0.148966667,3019557.53,8990256.692,1,12,0.044087349,1.436005987,1.008252035,114.065712,114.0659027,DETECTED,114.0658 m/z @1.97 [global_positive_Batch1_A1.mzXML],114.0658264,1.972383333,1.9306,2.079966667,0.149366667,3171168.591,9459447.857,1,12,0.044061084,2.418705542,1.337608304,114.0656738,114.0659637,DETECTED,114.0656 m/z @1.90 [global_positive_Batch2_QC10.mzXML],114.0655594,1.9012,1.85915,1.998566667,0.139416667,2579638.889,11146975.6,0,11,0.065188035,1.657748712,2.579670796,114.0654984,114.0656662,DETECTED,114.0656 m/z @1.92 [global_positive_Batch2_QC11.mzXML],114.0656052,1.918033333,1.86265,2.001,0.13835,2534507.475,11038120.36,1,11,0.066633159,1.249021968,1.498043936,114.0655365,114.0657806 24,132.0761859,1.959716667,nan,,,,6,DETECTED,132.0763 m/z @1.95 [global_positive_Batch1_C32.mzXML],132.0762939,1.945383333,1.917966667,2.438383333,0.520416667,3100520.272,10997889.26,1,39,0.044600758,2.757152996,1.949931398,132.0761871,132.0763855,DETECTED,132.0762 m/z @1.97 [global_positive_Batch1_C31.mzXML],132.0762329,1.97115,1.92955,2.345233333,0.415683333,4277208.211,16671709.49,0,31,0.046344759,2.816537362,1.257316392,132.0761566,132.0763245,DETECTED,132.0763 m/z @1.98 [global_positive_Batch1_A2.mzXML],132.0762634,1.981433333,1.9403,2.5966,0.6563,2194763.636,8699258.854,0,49,0.042986134,2.465128953,1.231568066,132.0761414,132.0765076,DETECTED,132.0763 m/z @1.99 [global_positive_Batch1_A1.mzXML],132.0762787,1.9858,1.9582,2.8095,0.8513,3385099.348,15721383.93,0,62,0.049615469,4.971588409,2.890392823,132.0761108,132.0766296,DETECTED,132.0760 m/z @1.93 [global_positive_Batch2_QC10.mzXML],132.076004,1.9288,1.85915,1.998566667,0.139416667,3208888.954,11067848.1,1,11,0.053364039,1.295591056,1.412414144,132.0758667,132.0762024,DETECTED,132.0760 m/z @1.95 [global_positive_Batch2_QC11.mzXML],132.0760422,1.945733333,1.86265,2.01495,0.1523,3292381.532,11598118.97,1,12,0.053245546,1.164421335,1.399848646,132.0759583,132.0761719 @@ -90,7 +90,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 96,209.1165733,11.524975,nan,,,,2,DETECTED,209.1166 m/z @11.55 [global_positive_Batch1_C32.mzXML],209.1165771,11.5533,11.47785,11.75085,0.273,513269.1536,3200069.722,1,19,0.086978049,1.934425287,2.842888167,209.1164703,209.1170502,DETECTED,209.1165 m/z @11.53 [global_positive_Batch1_C31.mzXML],209.1165009,11.52755,11.48188333,11.77133333,0.28945,560525.2442,3740118.946,1,20,0.091987785,2.462205333,3.594838415,209.1163788,209.1168213,ESTIMATED,209.1168 m/z @11.51 [global_positive_Batch1_A2.mzXML],209.116806,11.50788333,11.49333333,11.55231667,0.058983333,28103.05469,66318.901,0,5,0.030246076,2.026918671,3.053837342,209.1166534,209.1169281,ESTIMATED,209.1167 m/z @11.55 [global_positive_Batch1_A1.mzXML],209.116745,11.54568333,11.51636667,11.56033333,0.043966667,25654.71875,61466.56809,0,4,0.127701218,0.749857874,0.499715748,209.1165771,209.1169586,ESTIMATED,209.1164 m/z @11.52 [global_positive_Batch2_QC10.mzXML],209.1164211,11.5162,11.50056667,11.8699,0.369333333,121065.1563,1059571.501,0,24,0.137932964,13.1551516,16.69809399,209.1160889,209.116745,ESTIMATED,209.1164 m/z @11.50 [global_positive_Batch2_QC11.mzXML],209.1163899,11.49923333,11.49923333,11.86806667,0.368833333,134359.3281,1128081.558,0,24,0.203948412,,,209.1162109,209.1167297 97,144.9803619,1.5687,nan,,,,6,DETECTED,144.9804 m/z @1.56 [global_positive_Batch1_C32.mzXML],144.980423,1.555233333,1.460866667,1.848883333,0.388016667,511533.9196,4265098.313,0,27,0.116963793,1.565001305,2.176043736,144.9802399,144.9807434,DETECTED,144.9804 m/z @1.60 [global_positive_Batch1_C31.mzXML],144.9804459,1.596216667,1.48675,1.888333333,0.401583333,489721.7527,4127685.495,0,28,0.126936097,1.364955461,1.686173375,144.9802246,144.9807587,DETECTED,144.9804 m/z @1.61 [global_positive_Batch1_A2.mzXML],144.980423,1.608716667,1.501016667,1.8162,0.315183333,582766.9464,4450935.519,0,22,0.110999375,1.24740435,1.432086235,144.9801483,144.9807281,DETECTED,144.9804 m/z @1.60 [global_positive_Batch1_A1.mzXML],144.9804077,1.595066667,1.503366667,1.846916667,0.34355,638088.4679,5180161.304,0,24,0.120751161,1.528903307,1.628795163,144.9802399,144.9807129,DETECTED,144.9802 m/z @1.53 [global_positive_Batch2_QC10.mzXML],144.9802246,1.534583333,1.422033333,1.80335,0.381316667,331345.5237,3301002.738,0,26,0.148593916,1.608394768,1.747319552,144.9799957,144.980545,DETECTED,144.9802 m/z @1.52 [global_positive_Batch2_QC11.mzXML],144.9802475,1.522383333,1.425633333,1.8063,0.380666667,356489.3991,3301335.743,0,26,0.120095067,1.8152695,2.181765621,144.9800568,144.980484 98,112.8952599,1.787075,nan,,,,6,DETECTED,112.8953 m/z @1.79 [global_positive_Batch1_C32.mzXML],112.8953171,1.792916667,1.7185,1.959083333,0.240583333,509671.6482,2948152.587,0,18,0.089485254,1.373141163,1.265092724,112.895195,112.8955154,DETECTED,112.8953 m/z @1.80 [global_positive_Batch1_C31.mzXML],112.8953476,1.8038,1.744516667,1.9849,0.240383333,419438.4902,2384094.585,0,18,0.087362939,1.747665375,1.711115383,112.8951569,112.8955994,DETECTED,112.8953 m/z @1.80 [global_positive_Batch1_A2.mzXML],112.8952866,1.801866667,1.727816667,1.95395,0.226133333,790346.9,4502466.575,0,17,0.086555759,1.414229124,1.376192801,112.8951416,112.8955078,DETECTED,112.8953 m/z @1.80 [global_positive_Batch1_A1.mzXML],112.895256,1.802333333,1.7279,1.9582,0.2303,787198.0277,4696392.327,0,17,0.09224033,2.540811046,1.480955241,112.8951035,112.8954391,DETECTED,112.8952 m/z @1.76 [global_positive_Batch2_QC10.mzXML],112.8951569,1.759516667,1.684916667,1.943066667,0.25815,406166.9277,2998077.703,0,19,0.108819193,1.730227882,2.520027196,112.8950119,112.8953018,DETECTED,112.8952 m/z @1.76 [global_positive_Batch2_QC11.mzXML],112.895195,1.762016667,1.672166667,1.959466667,0.2873,423468.4446,3074212.982,0,21,0.107703469,1.746547602,2.401164427,112.8950653,112.8953857 -99,215.0156841,2.086775,CITRATE,CITRATE,ID: 311p;Name: CITRATE;Molecular formula: C6H8O7;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,4,DETECTED,215.0157 m/z @2.06 [global_positive_Batch1_C32.mzXML],215.0157471,2.055366667,2,2.2081,0.2081,495952.7429,3021983.273,0,16,0.092569993,1.879289585,3.093308737,215.015564,215.0158691,DETECTED,215.0157 m/z @2.08 [global_positive_Batch1_C31.mzXML],215.015686,2.081883333,2.026216667,2.23545,0.209233333,581256.433,3585921.747,0,16,0.093665345,1.879341317,2.852487406,215.0155182,215.0158234,DETECTED,215.0157 m/z @2.10 [global_positive_Batch1_A2.mzXML],215.0156708,2.1029,2.034883333,2.250483333,0.2156,255359.2344,1561613.494,0,17,0.088224654,1.58490566,2.34962566,215.0155792,215.0157471,DETECTED,215.0156 m/z @2.11 [global_positive_Batch1_A1.mzXML],215.0156326,2.10695,2.053066667,2.30835,0.255283333,426744.9545,2790824.291,0,20,0.091288531,2.368852459,3.53357676,215.0155792,215.0157928,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 +99,215.0156841,2.086775,nan,,,,4,DETECTED,215.0157 m/z @2.06 [global_positive_Batch1_C32.mzXML],215.0157471,2.055366667,2,2.2081,0.2081,495952.7429,3021983.273,0,16,0.092569993,1.879289585,3.093308737,215.015564,215.0158691,DETECTED,215.0157 m/z @2.08 [global_positive_Batch1_C31.mzXML],215.015686,2.081883333,2.026216667,2.23545,0.209233333,581256.433,3585921.747,0,16,0.093665345,1.879341317,2.852487406,215.0155182,215.0158234,DETECTED,215.0157 m/z @2.10 [global_positive_Batch1_A2.mzXML],215.0156708,2.1029,2.034883333,2.250483333,0.2156,255359.2344,1561613.494,0,17,0.088224654,1.58490566,2.34962566,215.0155792,215.0157471,DETECTED,215.0156 m/z @2.11 [global_positive_Batch1_A1.mzXML],215.0156326,2.10695,2.053066667,2.30835,0.255283333,426744.9545,2790824.291,0,20,0.091288531,2.368852459,3.53357676,215.0155792,215.0157928,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 100,296.0647863,1.823636111,nan,,,,6,DETECTED,296.0650 m/z @1.82 [global_positive_Batch1_C32.mzXML],296.0650177,1.821766667,1.73315,1.917966667,0.184816667,493636.6821,2227634.291,0,14,0.074228068,1.566473966,0.775994332,296.0648804,296.0655823,DETECTED,296.0650 m/z @1.83 [global_positive_Batch1_C31.mzXML],296.065033,1.833233333,1.759116667,1.92955,0.170433333,379694.5964,1668494.638,0,13,0.070431923,0.945651877,0.93281242,296.0648193,296.0657043,DETECTED,296.0648 m/z @1.83 [global_positive_Batch1_A2.mzXML],296.0647583,1.83025,1.757316667,1.95395,0.196633333,3097262.664,15446114.3,1,15,0.081394122,0.970387715,1.028465835,296.0643616,296.0652161,DETECTED,296.0647 m/z @1.85 [global_positive_Batch1_A1.mzXML],296.0647278,1.846916667,1.757433333,1.902583333,0.14515,1055340.213,4369608.634,1,11,0.068921166,0.899906709,0.929100019,296.0645752,296.0653381,DETECTED,296.0646 m/z @1.80 [global_positive_Batch2_QC10.mzXML],296.0646057,1.80335,1.669966667,1.9012,0.231233333,510051.5379,2714704.769,0,17,0.081947666,0.818693802,0.557837417,296.0643616,296.0653992,DETECTED,296.0646 m/z @1.81 [global_positive_Batch2_QC11.mzXML],296.0645752,1.8063,1.70195,1.9043,0.20235,501585.3848,2721667.657,0,15,0.086707555,0.838116309,0.5741096,296.0644836,296.0650024 101,338.340561,12.55890333,nan,,,,2,DETECTED,338.3408 m/z @12.58 [global_positive_Batch1_C32.mzXML],338.3407593,12.58115,12.44395,12.88908333,0.445133333,492586.3464,7110086.31,1,30,0.252199427,1.694382406,2.271059203,338.3405151,338.341095,DETECTED,338.3406 m/z @12.58 [global_positive_Batch1_C31.mzXML],338.3405762,12.577,12.45575,12.8498,0.39405,1034629.827,13402816.7,1,27,0.234754058,1.698276512,2.486254646,338.34021,338.3408813,ESTIMATED,338.3405 m/z @12.54 [global_positive_Batch1_A2.mzXML],338.3405098,12.5352,12.5352,12.76993333,0.234733333,1073908,6737290.578,0,17,0.114572218,,,338.340332,338.3406677,ESTIMATED,338.3406 m/z @12.56 [global_positive_Batch1_A1.mzXML],338.3406231,12.55955,12.53073333,13.31765,0.786916667,935258.375,7856962.933,0,54,0.15148044,5.488380277,6.702256683,338.340332,338.3410034,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,338.3403 m/z @12.54 [global_positive_Batch2_QC11.mzXML],338.3403367,12.54161667,12.54161667,13.26456667,0.72295,298110.5625,2681427.221,0,46,0.105707007,,,338.3399658,338.3405151 102,220.933754,1.687897222,nan,,,,6,DETECTED,220.9339 m/z @1.69 [global_positive_Batch1_C32.mzXML],220.933876,1.689033333,1.5996,1.848883333,0.249283333,486764.4402,3126465.674,0,18,0.102659005,1.187045579,0.980411713,220.9336548,220.934433,DETECTED,220.9339 m/z @1.71 [global_positive_Batch1_C31.mzXML],220.9338837,1.714866667,1.610883333,1.888333333,0.27745,497274.2196,3073520.855,0,20,0.097715881,1.146034061,0.992501322,220.9335785,220.9343109,DETECTED,220.9338 m/z @1.70 [global_positive_Batch1_A2.mzXML],220.9338455,1.698216667,1.623333333,1.871283333,0.24795,470572.4589,2833082.861,0,18,0.092108973,1.529800518,1.363410502,220.9337463,220.9343109,DETECTED,220.9338 m/z @1.70 [global_positive_Batch1_A1.mzXML],220.9338455,1.698216667,1.6243,1.874533333,0.250233333,521913.9545,3123359.527,0,18,0.092609542,1.536603886,1.209730483,220.9336395,220.9343262,DETECTED,220.9335 m/z @1.65 [global_positive_Batch2_QC10.mzXML],220.9335022,1.654883333,1.5495,1.845033333,0.295533333,358162.6902,2786775.751,0,21,0.12472757,1.141590879,1.178628253,220.9332123,220.9340363,DETECTED,220.9336 m/z @1.67 [global_positive_Batch2_QC11.mzXML],220.9335709,1.672166667,1.55205,1.8346,0.28255,370207.2513,2857722.328,0,20,0.123388298,1.042460275,0.911446254,220.9334564,220.9341278 @@ -354,7 +354,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 387,91.05396773,8.04142,nan,,,,3,ESTIMATED,91.0541 m/z @8.09 [global_positive_Batch1_C32.mzXML],91.05406919,8.09095,7.984016667,8.7602,0.776183333,172171.2656,1794453.02,0,47,0.242932314,3.222696232,1.29430783,91.05394745,91.05413818,DETECTED,91.0540 m/z @8.03 [global_positive_Batch1_C31.mzXML],91.05397034,8.025933333,7.807966667,8.1166,0.308633333,195925.0254,2160673.076,0,21,0.188789482,0.707982872,0.415965744,91.05391693,91.05400848,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,91.0540 m/z @8.11 [global_positive_Batch1_A1.mzXML],91.05404917,8.1113,7.972883333,8.1113,0.138416667,18067.88672,115623.8383,0,9,0.087309616,0.5,,91.05401611,91.05410004,DETECTED,91.0539 m/z @7.96 [global_positive_Batch2_QC10.mzXML],91.05390167,7.963683333,7.79115,8.1838,0.39265,158577.2982,2288255.653,0,26,0.249180125,1.137896059,1.275792117,91.0538559,91.05394745,DETECTED,91.0538 m/z @8.02 [global_positive_Batch2_QC11.mzXML],91.05384827,8.015233333,7.844766667,8.219233333,0.374466667,166869.4964,2353043.267,0,25,0.24935776,1.09835745,1.1967149,91.05381775,91.0539093 388,358.2939897,11.1664875,nan,,,,1,ESTIMATED,358.2942 m/z @11.18 [global_positive_Batch1_C32.mzXML],358.2942403,11.18428333,11.12725,11.37355,0.2463,53998.13672,342358.0309,0,18,0.1043215,1.894339873,2.658635628,358.2933655,358.2962036,DETECTED,358.2941 m/z @11.18 [global_positive_Batch1_C31.mzXML],358.2940979,11.17561667,11.13461667,11.42191667,0.2873,195876.7701,1272902.707,0,21,0.11383238,2.417460592,3.516749711,358.2938843,358.295166,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,358.2939 m/z @11.15 [global_positive_Batch2_QC10.mzXML],358.2938843,11.14653333,11.13256667,11.3925,0.259933333,32336.53711,327776.5292,0,19,0.183648542,10.92929355,15.32555058,358.2932739,358.2947693,ESTIMATED,358.2937 m/z @11.16 [global_positive_Batch2_QC11.mzXML],358.2937363,11.15951667,11.1316,11.40653333,0.274933333,38282.64844,330380.0256,0,20,0.193690929,4.71604521,7.275687993,358.2928467,358.294342 389,317.0833002,2.299130556,nan,,,,3,ESTIMATED,317.0837 m/z @2.30 [global_positive_Batch1_C32.mzXML],317.0837002,2.3032,2.248966667,3.415433333,1.166466667,207313.1406,3982902.359,0,80,0.274484632,7.53779526,10.93008216,317.0831299,317.0849915,DETECTED,317.0833 m/z @2.37 [global_positive_Batch1_C31.mzXML],317.083313,2.3725,2.053983333,2.73645,0.682466667,193578.0536,4577114.799,0,50,0.395160453,1.071320182,1.142640364,317.0830383,317.0838928,ESTIMATED,317.0834 m/z @2.28 [global_positive_Batch1_A2.mzXML],317.0833947,2.27715,2.250483333,2.712466667,0.461983333,258951.9688,2665150.69,0,34,0.163969064,8.915390778,14.66760167,317.0829773,317.0839844,ESTIMATED,317.0833 m/z @2.25 [global_positive_Batch1_A1.mzXML],317.0833321,2.254716667,2.254716667,2.57475,0.320033333,206954.3125,1862223.716,0,24,0.123801209,,,317.0830078,317.0840149,DETECTED,317.0830 m/z @2.29 [global_positive_Batch2_QC10.mzXML],317.0830383,2.291516667,2.026683333,2.673616667,0.646933333,122864.5161,2600470.724,0,47,0.357368219,1.221397105,1.44279421,317.0827026,317.0837708,DETECTED,317.0830 m/z @2.30 [global_positive_Batch2_QC11.mzXML],317.0830231,2.2957,2.02905,2.692233333,0.663183333,141421.7587,2701187.786,0,48,0.309671189,1.243546472,0.544347633,317.0826721,317.0834045 -390,130.049422,1.941913889,5-OXO-L-PROLINE,5-OXO-L-PROLINE;Pyroglutamic Acid,ID: 7405p;Name: 5-OXO-L-PROLINE;Molecular formula: C5H7NO3;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,3,ESTIMATED,130.0495 m/z @1.89 [global_positive_Batch1_C32.mzXML],130.049471,1.890316667,1.86265,2.055366667,0.192716667,222420.3594,1395548.26,0,15,0.104614822,3.482831325,5.965662651,130.049408,130.0495453,DETECTED,130.0495 m/z @1.92 [global_positive_Batch1_C31.mzXML],130.049469,1.91605,1.8747,2.067983333,0.193283333,192766.3714,1121608.797,0,15,0.072037032,2.337162435,3.674324869,130.0493927,130.0495453,DETECTED,130.0495 m/z @1.91 [global_positive_Batch1_A2.mzXML],130.0494537,1.913016667,1.871283333,2.008,0.136716667,207003.8821,1038838.009,0,11,0.084734646,1.637979233,2.275958466,130.0493774,130.0495911,DETECTED,130.0494 m/z @1.90 [global_positive_Batch1_A1.mzXML],130.0494156,1.902583333,1.874533333,1.9996,0.125066667,182679.7704,823916.2306,0,10,0.080854188,2.229352347,3.458704694,130.0491791,130.0496521,ESTIMATED,130.0494 m/z @2.15 [global_positive_Batch2_QC10.mzXML],130.0494061,2.153083333,1.873,3.488366667,1.615366667,109618.0156,5613111.809,0,113,1.221851124,2.883725082,4.767450164,130.0491638,130.0495911,ESTIMATED,130.0493 m/z @1.88 [global_positive_Batch2_QC11.mzXML],130.0493164,1.876433333,1.86265,1.93195,0.0693,116901.9688,417559.7522,0,6,0.060419114,2.513905683,4.027811366,130.0492401,130.0493774 +390,130.049422,1.941913889,nan,,,,3,ESTIMATED,130.0495 m/z @1.89 [global_positive_Batch1_C32.mzXML],130.049471,1.890316667,1.86265,2.055366667,0.192716667,222420.3594,1395548.26,0,15,0.104614822,3.482831325,5.965662651,130.049408,130.0495453,DETECTED,130.0495 m/z @1.92 [global_positive_Batch1_C31.mzXML],130.049469,1.91605,1.8747,2.067983333,0.193283333,192766.3714,1121608.797,0,15,0.072037032,2.337162435,3.674324869,130.0493927,130.0495453,DETECTED,130.0495 m/z @1.91 [global_positive_Batch1_A2.mzXML],130.0494537,1.913016667,1.871283333,2.008,0.136716667,207003.8821,1038838.009,0,11,0.084734646,1.637979233,2.275958466,130.0493774,130.0495911,DETECTED,130.0494 m/z @1.90 [global_positive_Batch1_A1.mzXML],130.0494156,1.902583333,1.874533333,1.9996,0.125066667,182679.7704,823916.2306,0,10,0.080854188,2.229352347,3.458704694,130.0491791,130.0496521,ESTIMATED,130.0494 m/z @2.15 [global_positive_Batch2_QC10.mzXML],130.0494061,2.153083333,1.873,3.488366667,1.615366667,109618.0156,5613111.809,0,113,1.221851124,2.883725082,4.767450164,130.0491638,130.0495911,ESTIMATED,130.0493 m/z @1.88 [global_positive_Batch2_QC11.mzXML],130.0493164,1.876433333,1.86265,1.93195,0.0693,116901.9688,417559.7522,0,6,0.060419114,2.513905683,4.027811366,130.0492401,130.0493774 391,221.0805814,10.20313667,nan,,,,1,ESTIMATED,221.0811 m/z @10.21 [global_positive_Batch1_C32.mzXML],221.0810801,10.20928333,10.13123333,10.35741667,0.226183333,16449.10156,82906.69987,0,15,0.072977828,1.255592739,1.766521122,221.0803528,221.0818176,DETECTED,221.0806 m/z @10.18 [global_positive_Batch1_C31.mzXML],221.0805817,10.17913333,10.13326667,10.39946667,0.2662,185696.5661,1040170.395,0,18,0.085524546,1.987080341,2.651540072,221.0801392,221.0806885,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,221.0807 m/z @10.19 [global_positive_Batch1_A1.mzXML],221.0806834,10.19075,10.15825,10.238,0.07975,1393.136108,4326.354078,0,6,0.09952892,1.226923077,1.453846154,221.0795135,221.0812073,ESTIMATED,221.0803 m/z @10.22 [global_positive_Batch2_QC10.mzXML],221.0802975,10.21918333,10.17116667,10.4203,0.249133333,16010.54102,137472.3419,0,16,0.173056674,2.594238112,4.188476224,221.079895,221.0807343,ESTIMATED,221.0803 m/z @10.22 [global_positive_Batch2_QC11.mzXML],221.0802645,10.21733333,10.20126667,10.41771667,0.21645,18767.12305,128512.7201,0,14,0.117184021,6.735995851,12.4719917,221.0798492,221.0805817 392,187.0570407,1.9781,nan,,,,3,ESTIMATED,187.0572 m/z @1.97 [global_positive_Batch1_C32.mzXML],187.0571774,1.97285,1.931666667,2.410716667,0.47905,380113.5313,2237282.58,0,36,0.056365298,5.399486706,7.02024772,187.0569814,187.0573578,DETECTED,187.0572 m/z @1.98 [global_positive_Batch1_C31.mzXML],187.0571899,1.9849,1.956933333,2.1238,0.166866667,171083.3253,650893.9818,0,13,0.053548669,2.983313468,5.231907833,187.0570221,187.0572815,ESTIMATED,187.0571 m/z @1.99 [global_positive_Batch1_A2.mzXML],187.0571238,1.994733333,1.9403,2.075583333,0.135283333,64989.75391,347718.954,0,11,0.085653078,1.242651562,1.958782687,187.0569611,187.0573578,ESTIMATED,187.0570 m/z @2.00 [global_positive_Batch1_A1.mzXML],187.0569987,1.9996,1.9582,2.012983333,0.054783333,63179.80859,133380.3363,0,5,0.245327495,0.661634461,0.323268921,187.0569,187.0572052,DETECTED,187.0569 m/z @1.96 [global_positive_Batch2_QC10.mzXML],187.0568695,1.95705,1.91505,2.418716667,0.503666667,447253.3594,2483344.202,0,37,0.046998764,4.181821392,7.039441701,187.0566864,187.0572662,DETECTED,187.0569 m/z @1.96 [global_positive_Batch2_QC11.mzXML],187.0568848,1.959466667,1.93195,2.3659,0.43395,405169.5087,2315109.419,0,32,0.052088203,6.391359107,9.362148227,187.056778,187.0571747 393,102.046213,8.004756667,nan,,,,3,ESTIMATED,102.0463 m/z @8.05 [global_positive_Batch1_C32.mzXML],102.0462619,8.04605,7.984016667,8.320983333,0.336966667,144089.3906,1249798.375,0,22,0.169400434,2.016052774,2.609012995,102.0461502,102.0463638,DETECTED,102.0463 m/z @8.03 [global_positive_Batch1_C31.mzXML],102.0462608,8.025933333,7.7369,8.3764,0.6395,164548.5871,1902806.431,0,40,0.175586641,0.803203693,0.496851334,102.0461426,102.0463562,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,102.0463 m/z @7.97 [global_positive_Batch1_A1.mzXML],102.0463028,7.972883333,7.92035,7.990183333,0.069833333,629.414978,1767.19916,0,5,0.059395706,0.66465736,0.329314721,102.0461502,102.0464096,DETECTED,102.0462 m/z @7.96 [global_positive_Batch2_QC10.mzXML],102.0461502,7.963683333,7.736183333,8.4284,0.692216667,130238.9025,2069978.139,0,43,0.258727469,1.338717638,1.5385296,102.0460434,102.0462189,DETECTED,102.0461 m/z @8.02 [global_positive_Batch2_QC11.mzXML],102.0460892,8.015233333,7.7902,8.481333333,0.691133333,145194.3,2129642.914,0,43,0.230110677,1.291183905,1.421758702,102.0460205,102.0461655 @@ -408,7 +408,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 446,120.0804768,8.233816667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,120.0805 m/z @8.20 [global_positive_Batch1_A2.mzXML],120.080513,8.199983333,7.96285,8.764066667,0.801216667,4460671.143,46458178.4,1,50,0.176927114,0.875943333,0.59624446,120.0803375,120.0807266,ESTIMATED,120.0804 m/z @8.27 [global_positive_Batch1_A1.mzXML],120.0804405,8.26765,8.160533333,8.26765,0.107116667,2829857,14956091.73,0,8,0.102823447,0.5,,120.080368,120.0804977,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 447,146.0598373,8.939366667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,146.0598 m/z @8.94 [global_positive_Batch1_A2.mzXML],146.0598373,8.939366667,8.8485,9.2729,0.4244,3453839.286,19016585.93,1,28,0.084587582,1.154632577,1.170348776,146.059494,146.0599823,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 448,316.3198776,11.38703333,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,316.3198 m/z @11.39 [global_positive_Batch1_A2.mzXML],316.3198395,11.39053333,11.21901667,11.8199,0.600883333,3317595.471,28155831.86,1,42,0.136489342,1.062042816,1.140489806,316.3192139,316.3209229,DETECTED,316.3199 m/z @11.38 [global_positive_Batch1_A1.mzXML],316.3199158,11.38353333,11.22805,11.6938,0.46575,1507830.411,12582066.33,1,33,0.136132091,1.097744519,1.23535323,316.3183899,316.3204041,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -449,144.0806122,8.939366667,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0806 m/z @8.94 [global_positive_Batch1_A2.mzXML],144.0806122,8.939366667,8.8485,9.55335,0.70485,3084454.3,17207982.37,1,45,0.085385285,1.153835827,1.174099189,144.0802612,144.0807037,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 +449,144.0806122,8.939366667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0806 m/z @8.94 [global_positive_Batch1_A2.mzXML],144.0806122,8.939366667,8.8485,9.55335,0.70485,3084454.3,17207982.37,1,45,0.085385285,1.153835827,1.174099189,144.0802612,144.0807037,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 450,337.0605464,2.144458333,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,337.0605 m/z @2.03 [global_positive_Batch1_A2.mzXML],337.0605011,2.034883333,1.994733333,2.726983333,0.73225,2736253.63,58010626.11,1,54,0.343610149,10.52788258,16.42846049,337.0603333,337.0614624,DETECTED,337.0606 m/z @2.05 [global_positive_Batch1_A1.mzXML],337.0606079,2.053066667,2.012983333,2.76475,0.751766667,2678745.018,54318930.02,1,55,0.319539516,11.34376201,15.9630428,337.0602417,337.061615,ESTIMATED,337.0606 m/z @2.25 [global_positive_Batch2_QC10.mzXML],337.0605664,2.250083333,1.998566667,2.687733333,0.689166667,1624120.625,28772786.31,0,50,0.315607801,1.108508462,0.980593068,337.0599365,337.0612183,ESTIMATED,337.0605 m/z @2.24 [global_positive_Batch2_QC11.mzXML],337.06051,2.2398,2.001,2.664233333,0.663233333,1551580.875,28991579.35,0,48,0.307803479,1.161212702,1.118932748,337.0600891,337.0610657 451,203.0520207,2.045173333,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,203.0522 m/z @2.01 [global_positive_Batch1_C31.mzXML],203.0521856,2.01255,1.9987,3.94285,1.94415,3281163.25,56886025.54,0,130,0.110946378,42.94856579,60.88119548,203.0518341,203.0524292,DETECTED,203.0519 m/z @2.05 [global_positive_Batch1_A2.mzXML],203.0519104,2.04835,2.008,2.683383333,0.675383333,2687004.025,45067308.65,1,50,0.161933923,8.369062371,15.73812474,203.0517731,203.0521851,ESTIMATED,203.0523 m/z @2.07 [global_positive_Batch1_A1.mzXML],203.0522765,2.066533333,1.9996,4.888216667,2.888616667,1939636.75,44175798.9,0,183,0.200210639,8.902748238,14.00984297,203.0517883,203.0525513,ESTIMATED,203.0519 m/z @2.07 [global_positive_Batch2_QC10.mzXML],203.0518809,2.069383333,1.998566667,2.801483333,0.802916667,4289094,60474756.28,0,58,1.180398144,2.967684392,4.066060322,203.0514832,203.0522156,ESTIMATED,203.0518 m/z @2.03 [global_positive_Batch2_QC11.mzXML],203.0518499,2.02905,2.001,2.735083333,0.734083333,4263769,60332284.33,0,53,0.288319432,7.572214079,13.53278032,203.0515442,203.0521545 452,520.3382051,12.2397875,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,520.3383 m/z @12.24 [global_positive_Batch1_A2.mzXML],520.3383179,12.23703333,12.08841667,12.68101667,0.5926,2554874.018,18734554.59,1,42,0.114107747,1.146625392,1.363553537,520.3374023,520.3406372,DETECTED,520.3384 m/z @12.26 [global_positive_Batch1_A1.mzXML],520.3384094,12.2576,12.10885,12.61801667,0.509166667,1427014.989,10867213.33,1,36,0.116300786,1.137609973,1.232072295,520.3379517,520.3398438,ESTIMATED,520.3380 m/z @12.25 [global_positive_Batch2_QC10.mzXML],520.3380076,12.2467,12.19913333,12.74475,0.545616667,503622.1563,3085671.906,0,36,0.10410215,2.230300286,2.99946422,520.3372803,520.3391724,ESTIMATED,520.3381 m/z @12.22 [global_positive_Batch2_QC11.mzXML],520.3380854,12.21781667,12.20201667,12.50911667,0.3071,447566.6563,2411080.615,0,21,0.065207702,6.259965691,9.78130212,520.3373413,520.3391113 @@ -463,7 +463,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 502,291.9344955,1.973588889,nan,,,,2,ESTIMATED,291.9349 m/z @1.96 [global_positive_Batch1_C32.mzXML],291.9348842,1.959083333,1.945383333,2.410716667,0.465333333,54484.75391,549544.8547,0,35,0.04597649,16.98296837,9.189316381,291.9345398,291.9351196,ESTIMATED,291.9348 m/z @1.98 [global_positive_Batch1_C31.mzXML],291.9347534,1.9849,1.9432,2.109966667,0.166766667,50388.44531,201918.1336,0,13,0.048198851,1.99960032,2.843683571,291.9343872,291.9350891,DETECTED,291.9347 m/z @1.98 [global_positive_Batch1_A2.mzXML],291.9347229,1.981433333,1.913016667,2.237166667,0.32415,263995.1518,1115799.255,0,25,0.045002332,1.322190024,2.534917021,291.9344177,291.9352112,DETECTED,291.9346 m/z @2.00 [global_positive_Batch1_A1.mzXML],291.9345703,1.9996,1.9582,2.134316667,0.176116667,275890.1246,961411.376,0,14,0.046612944,3.990743845,1.800667624,291.9342957,291.9349976,ESTIMATED,291.9339 m/z @1.96 [global_positive_Batch2_QC10.mzXML],291.933936,1.95705,1.943066667,2.026683333,0.083616667,10036.24023,24023.93174,0,7,0.02934609,2.989868892,4.979737783,291.9332275,291.9346466,ESTIMATED,291.9341 m/z @1.96 [global_positive_Batch2_QC11.mzXML],291.934106,1.959466667,1.945733333,2.02905,0.083316667,15204.86035,33472.46617,0,7,0.031347806,3.033373786,5.412942436,291.9336548,291.9346466 503,293.0712226,2.010775,nan,,,,1,ESTIMATED,293.0720 m/z @1.96 [global_positive_Batch1_C32.mzXML],293.071991,1.959083333,1.945383333,1.97285,0.027466667,51177.91797,57979.73707,0,3,0.027466667,1.00243309,1.00486618,293.0709229,293.073822,ESTIMATED,293.0699 m/z @2.00 [global_positive_Batch1_C31.mzXML],293.0698547,1.9987,1.956933333,2.01255,0.055616667,35405.67969,74378.66733,0,5,0.233983393,0.665802075,0.33160415,293.0679626,293.0709229,DETECTED,293.0709 m/z @1.99 [global_positive_Batch1_A2.mzXML],293.0709229,1.994733333,1.913016667,2.021466667,0.10845,263007.325,758055.7854,0,9,0.046211196,0.676705586,0.514694676,293.0705872,293.0713196,ESTIMATED,293.0701 m/z @2.00 [global_positive_Batch1_A1.mzXML],293.070112,1.9996,1.9582,2.039733333,0.081533333,505182.3125,790419.4351,0,7,0.020143553,0.984702093,1.248467928,293.0682373,293.0710754,ESTIMATED,293.0718 m/z @2.04 [global_positive_Batch2_QC10.mzXML],293.0717875,2.04115,2.026683333,2.055083333,0.0284,4789.59375,4080.733875,0,3,0.0284,0.98156682,0.963133641,293.0709229,293.0735168,ESTIMATED,293.0727 m/z @2.07 [global_positive_Batch2_QC11.mzXML],293.0726674,2.071383333,2.01495,2.0853,0.07035,5384.756348,16006.68845,0,6,0.060236254,0.623301831,0.246603662,293.0709229,293.0739136 504,294.2659671,1.973588889,nan,,,,2,ESTIMATED,294.2663 m/z @1.96 [global_positive_Batch1_C32.mzXML],294.2662544,1.959083333,1.945383333,3.575866667,1.630483333,54893.625,917153.161,0,112,0.045454995,41.56050158,62.67564894,294.2657166,294.2669373,ESTIMATED,294.2662 m/z @1.98 [global_positive_Batch1_C31.mzXML],294.2662239,1.9849,1.9432,3.711033333,1.767833333,51245.49219,865849.9853,0,120,0.045342136,13.70599232,21.15784953,294.265625,294.2669983,DETECTED,294.2660 m/z @1.98 [global_positive_Batch1_A2.mzXML],294.2659912,1.981433333,1.913016667,2.74135,0.828333333,259333.3368,1455480.53,0,61,0.045367797,3.623340263,3.180753163,294.2657166,294.2666931,DETECTED,294.2660 m/z @2.00 [global_positive_Batch1_A1.mzXML],294.2660065,1.9996,1.9582,2.77945,0.82125,273390.4563,1378297.574,0,60,0.046297614,4.868360854,1.784235529,294.265686,294.2670593,ESTIMATED,294.2655 m/z @1.96 [global_positive_Batch2_QC10.mzXML],294.2655048,1.95705,1.943066667,1.98465,0.041583333,14400.31055,20898.31232,0,4,0.027087878,1.486889154,1.973778308,294.2650146,294.2659988,ESTIMATED,294.2658 m/z @1.96 [global_positive_Batch2_QC11.mzXML],294.2658218,1.959466667,1.945733333,2.001,0.055266667,15083.58887,29023.09013,0,5,0.034204748,2.012135922,3.024271845,294.265625,294.2659988 -505,223.0961133,11.21287083,Monobutyl phthalate (mBP),Monobutyl phthalate (mBP),ID: ;Name: Monobutyl phthalate (mBP);Molecular formula: C12H14O4;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,223.0960 m/z @11.23 [global_positive_Batch1_A2.mzXML],223.0959625,11.23308333,11.0766,11.4197,0.3431,257983.3335,1763667.386,0,25,0.087739581,1.486485098,1.295332255,223.0952301,223.0974579,DETECTED,223.0961 m/z @11.24 [global_positive_Batch1_A1.mzXML],223.0960541,11.2418,11.19973333,11.64893333,0.4492,2804540.864,18375467.13,1,32,0.093078599,2.647415255,3.925684312,223.0953369,223.0975494,ESTIMATED,223.0962 m/z @11.19 [global_positive_Batch2_QC10.mzXML],223.0962478,11.18886667,11.18886667,11.5162,0.327333333,208031.7969,1988028.851,0,23,0.177023601,,,223.0955353,223.0978241,ESTIMATED,223.0962 m/z @11.19 [global_positive_Batch2_QC11.mzXML],223.096189,11.18773333,11.18773333,11.54595,0.358216667,232148.3281,2208789.062,0,25,0.168814447,,,223.0953522,223.098114 +505,223.0961133,11.21287083,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,223.0960 m/z @11.23 [global_positive_Batch1_A2.mzXML],223.0959625,11.23308333,11.0766,11.4197,0.3431,257983.3335,1763667.386,0,25,0.087739581,1.486485098,1.295332255,223.0952301,223.0974579,DETECTED,223.0961 m/z @11.24 [global_positive_Batch1_A1.mzXML],223.0960541,11.2418,11.19973333,11.64893333,0.4492,2804540.864,18375467.13,1,32,0.093078599,2.647415255,3.925684312,223.0953369,223.0975494,ESTIMATED,223.0962 m/z @11.19 [global_positive_Batch2_QC10.mzXML],223.0962478,11.18886667,11.18886667,11.5162,0.327333333,208031.7969,1988028.851,0,23,0.177023601,,,223.0955353,223.0978241,ESTIMATED,223.0962 m/z @11.19 [global_positive_Batch2_QC11.mzXML],223.096189,11.18773333,11.18773333,11.54595,0.358216667,232148.3281,2208789.062,0,25,0.168814447,,,223.0953522,223.098114 506,246.169528,8.9671125,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,246.1697 m/z @8.98 [global_positive_Batch1_A2.mzXML],246.1697235,8.982183333,8.865416667,9.074683333,0.209266667,246484.2313,1520903.555,0,15,0.081114422,0.896089067,0.792178133,246.1694336,246.1699371,ESTIMATED,246.1698 m/z @9.01 [global_positive_Batch1_A1.mzXML],246.1697667,9.0059,8.94615,9.020016667,0.073866667,94314.38281,347053.4857,0,6,0.067019983,0.618131102,0.236262204,246.1695862,246.1699524,ESTIMATED,246.1693 m/z @8.94 [global_positive_Batch2_QC10.mzXML],246.1693058,8.9444,8.9444,10.45221667,1.507816667,48935.81641,2109772.432,0,91,1.07967947,,,246.1687469,246.1695404,ESTIMATED,246.1693 m/z @8.94 [global_positive_Batch2_QC11.mzXML],246.1693159,8.935966667,8.935966667,10.36743333,1.431466667,67216.52344,2046178.314,0,87,0.087546702,,,246.1688995,246.1696625 507,176.9701636,1.598586111,nan,,,,2,ESTIMATED,176.9704 m/z @1.58 [global_positive_Batch1_C32.mzXML],176.9703565,1.584883333,1.570166667,1.65905,0.088883333,73682.65625,267398.2534,0,7,0.161222896,3.0198188,5.039637599,176.9702759,176.9704437,ESTIMATED,176.9703 m/z @1.58 [global_positive_Batch1_C31.mzXML],176.970336,1.581483333,1.551933333,1.77385,0.221916667,67825.69531,529165.9674,0,16,0.11093754,3.754935138,6.390368816,176.970047,176.9705658,DETECTED,176.9702 m/z @1.61 [global_positive_Batch1_A2.mzXML],176.9701691,1.608716667,1.501016667,1.857583333,0.356566667,244530.6286,1999113.782,0,25,0.130266904,1.351986579,1.627381629,176.9699249,176.9707642,DETECTED,176.9702 m/z @1.60 [global_positive_Batch1_A1.mzXML],176.9701843,1.595066667,1.503366667,1.874533333,0.371166667,257901.0545,2275529.6,0,26,0.145044605,1.52148067,1.760179094,176.969696,176.9705811,ESTIMATED,176.9700 m/z @1.58 [global_positive_Batch2_QC10.mzXML],176.9699665,1.579216667,1.56425,1.714633333,0.150383333,33013.81641,188800.3386,0,11,0.118531885,5.023942094,9.047884187,176.9696808,176.9701691,ESTIMATED,176.9700 m/z @1.64 [global_positive_Batch2_QC11.mzXML],176.9699694,1.64215,1.566916667,1.731733333,0.164816667,27356.21484,179754.435,0,12,0.101382956,1.09536996,1.19073992,176.9695587,176.9701996 508,758.5680811,11.89165667,nan,,,,1,ESTIMATED,758.5682 m/z @11.96 [global_positive_Batch1_C32.mzXML],758.5681732,11.96375,11.8403,13.04081667,1.200516667,267694.6563,10863529,0,79,0.702828784,4.86235993,7.446494538,758.5669556,758.5692139,ESTIMATED,758.5683 m/z @11.92 [global_positive_Batch1_C31.mzXML],758.5683286,11.9234,11.83135,13.35683333,1.525483333,171939.4219,6866808.09,0,101,0.614146964,8.019310429,13.52809647,758.5667725,758.5698853,DETECTED,758.5682 m/z @11.88 [global_positive_Batch1_A2.mzXML],758.5682373,11.87855,11.30433333,12.19325,0.888916667,243156.0879,7747242.739,0,61,0.502733146,0.774025484,0.548050968,758.5673218,758.5692749,ESTIMATED,758.5678 m/z @11.84 [global_positive_Batch1_A1.mzXML],758.5678176,11.84093333,11.84093333,12.66201667,0.821083333,298950.8438,4671786.193,0,57,0.199552517,,,758.5663452,758.5688477,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,758.5678 m/z @11.85 [global_positive_Batch2_QC11.mzXML],758.5678487,11.85165,11.83535,12.95,1.11465,220103.875,4378937.229,0,71,0.281351476,33.23423669,39.25277451,758.5667725,758.5687256 @@ -576,7 +576,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 625,75.94759888,1.9846,nan,,,,1,ESTIMATED,75.9476 m/z @1.96 [global_positive_Batch1_C32.mzXML],75.94762972,1.959083333,1.931666667,2.04145,0.109783333,34021.26953,97548.84204,0,9,0.043055551,2.00212766,2.835305546,75.94756699,75.94769287,ESTIMATED,75.9476 m/z @1.98 [global_positive_Batch1_C31.mzXML],75.94761801,1.9849,1.9432,2.040116667,0.096916667,24822.23242,62490.89457,0,8,0.050600129,1.162070344,1.451634985,75.94747162,75.94775391,DETECTED,75.9476 m/z @1.98 [global_positive_Batch1_A2.mzXML],75.94756699,1.981433333,1.9403,2.089233333,0.148933333,93631.10709,426394.916,0,12,0.071975026,1.810372771,3.047416962,75.94749451,75.94773102,ESTIMATED,75.9476 m/z @2.01 [global_positive_Batch1_A1.mzXML],75.94758081,2.012983333,1.9582,2.489233333,0.531033333,93970.77344,615051.1497,0,40,0.049854671,4.073555764,5.11437242,75.94747925,75.94766235,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 626,482.3228664,12.21686333,nan,,,,1,ESTIMATED,482.3229 m/z @12.23 [global_positive_Batch1_C32.mzXML],482.3229453,12.23181667,12.20101667,12.35413333,0.153116667,15972.10449,83890.77488,0,11,0.132050171,2.485660173,3.571284124,482.3221436,482.3232422,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,482.3229 m/z @12.22 [global_positive_Batch1_A2.mzXML],482.3229065,12.22256667,12.08841667,12.38043333,0.292016667,89638.23259,680406.3669,0,21,0.120215771,1.340817937,2.088198479,482.3224487,482.3240967,ESTIMATED,482.3230 m/z @12.23 [global_positive_Batch1_A1.mzXML],482.323016,12.22846667,12.18406667,12.41718333,0.233116667,67954.66406,452316.5717,0,17,0.102093039,2.374649445,3.941814667,482.3223877,482.3245544,ESTIMATED,482.3226 m/z @12.18 [global_positive_Batch2_QC10.mzXML],482.3225606,12.18365,12.18365,12.39791667,0.214266667,16960.46875,90936.02537,0,15,0.090247265,,,482.322113,482.3232422,ESTIMATED,482.3229 m/z @12.22 [global_positive_Batch2_QC11.mzXML],482.3229037,12.21781667,12.20201667,12.35548333,0.153466667,12506.61035,60018.48914,0,11,0.061051955,4.856540084,8.160481132,482.3222961,482.3237305 627,315.1114209,1.987266667,nan,,,,1,ESTIMATED,315.1114 m/z @1.99 [global_positive_Batch1_C32.mzXML],315.1114197,1.986333333,1.959083333,2.0276,0.068516667,35977.05859,75333.99737,0,6,0.227533867,1.257186544,1.103880531,315.1107788,315.1116333,ESTIMATED,315.1115 m/z @1.98 [global_positive_Batch1_C31.mzXML],315.1114655,1.9849,1.956933333,1.9987,0.041766667,38650.23438,53787.93611,0,4,0.034863754,0.746722288,0.493444577,315.1110535,315.1116638,DETECTED,315.1116 m/z @1.99 [global_positive_Batch1_A2.mzXML],315.1115723,1.994733333,1.913016667,2.061983333,0.148966667,84226.73415,422756.5337,0,12,0.081540109,0.911482766,0.822965531,315.1112366,315.1120911,ESTIMATED,315.1114 m/z @2.00 [global_positive_Batch1_A1.mzXML],315.1114014,1.9996,1.9582,2.012983333,0.054783333,64950.62891,155172.376,0,5,0.054713673,0.661634461,0.323268921,315.1105957,315.11203,ESTIMATED,315.1113 m/z @2.00 [global_positive_Batch2_QC10.mzXML],315.1113383,1.998566667,1.98465,2.012533333,0.027883333,4247.523438,3553.053355,0,3,0.027883333,1.001796407,1.003592814,315.1108704,315.1115723,ESTIMATED,315.1113 m/z @1.96 [global_positive_Batch2_QC11.mzXML],315.1113281,1.959466667,1.945733333,1.9868,0.041066667,20022.09375,27406.3712,0,4,0.034345517,1.495145631,1.990291262,315.1110229,315.1115723 -628,414.2992429,11.32631389,Glycodeoxycholic acid (GDCA),Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA),ID: ;Name: Glycodeoxycholic acid (GDCA);Molecular formula: C26H43NO5;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,2,ESTIMATED,414.2993 m/z @11.30 [global_positive_Batch1_C32.mzXML],414.2993042,11.2992,11.28468333,11.41845,0.133766667,17141.57617,98789.05211,0,10,0.120998269,4.607347876,8.214695752,414.2990112,414.2998047,ESTIMATED,414.2992 m/z @11.41 [global_positive_Batch1_C31.mzXML],414.2991501,11.40693333,11.31735,11.60353333,0.286183333,31789.67188,280010.486,0,20,0.125372861,1.702750872,1.840392685,414.2983398,414.2998352,DETECTED,414.2994 m/z @11.32 [global_positive_Batch1_A2.mzXML],414.299408,11.31861667,11.16195,11.59651667,0.434566667,70002.82433,735552.9469,0,31,0.176071618,2.29393077,2.895674107,414.2984314,414.2999878,DETECTED,414.2994 m/z @11.31 [global_positive_Batch1_A1.mzXML],414.299408,11.31158333,11.18545,11.61921667,0.433766667,75551.45134,1004140.822,0,31,0.312766779,1.719476744,2.400820176,414.2983398,414.3004456,ESTIMATED,414.2990 m/z @11.32 [global_positive_Batch2_QC10.mzXML],414.2990401,11.31865,11.27488333,11.5475,0.272616667,29947.82617,284367.2141,0,19,0.14401517,3.114432597,5.228865194,414.2988281,414.299469,ESTIMATED,414.2991 m/z @11.30 [global_positive_Batch2_QC11.mzXML],414.2991469,11.3029,11.2735,11.39138333,0.117883333,28165.52148,166273.7687,0,9,0.128813604,2.004818594,3.009637188,414.2988586,414.2994385 +628,414.2992429,11.32631389,nan,,,,2,ESTIMATED,414.2993 m/z @11.30 [global_positive_Batch1_C32.mzXML],414.2993042,11.2992,11.28468333,11.41845,0.133766667,17141.57617,98789.05211,0,10,0.120998269,4.607347876,8.214695752,414.2990112,414.2998047,ESTIMATED,414.2992 m/z @11.41 [global_positive_Batch1_C31.mzXML],414.2991501,11.40693333,11.31735,11.60353333,0.286183333,31789.67188,280010.486,0,20,0.125372861,1.702750872,1.840392685,414.2983398,414.2998352,DETECTED,414.2994 m/z @11.32 [global_positive_Batch1_A2.mzXML],414.299408,11.31861667,11.16195,11.59651667,0.434566667,70002.82433,735552.9469,0,31,0.176071618,2.29393077,2.895674107,414.2984314,414.2999878,DETECTED,414.2994 m/z @11.31 [global_positive_Batch1_A1.mzXML],414.299408,11.31158333,11.18545,11.61921667,0.433766667,75551.45134,1004140.822,0,31,0.312766779,1.719476744,2.400820176,414.2983398,414.3004456,ESTIMATED,414.2990 m/z @11.32 [global_positive_Batch2_QC10.mzXML],414.2990401,11.31865,11.27488333,11.5475,0.272616667,29947.82617,284367.2141,0,19,0.14401517,3.114432597,5.228865194,414.2988281,414.299469,ESTIMATED,414.2991 m/z @11.30 [global_positive_Batch2_QC11.mzXML],414.2991469,11.3029,11.2735,11.39138333,0.117883333,28165.52148,166273.7687,0,9,0.128813604,2.004818594,3.009637188,414.2988586,414.2994385 629,312.0282518,12.81385278,nan,,,,1,ESTIMATED,312.0286 m/z @12.80 [global_positive_Batch1_C32.mzXML],312.0285721,12.79635,12.75035,12.85815,0.1078,7287.156738,33224.6625,0,8,0.105519285,1.17173913,1.343478261,312.0281372,312.0291443,ESTIMATED,312.0283 m/z @12.82 [global_positive_Batch1_C31.mzXML],312.0283356,12.81935,12.75843333,12.83471667,0.076283333,6946.082031,26931.66018,0,6,0.573968646,0.626128591,0.252257182,312.0281372,312.028656,DETECTED,312.0281 m/z @12.80 [global_positive_Batch1_A2.mzXML],312.0281372,12.79911667,12.72556667,12.97293333,0.247366667,61052.2731,575626.7228,0,18,0.154539114,1.681622479,2.363244958,312.0278015,312.0282593,ESTIMATED,312.0283 m/z @12.84 [global_positive_Batch1_A1.mzXML],312.0282527,12.839,12.75128333,12.94073333,0.18945,16364.18848,121659.8141,0,14,0.117087835,1.079897397,1.159794794,312.0272827,312.0292969,ESTIMATED,312.0282 m/z @12.79 [global_positive_Batch2_QC10.mzXML],312.0281799,12.79023333,12.77468333,12.83751667,0.062833333,1274.725952,3360.970135,0,5,0.042124376,2.020364416,3.040728832,312.0275269,312.0286865,ESTIMATED,312.0280 m/z @12.84 [global_positive_Batch2_QC11.mzXML],312.0280334,12.83906667,12.79316667,12.8544,0.061233333,1295.231812,3379.611179,0,5,0.086160606,0.667029775,0.33405955,312.0276489,312.0285034 631,121.0716082,2.042477778,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,121.0716 m/z @2.01 [global_positive_Batch1_C31.mzXML],121.0716206,2.01255,1.9987,2.524416667,0.525716667,306697,2298852.377,0,39,0.092346922,12.52471228,17.73540137,121.0715256,121.0717545,DETECTED,121.0716 m/z @2.05 [global_positive_Batch1_A2.mzXML],121.0715981,2.04835,1.981433333,2.210183333,0.22875,58261.28806,407159.9771,0,18,0.09579074,1.709215442,2.598017249,121.0715103,121.0717621,ESTIMATED,121.0716 m/z @2.07 [global_positive_Batch1_A1.mzXML],121.0716058,2.066533333,2.012983333,2.30835,0.295366667,102129.5391,769798.7818,0,23,0.108868462,2.757858699,3.956306974,121.0715256,121.0717392,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 632,209.1167068,11.42238056,nan,,,,3,ESTIMATED,209.1170 m/z @11.40 [global_positive_Batch1_C32.mzXML],209.1169913,11.40353333,11.38861667,11.47785,0.089233333,25842.35352,107381.605,0,7,0.287929586,2.991061453,4.982122905,209.1169128,209.1170502,ESTIMATED,209.1168 m/z @11.41 [global_positive_Batch1_C31.mzXML],209.1168442,11.40693333,11.39185,11.4669,0.07505,23141.32227,85102.7673,0,6,0.077462889,2.487845304,3.975690608,209.1167603,209.1169586,DETECTED,209.1167 m/z @11.41 [global_positive_Batch1_A2.mzXML],209.1166763,11.40515,11.11945,11.5376,0.41815,57201.99213,640289.938,0,30,0.248031655,0.73179909,0.112470195,209.1159058,209.1170654,ESTIMATED,209.1168 m/z @11.41 [global_positive_Batch1_A1.mzXML],209.1168493,11.41266667,11.39825,11.56033333,0.162083333,66710.05469,350490.9378,0,12,0.057359575,5.621387283,10.24277457,209.1165771,209.1171112,DETECTED,209.1165 m/z @11.45 [global_positive_Batch2_QC10.mzXML],209.1164703,11.4538,11.0624,11.77138333,0.708983333,185779.5905,2219853.507,0,48,0.122754299,2.737236955,1.230499645,209.1156311,209.1170654,DETECTED,209.1164 m/z @11.45 [global_positive_Batch2_QC11.mzXML],209.1164093,11.4522,11.06131667,11.76971667,0.7084,169638.4346,2252949.999,0,48,0.154120053,2.969489887,2.944575238,209.1158295,209.1171112 @@ -591,7 +591,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 641,118.0649414,9.020016667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,118.0649 m/z @9.02 [global_positive_Batch1_A1.mzXML],118.0649414,9.020016667,8.928933333,9.334133333,0.4052,5697413.014,30183872.73,1,27,0.081623037,1.180878322,1.2565323,118.0646973,118.0650558,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 642,120.0805637,8.291716667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,120.0806 m/z @8.27 [global_positive_Batch1_C31.mzXML],120.0806105,8.271316667,8.271316667,8.80465,0.533333333,100289.8047,1110964.617,0,32,0.173994606,,,120.0804443,120.0806808,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,120.0805 m/z @8.31 [global_positive_Batch1_A1.mzXML],120.0805168,8.312116667,8.076816667,8.97695,0.900133333,4099388.779,42315763.51,1,56,0.175055989,0.833402926,0.559306175,120.0802383,120.0807114,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 643,146.0598145,9.020016667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,146.0598 m/z @9.02 [global_positive_Batch1_A1.mzXML],146.0598145,9.020016667,8.928933333,9.301366667,0.372433333,4093920.579,22100450.01,1,25,0.083237396,1.181443376,1.259099927,146.0595703,146.0599518,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 -644,144.0805511,9.020016667,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0806 m/z @9.02 [global_positive_Batch1_A1.mzXML],144.0805511,9.020016667,8.928933333,9.366083333,0.43715,3623798.593,19744737.66,1,29,0.083994154,1.182448179,1.252090692,144.0803528,144.0806885,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 +644,144.0805511,9.020016667,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,144.0806 m/z @9.02 [global_positive_Batch1_A1.mzXML],144.0805511,9.020016667,8.928933333,9.366083333,0.43715,3623798.593,19744737.66,1,29,0.083994154,1.182448179,1.252090692,144.0803528,144.0806885,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 645,239.0907974,10.3163,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,239.0908 m/z @10.32 [global_positive_Batch1_A1.mzXML],239.0907974,10.3163,10.26958333,10.6373,0.367716667,3149935.3,17544949.6,1,24,0.089326568,1.838665888,2.318104363,239.0897675,239.0910492,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 646,341.3038553,13.52281111,nan,,,,1,ESTIMATED,341.3041 m/z @13.49 [global_positive_Batch1_C32.mzXML],341.3040652,13.48901667,13.48901667,13.82793333,0.338916667,159588.4219,2344370.362,0,23,0.273159006,,,341.3038635,341.3044739,ESTIMATED,341.3037 m/z @13.57 [global_positive_Batch1_C31.mzXML],341.3036761,13.57376667,13.49823333,13.58836667,0.090133333,961760.3125,3702445.91,0,7,0.071569265,0.596646072,0.193292145,341.3035278,341.3038635,ESTIMATED,341.3043 m/z @13.51 [global_positive_Batch1_A2.mzXML],341.3042945,13.51278333,13.49805,14.37023333,0.872183333,727493.25,14471334.71,0,58,0.401166873,25.85962925,40.12669845,341.3035278,341.3050232,DETECTED,341.3038 m/z @13.54 [global_positive_Batch1_A1.mzXML],341.3037567,13.5376,13.34753333,14.24965,0.902116667,1610921.293,44469090.25,1,62,0.484709059,2.530572707,3.855806323,341.3033447,341.3049927,ESTIMATED,341.3035 m/z @13.52 [global_positive_Batch2_QC10.mzXML],341.303524,13.51883333,13.50273333,13.55145,0.048716667,2748.677979,5748.324248,0,4,0.089266521,1.512939959,2.025879917,341.3033142,341.3037567,ESTIMATED,341.3038 m/z @13.50 [global_positive_Batch2_QC11.mzXML],341.3038152,13.50486667,13.488,13.57175,0.08375,1743.217163,5603.443608,0,6,0.069070653,2.48270751,3.96541502,341.3029175,341.3044434 647,249.1071205,1.9986375,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,249.1075 m/z @1.98 [global_positive_Batch1_A2.mzXML],249.1074898,1.981433333,1.95395,2.089233333,0.135283333,782143.4375,1928424.501,0,11,0.036804851,2.419911484,1.83441061,249.1069489,249.1076965,DETECTED,249.1075 m/z @2.00 [global_positive_Batch1_A1.mzXML],249.1074982,1.9996,1.9582,2.093416667,0.135216667,1466069.945,4377021.145,0,11,0.046101806,1.254016211,1.209089838,249.1058655,249.1077423,ESTIMATED,249.1069 m/z @2.00 [global_positive_Batch2_QC10.mzXML],249.1068993,1.998566667,1.98465,2.026683333,0.042033333,6449.340332,12177.51576,0,4,0.031342571,1.510179641,2.020359281,249.1063385,249.1074371,ESTIMATED,249.1066 m/z @2.01 [global_positive_Batch2_QC11.mzXML],249.1065948,2.01495,2.001,2.057033333,0.056033333,6285.93457,16307.25602,0,5,0.048911481,2.008363202,3.016726404,249.1061096,249.1075592 @@ -703,7 +703,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 773,146.0596512,10.26854444,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,146.0596 m/z @10.27 [global_positive_Batch1_C31.mzXML],146.0595994,10.26831667,10.26831667,10.42966667,0.16135,16554.49609,103750.4439,0,11,0.08206471,,,146.0591583,146.0598297,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,146.0599 m/z @10.29 [global_positive_Batch1_A1.mzXML],146.0598679,10.28541667,10.15825,10.39435,0.2361,57782.5115,539827.9222,0,16,0.163540958,0.928309305,0.856618611,146.0598145,146.0599518,ESTIMATED,146.0595 m/z @10.25 [global_positive_Batch2_QC10.mzXML],146.0594864,10.2519,10.2357,10.38738333,0.151683333,14902.68066,94465.49034,0,10,0.105296884,4.681584362,8.363168724,146.0593719,146.0596008,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 774,241.1016084,1.927577778,nan,,,,1,ESTIMATED,241.1019 m/z @1.90 [global_positive_Batch1_C32.mzXML],241.1018728,1.904233333,1.904233333,1.97285,0.068616667,56094.11719,170752.412,0,6,0.05012729,,,241.1014252,241.1021118,ESTIMATED,241.1017 m/z @1.94 [global_positive_Batch1_C31.mzXML],241.1016795,1.9432,1.9024,2.137866667,0.235466667,61573.29688,375519.0354,0,18,0.094507709,2.885620915,4.816890868,241.1010742,241.1022949,ESTIMATED,241.1023 m/z @1.93 [global_positive_Batch1_A2.mzXML],241.1023222,1.926716667,1.89935,1.981433333,0.082083333,33950.41797,105228.2119,0,7,0.05089816,1.499695493,1.999390987,241.1017761,241.1025238,DETECTED,241.1023 m/z @1.94 [global_positive_Batch1_A1.mzXML],241.1023178,1.944383333,1.902583333,1.972383333,0.0698,53330.02023,146671.9021,0,6,0.052153715,0.83492823,0.669856459,241.1016541,241.102478,ESTIMATED,241.1008 m/z @1.90 [global_positive_Batch2_QC10.mzXML],241.1007919,1.9012,1.9012,1.97105,0.06985,13967.97266,48078.0971,0,6,0.063189543,,,241.1004181,241.1014557,ESTIMATED,241.1007 m/z @1.95 [global_positive_Batch2_QC11.mzXML],241.100666,1.945733333,1.93195,1.973,0.04105,16103.35156,31697.33102,0,4,0.03795524,1.489117291,1.978234583,241.1003876,241.1008606 776,293.173655,11.54778333,nan,,,,1,ESTIMATED,293.1736 m/z @11.57 [global_positive_Batch1_C32.mzXML],293.173645,11.56846667,11.53841667,11.58335,0.044933333,15572.03125,34023.72725,0,4,0.054947468,0.747642818,0.495285635,293.1734009,293.1738586,ESTIMATED,293.1735 m/z @11.56 [global_positive_Batch1_C31.mzXML],293.1735433,11.55776667,11.52755,11.64993333,0.122383333,13423.60156,61821.56397,0,9,1.452984012,2.025096525,3.05019305,293.1730347,293.1740112,ESTIMATED,293.1737 m/z @11.55 [global_positive_Batch1_A2.mzXML],293.1736776,11.55231667,11.50788333,11.71658333,0.2087,38159.80078,271009.8886,0,15,0.116087417,2.348462116,3.696924231,293.1730042,293.1741333,DETECTED,293.1740 m/z @11.55 [global_positive_Batch1_A1.mzXML],293.1740417,11.54568333,11.32586667,11.76746667,0.4416,45210.97076,466656.579,0,31,0.089019451,1.004473425,1.049126672,293.1731567,293.17453,ESTIMATED,293.1736 m/z @11.50 [global_positive_Batch2_QC10.mzXML],293.1736111,11.50056667,11.50056667,11.62855,0.127983333,6114.384766,35237.42436,0,9,0.123900324,,,293.1734009,293.1740112,ESTIMATED,293.1734 m/z @11.56 [global_positive_Batch2_QC11.mzXML],293.1734111,11.5619,11.53033333,11.7051,0.174766667,5527.251465,37624.75177,0,12,0.264564999,2.768215417,4.536430834,293.1721497,293.1742859 -777,432.3097435,11.32859444,Glycodeoxycholic acid (GDCA),Glycodeoxycholic acid (GDCA);Chenodeoxycholyglycine (GCDCA),ID: ;Name: Glycodeoxycholic acid (GDCA);Molecular formula: C26H43NO5;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,1,ESTIMATED,432.3098 m/z @11.33 [global_positive_Batch1_C32.mzXML],432.3097585,11.32811667,11.28468333,11.35825,0.073566667,8143.948242,23490.01546,0,6,0.048706309,0.846891788,0.693783576,432.3088684,432.3107605,ESTIMATED,432.3097 m/z @11.38 [global_positive_Batch1_C31.mzXML],432.309668,11.37695,11.28803333,11.42191667,0.133883333,15952.27246,92899.93374,0,10,0.220196867,0.752858482,0.505716963,432.3090515,432.3100891,ESTIMATED,432.3100 m/z @11.30 [global_positive_Batch1_A2.mzXML],432.3100098,11.30433333,11.28966667,11.4197,0.130033333,39617.72266,225168.2082,0,10,0.072231461,4.432954545,7.865909091,432.3096619,432.3103638,DETECTED,432.3099 m/z @11.33 [global_positive_Batch1_A1.mzXML],432.3099365,11.32586667,11.26976667,11.61921667,0.34945,39585.25954,499170.4389,0,25,0.213766681,3.114527629,5.153027663,432.3092346,432.3108521,ESTIMATED,432.3095 m/z @11.32 [global_positive_Batch2_QC10.mzXML],432.3094788,11.31865,11.28936667,11.36303333,0.073666667,11890.66797,47233.25176,0,6,0.093631876,1.257825839,1.515651679,432.3089905,432.3097534,ESTIMATED,432.3096 m/z @11.32 [global_positive_Batch2_QC11.mzXML],432.3096095,11.31765,11.28805,11.37653333,0.088483333,14043.7959,55507.0036,0,7,0.073095306,1.494650901,1.989301802,432.3092651,432.3100586 +777,432.3097435,11.32859444,nan,,,,1,ESTIMATED,432.3098 m/z @11.33 [global_positive_Batch1_C32.mzXML],432.3097585,11.32811667,11.28468333,11.35825,0.073566667,8143.948242,23490.01546,0,6,0.048706309,0.846891788,0.693783576,432.3088684,432.3107605,ESTIMATED,432.3097 m/z @11.38 [global_positive_Batch1_C31.mzXML],432.309668,11.37695,11.28803333,11.42191667,0.133883333,15952.27246,92899.93374,0,10,0.220196867,0.752858482,0.505716963,432.3090515,432.3100891,ESTIMATED,432.3100 m/z @11.30 [global_positive_Batch1_A2.mzXML],432.3100098,11.30433333,11.28966667,11.4197,0.130033333,39617.72266,225168.2082,0,10,0.072231461,4.432954545,7.865909091,432.3096619,432.3103638,DETECTED,432.3099 m/z @11.33 [global_positive_Batch1_A1.mzXML],432.3099365,11.32586667,11.26976667,11.61921667,0.34945,39585.25954,499170.4389,0,25,0.213766681,3.114527629,5.153027663,432.3092346,432.3108521,ESTIMATED,432.3095 m/z @11.32 [global_positive_Batch2_QC10.mzXML],432.3094788,11.31865,11.28936667,11.36303333,0.073666667,11890.66797,47233.25176,0,6,0.093631876,1.257825839,1.515651679,432.3089905,432.3097534,ESTIMATED,432.3096 m/z @11.32 [global_positive_Batch2_QC11.mzXML],432.3096095,11.31765,11.28805,11.37653333,0.088483333,14043.7959,55507.0036,0,7,0.073095306,1.494650901,1.989301802,432.3092651,432.3100586 778,420.8838356,1.838,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,420.8841 m/z @1.85 [global_positive_Batch1_C31.mzXML],420.8840576,1.84735,1.8188,1.8747,0.0559,8853.913086,23120.54918,0,5,0.092486505,0.978984238,0.957968476,420.8833618,420.8847351,ESTIMATED,420.8838 m/z @1.83 [global_positive_Batch1_A2.mzXML],420.8838065,1.83025,1.801866667,1.885066667,0.0832,42152.45703,139233.6596,0,7,0.129727665,1.465648855,1.4768779,420.8835144,420.8841248,DETECTED,420.8839 m/z @1.85 [global_positive_Batch1_A1.mzXML],420.8838806,1.846916667,1.787183333,1.88825,0.101066667,37198.30296,145096.9289,0,8,0.065921267,0.845982143,0.691964286,420.8833008,420.8852844,ESTIMATED,420.8840 m/z @1.85 [global_positive_Batch2_QC10.mzXML],420.8840332,1.845033333,1.8311,1.85915,0.02805,2681.683838,2256.63695,0,3,0.02805,1.006578947,1.013157895,420.8838806,420.8843384,ESTIMATED,420.8834 m/z @1.82 [global_positive_Batch2_QC11.mzXML],420.8834,1.82045,1.8063,1.848516667,0.042216667,7653.725586,11826.47799,0,4,0.027514897,1.491755006,1.983510012,420.882782,420.8838806 779,138.9059505,2.088330556,nan,,,,2,ESTIMATED,138.9060 m/z @2.07 [global_positive_Batch1_C32.mzXML],138.9060407,2.0696,2.0696,2.343366667,0.273766667,61705.87109,588392.3335,0,21,0.156845134,,,138.9059448,138.9061279,ESTIMATED,138.9060 m/z @2.14 [global_positive_Batch1_C31.mzXML],138.906001,2.137866667,2.067983333,2.358933333,0.29095,67251.72656,710681.1904,0,22,0.458851157,2.081683759,3.163367517,138.9059448,138.9060822,ESTIMATED,138.9060 m/z @2.09 [global_positive_Batch1_A2.mzXML],138.9060045,2.089233333,2.061983333,2.1969,0.134916667,31100.32422,183111.0855,0,11,0.113508862,2.475535168,3.951070336,138.9058838,138.9060669,DETECTED,138.9060 m/z @2.11 [global_positive_Batch1_A1.mzXML],138.9060059,2.10695,2.039733333,2.632683333,0.59295,33055.724,676217.6958,0,44,0.330947624,4.410736424,7.821472849,138.905838,138.9064484,ESTIMATED,138.9058 m/z @2.08 [global_positive_Batch2_QC10.mzXML],138.9058436,2.08325,2.069383333,2.319533333,0.25015,99441.21875,848907.2105,0,19,0.16284458,8.038325465,14.39084239,138.9057159,138.9061127,DETECTED,138.9058 m/z @2.04 [global_positive_Batch2_QC11.mzXML],138.9058075,2.043083333,1.959466667,2.323283333,0.363816667,87659.04844,1341302.919,0,27,0.273207449,2.088289052,2.999850864,138.9057312,138.9059753 780,188.0702189,8.75236,nan,,,,2,ESTIMATED,188.0707 m/z @8.71 [global_positive_Batch1_C32.mzXML],188.0706787,8.708283333,8.690833333,8.725416667,0.034583333,403.3628235,609.571896,0,3,0.034583333,0.990926457,0.981852913,188.0699768,188.0710907,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,188.0701 m/z @8.76 [global_positive_Batch1_A2.mzXML],188.0700887,8.764066667,8.747116667,8.781066667,0.03395,757.5199585,1006.802379,0,3,0.03395,1.001474926,1.002949853,188.0691833,188.071106,ESTIMATED,188.0704 m/z @8.76 [global_positive_Batch1_A1.mzXML],188.0703659,8.75805,8.741166667,8.7921,0.050933333,906.7921143,1448.927915,0,4,0.036651138,1.508390918,2.016781836,188.0699768,188.0708923,DETECTED,188.0700 m/z @8.74 [global_positive_Batch2_QC10.mzXML],188.0699768,8.740516667,8.662883333,9.37715,0.714266667,11364441.29,98849812.84,1,46,0.130491329,2.002942974,3.478073278,188.0697937,188.0701447,DETECTED,188.0700 m/z @8.79 [global_positive_Batch2_QC11.mzXML],188.0699844,8.790883333,8.698366667,9.410083333,0.711716667,9738410.086,91244877.13,1,46,0.143211761,1.932281549,2.710026821,188.0697937,188.0701294 @@ -715,7 +715,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 786,146.0598312,8.7299625,nan,,,,1,ESTIMATED,146.0600 m/z @8.73 [global_positive_Batch1_C32.mzXML],146.0599976,8.725416667,8.690833333,8.74285,0.052016667,2974.39917,7904.409357,0,4,0.058387171,0.752048193,0.504096386,146.059906,146.0600586,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,146.0599 m/z @8.73 [global_positive_Batch1_A2.mzXML],146.0599243,8.730083333,8.713166667,8.781066667,0.0679,1513.70874,5235.252591,0,5,0.055506859,2.006896552,3.013793103,146.0597992,146.0600281,ESTIMATED,146.0598 m/z @8.72 [global_positive_Batch1_A1.mzXML],146.059848,8.723833333,8.70695,8.8604,0.15345,2585.905518,18634.06856,0,10,0.0915545,4.544422507,8.088845015,146.0597229,146.0599518,DETECTED,146.0596 m/z @8.74 [global_positive_Batch2_QC10.mzXML],146.0595551,8.740516667,8.662883333,9.125083333,0.4622,3421203.639,30363499.33,1,31,0.133072543,2.007320727,3.447736564,146.0594025,146.0596924,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 787,120.0804744,8.0231,nan,,,,2,ESTIMATED,120.0806 m/z @8.09 [global_positive_Batch1_C32.mzXML],120.0805568,8.09095,7.9526,8.895883333,0.943283333,3477203.75,34640149.74,0,58,0.266485319,1.100668764,0.868904112,120.0803528,120.0807037,ESTIMATED,120.0805 m/z @8.04 [global_positive_Batch1_C31.mzXML],120.0805465,8.0406,7.95035,8.80465,0.8543,4586107,34378124.05,0,52,0.177426726,1.68866081,1.152732778,120.0803452,120.0806808,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,120.0806 m/z @7.99 [global_positive_Batch1_A1.mzXML],120.0806473,7.990183333,7.95525,8.025116667,0.069866667,2309.313477,8354.101328,0,5,0.714017991,1,1,120.0805283,120.08078,DETECTED,120.0803 m/z @7.98 [global_positive_Batch2_QC10.mzXML],120.0803452,7.978533333,7.736183333,8.680933333,0.94475,3321791.621,55967914.37,1,57,0.25726255,1.265175127,1.409000326,120.0802689,120.0805054,DETECTED,120.0803 m/z @8.02 [global_positive_Batch2_QC11.mzXML],120.0802765,8.015233333,7.7902,8.732566667,0.942366667,3692745.164,57928336.6,1,57,0.242113798,1.324621539,1.494536474,120.0801849,120.0805054 788,84.95924256,1.532244444,nan,,,,2,ESTIMATED,84.9593 m/z @1.56 [global_positive_Batch1_C32.mzXML],84.95933932,1.555233333,1.4788,2.0696,0.5908,5042582.5,42095891.83,0,42,0.126333905,1.840223384,2.30296968,84.959198,84.9595108,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,84.9592 m/z @1.52 [global_positive_Batch2_QC10.mzXML],84.95918274,1.519116667,1.422033333,1.8173,0.395266667,2979473.9,30949630.16,0,27,0.16248769,1.822567473,2.578962165,84.9590683,84.95933533,DETECTED,84.9592 m/z @1.52 [global_positive_Batch2_QC11.mzXML],84.95920563,1.522383333,1.425633333,1.82045,0.394816667,3078002.886,31135853.9,0,27,0.162786334,1.825353437,2.61984125,84.95909119,84.95929718 -789,144.0805944,8.7426875,1-NAPHTHYLAMINE,1-NAPHTHYLAMINE,ID: 8640p;Name: 1-NAPHTHYLAMINE;Molecular formula: C10H9N;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,1,ESTIMATED,144.0807 m/z @8.71 [global_positive_Batch1_C32.mzXML],144.0807088,8.708283333,8.690833333,8.725416667,0.034583333,2054.389893,3750.246776,0,3,0.034583333,0.990926457,0.981852913,144.080658,144.0807495,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,144.0807 m/z @8.75 [global_positive_Batch1_A2.mzXML],144.0807364,8.747116667,8.696133333,8.79805,0.101916667,2543.658936,11672.81632,0,7,0.04716282,0.999509644,0.999019287,144.0806732,144.0807648,ESTIMATED,144.0806 m/z @8.77 [global_positive_Batch1_A1.mzXML],144.08061,8.774833333,8.70695,8.809216667,0.102266667,2516.638184,13674.06082,0,7,0.124940893,0.75325313,0.506506261,144.0804443,144.08078,DETECTED,144.0803 m/z @8.74 [global_positive_Batch2_QC10.mzXML],144.0803223,8.740516667,8.662883333,9.108466667,0.445583333,2954517.761,26510402.35,1,30,0.134134189,2.006734153,3.442354701,144.0802002,144.0805054,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 +789,144.0805944,8.7426875,nan,,,,1,ESTIMATED,144.0807 m/z @8.71 [global_positive_Batch1_C32.mzXML],144.0807088,8.708283333,8.690833333,8.725416667,0.034583333,2054.389893,3750.246776,0,3,0.034583333,0.990926457,0.981852913,144.080658,144.0807495,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,144.0807 m/z @8.75 [global_positive_Batch1_A2.mzXML],144.0807364,8.747116667,8.696133333,8.79805,0.101916667,2543.658936,11672.81632,0,7,0.04716282,0.999509644,0.999019287,144.0806732,144.0807648,ESTIMATED,144.0806 m/z @8.77 [global_positive_Batch1_A1.mzXML],144.08061,8.774833333,8.70695,8.809216667,0.102266667,2516.638184,13674.06082,0,7,0.124940893,0.75325313,0.506506261,144.0804443,144.08078,DETECTED,144.0803 m/z @8.74 [global_positive_Batch2_QC10.mzXML],144.0803223,8.740516667,8.662883333,9.108466667,0.445583333,2954517.761,26510402.35,1,30,0.134134189,2.006734153,3.442354701,144.0802002,144.0805054,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 797,239.08989,10.13943333,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,239.0891 m/z @10.14 [global_positive_Batch1_A1.mzXML],239.0890975,10.142,10.09343333,10.25361667,0.160183333,27016.53125,147208.7863,0,11,0.097143063,1.649107756,2.273491221,239.0885162,239.0921021,DETECTED,239.0903 m/z @10.12 [global_positive_Batch2_QC10.mzXML],239.0903473,10.12321667,10.075,10.60796667,0.532966667,1277411.029,12066133.61,1,34,0.128540186,4.172892277,5.95661315,239.09021,239.0912323,DETECTED,239.0902 m/z @10.15 [global_positive_Batch2_QC11.mzXML],239.0902252,10.15308333,10.10521667,10.60603333,0.500816667,1277178.355,12028564.05,1,32,0.131384313,4.094672003,5.856780661,239.0899658,239.0904846 799,160.0599806,2.490426667,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,160.0601 m/z @2.47 [global_positive_Batch1_C31.mzXML],160.0601005,2.469016667,2.469016667,4.297733333,1.828716667,397842.7188,9567472.51,0,118,0.291903543,,,160.0597992,160.0602722,ESTIMATED,160.0601 m/z @2.47 [global_positive_Batch1_A2.mzXML],160.0601435,2.468666667,2.468666667,3.80195,1.333283333,263863.375,6396933.107,0,85,0.429176298,,,160.0598907,160.0603638,ESTIMATED,160.0602 m/z @2.49 [global_positive_Batch1_A1.mzXML],160.0602135,2.489233333,2.475033333,4.438133333,1.9631,214233.3281,5446953.749,0,121,0.300074614,48.38927888,73.22386814,160.0599213,160.0604401,DETECTED,160.0597 m/z @2.50 [global_positive_Batch2_QC10.mzXML],160.0597229,2.503433333,2.250083333,3.091433333,0.84135,1131782.914,36948774.17,1,60,0.622645428,1.66044997,2.320899941,160.0595398,160.0598145,DETECTED,160.0597 m/z @2.52 [global_positive_Batch2_QC11.mzXML],160.0597229,2.521783333,2.253533333,3.097516667,0.843983333,1170082.575,37873599.42,1,60,0.595608722,1.573128301,2.146256601,160.0595398,160.0598602 807,130.0643778,10.44310556,nan,,,,2,ESTIMATED,130.0646 m/z @10.44 [global_positive_Batch1_C32.mzXML],130.064624,10.44268333,10.39333333,10.45805,0.064716667,8422.599609,23327.11044,0,5,0.033728486,0.655690645,0.31138129,130.0643158,130.0648956,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,130.0643 m/z @10.44 [global_positive_Batch2_QC10.mzXML],130.0642853,10.43615,10.38738333,10.79256667,0.405183333,635838.1643,7942881.249,1,27,0.247471707,4.127562812,6.863199858,130.0641632,130.0644531,DETECTED,130.0642 m/z @10.45 [global_positive_Batch2_QC11.mzXML],130.0642242,10.45048333,10.41771667,10.8053,0.387583333,651550.046,8016249.352,1,26,0.246700771,6.012176891,10.30547168,130.0640411,130.0643463 @@ -750,7 +750,7 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 856,100.0754123,8.521345833,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,100.0755 m/z @8.52 [global_positive_Batch1_C31.mzXML],100.0754833,8.517466667,8.447083333,9.216716667,0.769633333,148856.6719,2578202.302,0,48,0.164205205,5.467440208,9.976610222,100.0754089,100.075592,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,100.0755 m/z @8.60 [global_positive_Batch1_A1.mzXML],100.0755157,8.604883333,8.43615,8.604883333,0.168733333,66296.84375,436411.2045,0,11,0.172801472,0.5,,100.0754776,100.0755692,DETECTED,100.0753 m/z @8.46 [global_positive_Batch2_QC10.mzXML],100.0753479,8.463816667,8.320983333,8.975966667,0.654983333,272107.6009,4238599.32,1,41,0.205877635,2.292823804,3.714027453,100.0752563,100.0755157,DETECTED,100.0753 m/z @8.50 [global_positive_Batch2_QC11.mzXML],100.0753021,8.499216667,8.3563,8.819833333,0.463533333,251060.4487,3677136.886,1,28,0.226007938,1.621690962,3.036956797,100.0752411,100.0754013 858,286.2003911,10.0230125,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,286.2006 m/z @10.00 [global_positive_Batch1_A2.mzXML],286.2006226,10.00195,9.985183333,10.01853333,0.03335,585.8552246,586.1481522,0,3,0.03335,0.994532803,0.989065606,286.2002106,286.2014465,ESTIMATED,286.2005 m/z @10.06 [global_positive_Batch1_A1.mzXML],286.2005208,10.06081667,10.04458333,10.0772,0.032616667,872.6920166,853.9291382,0,3,0.032616667,1.004620123,1.009240246,286.2002106,286.2011414,DETECTED,286.2003 m/z @10.01 [global_positive_Batch2_QC10.mzXML],286.2002563,10.00718333,9.906166667,10.43615,0.529983333,264542.3772,3546384.768,1,33,0.230492852,1.898725584,2.566333265,286.1994934,286.2007141,DETECTED,286.2002 m/z @10.02 [global_positive_Batch2_QC11.mzXML],286.2001648,10.0221,9.937116667,10.36743333,0.430316667,275818.5357,3700752.42,1,27,0.223694653,2.224925076,3.147904969,286.1998901,286.2005005 859,98.98383042,2.405136111,nan,,,,2,ESTIMATED,98.9839 m/z @2.29 [global_positive_Batch1_C32.mzXML],98.98389721,2.28955,2.28955,2.383733333,0.094183333,15691.68457,74595.19787,0,8,0.500324986,,,98.98382568,98.98395538,ESTIMATED,98.9838 m/z @2.33 [global_positive_Batch1_C31.mzXML],98.98382473,2.331566667,2.304216667,2.39985,0.095633333,19176.5625,93980.83735,0,8,0.152263884,1.748324193,2.496648385,98.98379517,98.98387909,ESTIMATED,98.9840 m/z @2.84 [global_positive_Batch1_A2.mzXML],98.98395746,2.844366667,2.290433333,3.701233333,1.4108,41326.33984,2631260.048,0,92,1.348356633,1.27343844,1.54687688,98.98374939,98.98406982,ESTIMATED,98.9838 m/z @2.31 [global_positive_Batch1_A1.mzXML],98.98380432,2.30835,2.281566667,2.335783333,0.054216667,21488.08789,55366.73231,0,5,0.054809258,1.012134412,1.024268824,98.98377228,98.98387146,DETECTED,98.9838 m/z @2.32 [global_positive_Batch2_QC10.mzXML],98.98375702,2.319533333,2.153083333,2.58855,0.435466667,262222.5,3246334.491,0,32,0.189174035,1.308100531,1.649567148,98.98362732,98.98384094,DETECTED,98.9837 m/z @2.34 [global_positive_Batch2_QC11.mzXML],98.98374176,2.33745,2.169766667,2.678283333,0.508516667,246758.2839,3334115.133,0,37,0.194135996,1.516300567,2.023012249,98.98366547,98.98388672 -861,288.216263,10.30893,Octanoylcarnitine,Octanoylcarnitine,ID: 11953814p;Name: Octanoylcarnitine;Molecular formula: C15H29NO4;Identification method: Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv,,2,ESTIMATED,288.2166 m/z @10.31 [global_positive_Batch1_C32.mzXML],288.2165588,10.30546667,10.27265,10.3396,0.06695,3593.245117,11714.46274,0,5,0.100464975,1.020060945,1.040121889,288.2163391,288.2168274,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,288.2170 m/z @10.27 [global_positive_Batch1_A2.mzXML],288.2170471,10.27421667,10.27421667,10.3376,0.063383333,1333.902222,3981.002311,0,5,0.049690205,,,288.2163391,288.2180481,ESTIMATED,288.2168 m/z @10.35 [global_positive_Batch1_A1.mzXML],288.2167702,10.34723333,10.26958333,10.44593333,0.17635,1304.918945,10523.32303,0,12,0.14336808,1.135544108,1.271088216,288.2154694,288.2175293,DETECTED,288.2155 m/z @10.30 [global_positive_Batch2_QC10.mzXML],288.2155304,10.30235,10.2519,10.6851,0.4332,244240.8908,2495851.66,1,28,0.231231638,3.681522822,5.662236732,288.2150574,288.2160339,DETECTED,288.2154 m/z @10.32 [global_positive_Batch2_QC11.mzXML],288.2154083,10.31538333,10.26585,10.7286,0.46275,232712.1445,2562751.116,1,30,0.207163139,3.805212399,5.932186618,288.2139587,288.2159424 +861,288.216263,10.30893,nan,,,,2,ESTIMATED,288.2166 m/z @10.31 [global_positive_Batch1_C32.mzXML],288.2165588,10.30546667,10.27265,10.3396,0.06695,3593.245117,11714.46274,0,5,0.100464975,1.020060945,1.040121889,288.2163391,288.2168274,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,288.2170 m/z @10.27 [global_positive_Batch1_A2.mzXML],288.2170471,10.27421667,10.27421667,10.3376,0.063383333,1333.902222,3981.002311,0,5,0.049690205,,,288.2163391,288.2180481,ESTIMATED,288.2168 m/z @10.35 [global_positive_Batch1_A1.mzXML],288.2167702,10.34723333,10.26958333,10.44593333,0.17635,1304.918945,10523.32303,0,12,0.14336808,1.135544108,1.271088216,288.2154694,288.2175293,DETECTED,288.2155 m/z @10.30 [global_positive_Batch2_QC10.mzXML],288.2155304,10.30235,10.2519,10.6851,0.4332,244240.8908,2495851.66,1,28,0.231231638,3.681522822,5.662236732,288.2150574,288.2160339,DETECTED,288.2154 m/z @10.32 [global_positive_Batch2_QC11.mzXML],288.2154083,10.31538333,10.26585,10.7286,0.46275,232712.1445,2562751.116,1,30,0.207163139,3.805212399,5.932186618,288.2139587,288.2159424 862,228.1945561,11.04779722,nan,,,,2,ESTIMATED,228.1946 m/z @11.04 [global_positive_Batch1_C32.mzXML],228.1945953,11.04185,11.02711667,11.05625,0.029133333,18610.03906,25845.16873,0,3,0.029133333,0.988687783,0.977375566,228.1944427,228.1947784,ESTIMATED,228.1946 m/z @11.02 [global_positive_Batch1_C31.mzXML],228.1945521,11.01936667,11.00436667,11.03416667,0.0298,11238.375,10047.10725,0,3,0.0298,0.993333333,0.986666667,228.1944275,228.1946144,ESTIMATED,228.1946 m/z @11.06 [global_positive_Batch1_A2.mzXML],228.1945505,11.06171667,11.04695,11.0911,0.04415,22060.20898,36350.05013,0,4,0.03304129,1.494920993,1.989841986,228.1941223,228.1949158,ESTIMATED,228.1944 m/z @11.07 [global_positive_Batch1_A1.mzXML],228.1944097,11.06885,11.05355,11.08375,0.0302,21267.25977,19268.13735,0,3,0.0302,0.986928105,0.973856209,228.1940002,228.1946144,DETECTED,228.1944 m/z @11.05 [global_positive_Batch2_QC10.mzXML],228.1943817,11.0481,10.97495,11.26025,0.2853,241156.8871,2224743.619,1,21,0.148908169,1.950102529,2.900205058,228.193924,228.194931,DETECTED,228.1948 m/z @11.05 [global_positive_Batch2_QC11.mzXML],228.1948471,11.0469,10.97281667,11.6415,0.668683333,239744.4804,2897918.943,1,46,0.132455376,4.34307768,6.954748832,228.1934662,228.1951294 863,136.0475724,2.010036111,nan,,,,2,ESTIMATED,136.0477 m/z @1.99 [global_positive_Batch1_C32.mzXML],136.0476888,1.986333333,1.97285,2.166816667,0.193966667,24188.77734,181164.4284,0,15,0.131299681,7.192830655,13.38566131,136.0475922,136.0478363,ESTIMATED,136.0477 m/z @2.03 [global_positive_Batch1_C31.mzXML],136.0476712,2.026216667,1.9849,2.1238,0.1389,17805.0332,111205.1832,0,11,0.100933668,1.680919726,2.361839451,136.0475769,136.0478516,ESTIMATED,136.0476 m/z @2.05 [global_positive_Batch1_A2.mzXML],136.0476017,2.04835,2.021466667,2.089233333,0.067766667,16638.01953,45428.5812,0,6,0.052572426,1.260384377,1.520768754,136.0474663,136.047821,ESTIMATED,136.0475 m/z @1.99 [global_positive_Batch1_A1.mzXML],136.04754,1.9858,1.972383333,1.9996,0.027216667,13838.37109,15835.8174,0,3,0.027216667,1.014285714,1.028571429,136.0474663,136.0476532,DETECTED,136.0474 m/z @2.00 [global_positive_Batch2_QC10.mzXML],136.0474396,1.998566667,1.80335,2.305716667,0.502366667,238788.1897,2461433.174,0,37,0.188126456,1.257320932,1.16436584,136.0473328,136.0478668,DETECTED,136.0475 m/z @2.01 [global_positive_Batch2_QC11.mzXML],136.047493,2.01495,1.82045,2.3094,0.48895,194591.4576,2059896.114,0,36,0.096623911,1.182931812,1.307160489,136.0473938,136.047699 865,280.2624,12.43765667,nan,,,,2,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,280.2626 m/z @12.52 [global_positive_Batch1_C31.mzXML],280.2626047,12.51653333,12.39711667,12.8498,0.452683333,176789.9375,1661647.257,0,31,0.152910102,1.789730816,1.965909195,280.2622986,280.2628784,ESTIMATED,280.2622 m/z @12.39 [global_positive_Batch1_A2.mzXML],280.2621841,12.39436667,12.39436667,12.43703333,0.042666667,6717.487305,13276.3537,0,4,0.044998527,,,280.2614746,280.2629395,ESTIMATED,280.2627 m/z @12.40 [global_positive_Batch1_A1.mzXML],280.262675,12.40296667,12.38873333,12.41718333,0.02845,6371.174316,7490.11023,0,3,0.02845,0.99941452,0.99882904,280.2622681,280.2633057,DETECTED,280.2622 m/z @12.46 [global_positive_Batch2_QC10.mzXML],280.2622375,12.45836667,12.35333333,12.82176667,0.468433333,232672.8402,2674264.29,1,31,0.185709439,1.910312783,2.661352225,280.2620544,280.2627563,DETECTED,280.2623 m/z @12.42 [global_positive_Batch2_QC11.mzXML],280.2622986,12.41605,12.34065,12.87025,0.5296,215833.1438,2681602.68,1,35,0.206080891,3.140714031,4.729387912,280.2620239,280.2626648 @@ -810,4 +810,4 @@ row ID,row m/z,row retention time,row identity (main ID),row identity (all IDs), 980,310.3092899,13.45075333,nan,,,,1,ESTIMATED,310.3094 m/z @13.49 [global_positive_Batch1_C32.mzXML],310.3094003,13.48901667,13.45793333,13.55051667,0.092583333,2783.309326,10916.87259,0,7,0.070949486,1.489276139,1.978552279,310.3088989,310.3099976,ESTIMATED,310.3097 m/z @13.44 [global_positive_Batch1_C31.mzXML],310.3096558,13.43526667,13.40383333,13.46675,0.062916667,4544.450684,11184.03854,0,5,0.050348799,1.000795334,1.001590668,310.309021,310.3104858,ESTIMATED,310.3091 m/z @13.45 [global_positive_Batch1_A2.mzXML],310.3091482,13.4535,13.3945,13.46836667,0.073866667,4056.907959,10791.1464,0,6,0.031119462,0.625988701,0.251977401,310.3089905,310.3095093,ESTIMATED,310.3091 m/z @13.44 [global_positive_Batch1_A1.mzXML],310.3091024,13.43695,13.4219,13.45155,0.02965,3425.091797,3046.619153,0,3,0.02965,0.985049834,0.970099668,310.309021,310.3091431,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,DETECTED,310.3091 m/z @13.44 [global_positive_Batch2_QC11.mzXML],310.3091431,13.43903333,13.32796667,14.05705,0.729083333,111747.6105,3045936.837,0,45,0.449893135,3.282187875,5.56437575,310.3087463,310.3094177 981,239.087867,9.9647125,nan,,,,1,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,239.0881 m/z @10.00 [global_positive_Batch1_C31.mzXML],239.0880819,10.00253333,9.91835,10.11751667,0.199166667,45024.91797,324033.6286,0,13,0.11941801,1.182934072,1.365868145,239.0866089,239.0887909,UNKNOWN,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,ESTIMATED,239.0869 m/z @9.98 [global_positive_Batch1_A1.mzXML],239.0868903,9.979116667,9.9135,10.04458333,0.131083333,5049.091797,30105.61047,0,9,0.110531292,0.998856998,0.997713995,239.0857239,239.0884399,ESTIMATED,239.0883 m/z @9.92 [global_positive_Batch2_QC10.mzXML],239.0882693,9.9231,9.906166667,10.075,0.168833333,97967.49219,594155.7274,0,11,0.089790683,4.98523622,8.970472441,239.0881042,239.0883789,DETECTED,239.0882 m/z @9.95 [global_positive_Batch2_QC11.mzXML],239.0882263,9.9541,9.3263,10.08865,0.76235,102120.8999,948035.4008,0,46,0.125099211,0.733085357,1.339684058,239.0865784,239.088562 983,248.8696764,1.752030556,nan,,,,1,ESTIMATED,248.8698 m/z @1.75 [global_positive_Batch1_C32.mzXML],248.8698331,1.747916667,1.703916667,1.8766,0.172683333,94340.23438,506002.9276,0,13,15.6108107,1.962310606,2.733952878,248.8695679,248.8700256,ESTIMATED,248.8698 m/z @1.76 [global_positive_Batch1_C31.mzXML],248.8698349,1.759116667,1.72975,1.888333333,0.158583333,81522.71875,398419.3614,0,12,0.093493762,2.700056754,4.275216616,248.8695679,248.8701324,ESTIMATED,248.8698 m/z @1.82 [global_positive_Batch1_A2.mzXML],248.8697575,1.8162,1.712983333,1.89935,0.186366667,166429.4219,1040895.393,0,14,0.302331152,0.837901327,0.705756204,248.8695679,248.8699799,ESTIMATED,248.8696 m/z @1.76 [global_positive_Batch1_A1.mzXML],248.8695788,1.757433333,1.698216667,1.787183333,0.088966667,121760.8438,370990.8155,0,7,0.090195725,0.851768317,0.765920624,248.8686523,248.8698578,ESTIMATED,248.8695 m/z @1.71 [global_positive_Batch2_QC10.mzXML],248.8694865,1.714633333,1.669966667,1.873,0.203033333,98472.125,535174.5122,0,15,0.090430472,2.108767738,4.135061033,248.8693085,248.869873,DETECTED,248.8696 m/z @1.72 [global_positive_Batch2_QC11.mzXML],248.8695679,1.716883333,1.687033333,1.86265,0.175616667,91903.05787,525221.8144,0,13,0.10110406,2.721913617,4.22411922,248.8694305,248.8706818 -985,162.9908278,2.058019444,nan,,,,1,ESTIMATED,162.9909 m/z @2.10 [global_positive_Batch1_C32.mzXML],162.990949,2.09735,1.97285,2.125033333,0.152183333,26576.89063,211131.0239,0,12,0.151906166,0.611178046,0.222356091,162.9907532,162.9910736,ESTIMATED,162.9909 m/z @2.05 [global_positive_Batch1_C31.mzXML],162.9908676,2.053983333,1.97115,2.067983333,0.096833333,24534.73242,98270.27208,0,8,0.077542441,0.584507042,0.169014085,162.9902191,162.9911194,ESTIMATED,162.9909 m/z @2.17 [global_positive_Batch1_A2.mzXML],162.9908902,2.170283333,1.994733333,2.317533333,0.3228,47493.31641,705356.3111,0,25,0.237398466,0.919396183,0.838792367,162.9906693,162.9911041,ESTIMATED,162.9910 m/z @2.01 [global_positive_Batch1_A1.mzXML],162.9909643,2.012983333,1.9996,2.026416667,0.026816667,18764.46289,20117.36521,0,3,0.026816667,1.001867995,1.00373599,162.9906693,162.9911346,ESTIMATED,162.9906 m/z @2.00 [global_positive_Batch2_QC10.mzXML],162.9906266,1.998566667,1.97105,2.2638,0.29275,71506.26563,617005.5578,0,22,0.148929048,4.673449108,7.023207307,162.9902649,162.9911804,DETECTED,162.9907 m/z @2.01 [global_positive_Batch2_QC11.mzXML],162.9906693,2.01495,1.876433333,2.2257,0.349266667,71542.18638,779252.6474,0,26,0.156070336,1.342148641,1.289219916,162.9904327,162.9908752 \ No newline at end of file +985,162.9908278,2.058019444,Octanoylcarnitine,,,,1,ESTIMATED,162.9909 m/z @2.10 [global_positive_Batch1_C32.mzXML],162.990949,2.09735,1.97285,2.125033333,0.152183333,26576.89063,211131.0239,0,12,0.151906166,0.611178046,0.222356091,162.9907532,162.9910736,ESTIMATED,162.9909 m/z @2.05 [global_positive_Batch1_C31.mzXML],162.9908676,2.053983333,1.97115,2.067983333,0.096833333,24534.73242,98270.27208,0,8,0.077542441,0.584507042,0.169014085,162.9902191,162.9911194,ESTIMATED,162.9909 m/z @2.17 [global_positive_Batch1_A2.mzXML],162.9908902,2.170283333,1.994733333,2.317533333,0.3228,47493.31641,705356.3111,0,25,0.237398466,0.919396183,0.838792367,162.9906693,162.9911041,ESTIMATED,162.9910 m/z @2.01 [global_positive_Batch1_A1.mzXML],162.9909643,2.012983333,1.9996,2.026416667,0.026816667,18764.46289,20117.36521,0,3,0.026816667,1.001867995,1.00373599,162.9906693,162.9911346,ESTIMATED,162.9906 m/z @2.00 [global_positive_Batch2_QC10.mzXML],162.9906266,1.998566667,1.97105,2.2638,0.29275,71506.26563,617005.5578,0,22,0.148929048,4.673449108,7.023207307,162.9902649,162.9911804,DETECTED,162.9907 m/z @2.01 [global_positive_Batch2_QC11.mzXML],162.9906693,2.01495,1.876433333,2.2257,0.349266667,71542.18638,779252.6474,0,26,0.156070336,1.342148641,1.289219916,162.9904327,162.9908752 \ No newline at end of file diff --git a/README.md b/README.md index 3440412..afbb0b5 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![travis](https://travis-ci.com/lemaslab/RUMP.svg?branch=master)](https://travis-ci.com/lemaslab/RUMP) [![license](http://img.shields.io/badge/license-GNU-blue.svg)](https://github.com/lemaslab/RUMP/blob/master/LICENSE) -# RUMP (Reparing) +# RUMP ![alt text](https://github.com/lemaslab/RUMP/blob/master/figs/Metabolomics_Pipeline_V4.png) diff --git a/main.nf b/main.nf index 102cc18..a0ef4f2 100644 --- a/main.nf +++ b/main.nf @@ -134,7 +134,7 @@ if (params.help) { System.out.println(" --POS_design_path location for positive design file, default is 'data/pos_design.csv'") System.out.println(" --NEG_design_path location for negative design file, default is 'data/neg_design.csv'") System.out.println(" --cutoff cutoff p-value for mummichog pathway analysis, default is 0.05") - System.out.println(" --unknown_search whether do unknown search for unidentified metabolites or not, default is '0', please set it to '1' when needed") + System.out.println(" --unknown_search whether do unknown search for unidentified metabolites or not, default is '1', please set it to '0' when you want to disable it") System.out.println(" --version whether to show version information or not, default is null") System.out.println(" --help whether to show help information or not, default is null") System.out.println("Please refer to nextflow.config for more options.") diff --git a/negative_library.csv b/negative_library.csv new file mode 100644 index 0000000..7fae966 --- /dev/null +++ b/negative_library.csv @@ -0,0 +1,668 @@ +ID,M/Z,Retention,Name,Formula, +1,92.9275222,0.689817949,"Isobutyronitrile; +2-Methylpropanenitrile",C4H7N, +2,94.92459703,0.689816026,1-Pyrrolinium,C4H7N, +3,268.8007133,0.691120513,3-Buten-1-amine,C4H9N, +4,102.9564682,0.669641667,Pyrrolidine,C4H9N, +5,270.7977864,0.69148913,(R)-2-Methylpyrrolidine,C5H11N, +6,266.803735,0.691659028,Piperidine,C5H11N, +7,150.8863954,0.690466026,Piperidine,C5H11N, +8,152.8835001,0.690979487,(R)-2-Methylpyrrolidine,C5H11N, +9,316.9473432,0.638119231,Cytosine,C4H5N3O, +10,180.9728264,0.648024359,Selenium Sulfide,SSe, +11,210.8420272,0.689677564,4-Carboxypyrazole,C4H4N2O2, +12,278.8292702,0.675575758,Uracil,C4H4N2O2, +13,197.8075497,0.705866026,Maleic hydrazide,C4H4N2O2, +14,104.953571,0.669916667,Indole,C8H7N, +15,83.02450562,17.01857051,Benzeneacetonitrile,C8H7N, +16,384.934721,0.635111538,4-Ethynylaniline,C8H7N, +17,208.8451912,0.689946154,Thymine,C5H6N2O2, +18,326.7586842,0.69817037,Imidazole-4-acetate,C5H6N2O2, +19,276.8331452,0.56703913,1H-Imidazole-1-acetic acid,C5H6N2O2, +20,96.92173445,0.689426282,"D-2-Aminohexano-6-lactam; +(R)-2-Aminohexano-6-lactam",C6H12N2O, +21,195.8106901,0.707019872,"L-Lysine 1,6-lactam; +L-2-Aminohexano-6-lactam; +L-alpha-Aminocaprolactam; +(S)-2-Aminohexano-6-lactam",C6H12N2O, +22,272.7947955,0.691952083,(S)-Piperidine-2-carboxamide,C6H12N2O, +23,328.7560388,0.6990625,1-Piperidine carboxylic acid,C6H11NO2, +24,154.8806027,0.690719872,3-Acetamidobutanal,C6H11NO2, +25,212.8392213,0.689007051,N-Methyl-L-Proline ,C6H11NO2, +26,228.902393,0.66935641,L-trans-4-Methyl-2-pyrrolidinecarboxylic acid,C6H11NO2, +27,199.8048195,0.703567308,N4-Acetylaminobutanal,C6H11NO2, +28,280.826309,0.670225641,Pipecolic acid,C6H11NO2, +29,131.0353722,17.01683974,(2E)-Decenoyl-ACP,C6H11NO2, +30,218.8742072,0.67190641,L-Pipecolic acid,C6H11NO2, +31,220.8707911,0.675010897,2-Pyrrolidineacetic acid,C6H11NO2, +32,560.590338,0.6931625,Vigabatrin,C6H11NO2, +33,444.6734005,0.687221795,D-Pipecolic acid,C6H11NO2, +34,324.7613821,0.697492424,trans-3-Aminocyclopentane-1-carboxylic acid,C6H11NO2, +35,146.9383954,0.065601282,Nipecotic Acid,C6H11NO2, +36,196.893961,0.069626282,"(3R)-beta-Leucine; +(3R)-3-Amino-4-methylpentanoic acid; +(3R)-3-Amino-4-methylvaleric acid",C6H13NO2, +37,562.5872706,0.698788095,"D-Isoleucine; +(2R,3R)-2-Amino-3-methylvaleric acid",C6H13NO2, +38,442.6768204,0.685838542,"beta-Alaninebetaine; +beta-Alanine betaine; +Propiobetaine; +Trimethylalanine",C6H13NO2, +39,170.9440644,0.666505128,D-allo-Isoleucine,C6H13NO2, +40,502.6320077,0.692307407,6-amino-hexanoic acid,C6H13NO2, +41,160.8417826,0.705192308,L-Norleucine,C6H13NO2, +42,162.8389147,0.705064744,3-Aminocaproic acid,C6H13NO2, +43,558.5928232,0.693646296,L-Isoleucine ,C6H13NO2, +44,500.6357169,0.686341667,2-Amino-4-methylpentanoic acid,C6H13NO2, +45,504.6289808,0.692890741,N-methylvaline,C6H13NO2, +46,116.0252489,17.01747436,L-Leucine,C6H13NO2, +47,160.9152573,0.673670513,D-Leucine,C6H13NO2, +48,330.753134,0.699041667,L-Alloisoleucine,C6H13NO2, +49,116.9282808,17.00316667,Beta-Leucine,C6H13NO2, +50,446.6701529,0.699202381,(±)-erythro-Isoleucine,C6H13NO2, +51,190.9282247,0.063444872,N-(2-Hydroxyethyl)-morpholine,C6H13NO2, +52,80.97422732,0.704848077,6-Deoxyfagomine,C6H13NO2, +53,173.1180006,10.09484936,"N,N-Diethylglycine",C6H13NO2, +54,117.0203426,17.01685897,"L-Alanine, N-propyl-",C6H13NO2, +55,564.5841752,0.743483333,1-nitrohexane,C6H13NO2, +56,132.9461466,0.718605769,2S-Amino-3S-methylpentanoic acid,C6H13NO2, +57,162.9124706,0.673233333,1-deoxy-1-(N6-lysino)-D-fructose,C4H7NO4, +58,792.4250595,0.698633333,D-Aspartic acid,C4H7NO4, +59,618.5489589,0.697559524,Iminodiacetic acid ,C4H7NO4, +60,452.705529,0.676685714,L-Aspartic acid,C4H7NO4, +61,454.7018416,0.67921,"1,4-Dideoxy-1,4-Imino-D-Arabinitol",C5H11NO3, +62,187.0972299,9.292685897,3-Hydroxynorvaline,C5H11NO3, +63,676.5072419,0.697897619,L-O-Methylthreonine,C5H11NO3, +64,222.867707,0.674501282,L-2-Amino-5-hydroxypentanoic acid,C5H11NO3, +65,250.1444825,15.28755,"1,4-Dideoxy-1,4-imino-D-ribitol",C5H11NO3, +66,82.97129411,0.703746154,N-Lactoyl ethanolamine,C5H11NO3, +67,178.9774722,0.576939744,N-Hydroxy-L-valine,C5H11NO3, +68,164.8358896,0.704082692,Trigonelline,C7H7NO2, +69,274.791859,0.704875758,2-Aminobenzoic acid,C7H7NO2, +70,201.8018958,0.703155128,m-Aminobenzoic acid,C7H7NO2, +71,282.8231072,0.671283333,4-Aminobenzoic acid ,C7H7NO2, +72,215.0324583,0.701201282,Salicylamide,C7H7NO2, +73,293.1754637,12.16525192,2-Pyridylacetic acid,C7H7NO2, +74,187.1336342,10.96826538,3-Pyridylacetic acid,C7H7NO2, +75,84.00849812,17.19914103,Methyl nicotinate,C7H7NO2, +76,572.6155123,0.680661667,2-Nitrotoluene,C7H7NO2, +77,512.6603016,0.675665476,2-Pyridylacetic acid,C7H7NO2, +78,274.8866386,0.626997436,3-Nitrotoluene,C7H7NO2, +79,556.5959371,0.680220833,"4-Nitrotoluene; +1-Methyl-4-nitrobenzene",C7H7NO2, +80,145.0511991,17.01667949,Salicylamide,C7H7NO2, +81,616.5515776,0.69862619,(E)-Urocanic acid,C6H6N2O2, +82,147.0300269,17.017,Nicotinamide N-oxide,C6H6N2O2, +83,456.6982478,0.684186275,2-Aminonicotinic acid,C6H6N2O2, +84,152.9860508,1.128454487,Urocanic acid,C6H6N2O2, +85,109.0292818,0.085788462,5-Oxo-2(5H)-isoxazolepropanenitrile,C6H6N2O2, +86,130.0408426,17.0173141,"4-Nitroaniline; +p-Nitroaniline; +4-Nitrobenzeneamine",C6H6N2O2, +87,134.0358331,17.01637821,para-Benzoquinone dioxime,C6H6N2O2,Compound Discoverer Duffy +88,102.9484638,0.064480769,Acipimox (5-methylpyrazine-2-carboxylic acid),C6H6N2O2, +89,93.00892786,17.02364103,methyl 4-Pyrimidine Carboxylate,C6H6N2O2, +90,110.9755085,0.842250641,2-Pyrimidine Acetic Acid,C6H6N2O2, +91,332.7498225,0.692440741,methyl 2-Pyrimidine Carboxylate,C6H6N2O2, +92,134.9432284,0.717984615,D-Proline betaine,C7H13NO2, +93,207.1386044,12.24367372,"(E)-4-(Trimethylammonio)but-2-enoate; +Crotono-betaine; +Crotonobetaine",C7H13NO2, +94,674.5106955,0.7314625,Proline betaine,C7H13NO2, +95,156.8775466,0.691562667,L-2-Amino-3-methylenehexanoic acid,C7H13NO2, +96,184.9433738,0.550216667,"3beta,6beta-Dihydroxynortropane",C7H13NO2, +97,200.9649305,0.662651282,1-Aminocyclohexanecarboxylic acid,C7H13NO2, +98,118.0045504,17.01701282,Hydroxycyclohexane-carboxylic Acid,C7H12O3, +99,734.4665975,0.695533333,"7-Oxoheptanoic acid; +7-Ketoheptanoic acid",C7H12O3, +100,283.2638942,16.42454167,trans-4-Hydroxycyclohexanecarboxylate,C7H12O3, +101,190.050724,11.47831154,(S)-2-aceto-2-hydroxy-butanoic acid,C7H12O3, +102,212.9382131,0.548683333,isopropyl 3-hydroxybut-2-enoate,C7H12O3, +103,248.8655014,0.070373077,Methyl (R)-3-methyl-2-oxopentanoate,C7H12O3, +104,140.9939235,0.807896,4-Hydroxycyclohexylcarboxylic acid,C7H12O3, +105,221.0817478,11.47388974,Botryodiplodin,C7H12O3, +106,173.0816392,8.637058974,Tetrahydrofurfuryl acetate,C7H12O3, +107,201.1130497,9.917314744,Ethyl levulinate,C7H12O3, +108,110.96976,0.639301282,2-Keto-n-heptylic acid,C7H12O3, +109,171.0661427,8.816401282,n-valeryl acetic acid,C7H12O3, +110,136.9174572,0.707324359,3-butyrl propionic acid,C7H12O3, +111,157.05158,17.01716026,4-propionyl butyric acid,C7H12O3, +112,125.0242112,0.117584615,5-aceto valeric acid,C7H12O3, +113,229.1438825,11.05054744,2S-Hydroxy-2-isopropylbutano-3S-lactone,C7H12O3, +114,277.1439849,13.58596154,2-Hydroxyparaconate,C5H6O5, +115,95.02460214,17.01701282,Oxaloacetate 4-methyl ester,C5H6O5, +116,340.7820648,0.631933333,"5-Hydroxy-2,4-dioxopentanoate",C5H6O5, +117,91.02963448,17.01762179,"Dehydro-D-arabinono-1,4-lactone; +(5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one",C5H6O5, +118,390.7083566,0.701440476,Methyloxaloacetate,C5H6O5, +119,500.277427,12.79237115,Oxoglutaric acid,C5H6O5, +120,121.0293984,9.671182051,3-Oxoglutaric acid,C5H6O5, +121,215.1282531,10.50052308,Penicillamine,C5H11NO2S, +122,188.9512086,11.371775,"D-Methionine; +D-2-Amino-4-(methylthio)butyric acid",C5H11NO2S, +123,745.5503225,15.22061042,L-Methionine,C5H11NO2S, +124,239.1285662,12.65753077,Racemethionine,C5H11NO2S, +125,243.1595116,11.56637949,Penicillamine,C5H11NO2S, +126,193.815221,0.708223188,1-Methylhypoxanthine ,C6H6N4O, +127,201.1493234,11.57699551,7-Methylhypoxanthine,C6H6N4O, +128,197.021888,0.727532692,Methyl isopentyl disulfide,C6H14S2, +129,123.0198886,17.11828846,Diisopropyl disulfide,C6H14S2, +130,154.8983736,0.707615385,Dipropyl disulfide,C6H14S2, +131,186.9389753,0.614901282,"1,6-Hexanedithiol",C6H14S2, +132,257.1752466,12.05577628,Butyl ethyl disulfide,C6H14S2, +133,211.0971096,10.53808974,Methyl pentyl disulfide,C6H14S2, +134,186.8653879,0.073105769,xi-1-(Propylthio)-1-propanethiol,C6H14S2, +135,155.0359666,17.0173141,3-Nitrophenylhydrazine,C6H7N3O2, +136,152.9043092,0.070078846,"1,2-Diamino-4-nitrobenzene",C6H7N3O2, +137,465.3038461,15.62601944,"1,4-Diamino-2-nitrobenzene",C6H7N3O2, +138,119.0249956,17.01685897,"2,5-Furandicarboxylic acid",C6H4O5, +139,191.0194517,1.92733141,Orotic acid,C5H4N2O4, +140,145.014924,17.01762821,"Uracil 5-carboxylate; +Uracil 5-carboxylic acid; +5-Carboxyuracil",C5H4N2O4, +141,251.1646752,12.25234808,(S)-Homostachydrine,C8H15NO2, +142,123.0450513,0.080960897,Tranexamic Acid,C8H15NO2, +143,115.0398231,0.104314103,"N,N-diethyl-3-hydroxybut-2-enamide",C8H15NO2, +144,150.982652,0.587504487,Lentiginosine,C8H15NO2, +145,180.8993068,0.057625,Homostachydrine,C8H15NO2, +146,146.9463758,0.698129487,3-Hydroxystachydrine,C7H13NO3, +147,818.5538975,15.13652917,"Calystegin A3; +Calystegine A3",C7H13NO3, +148,398.7400648,0.675945238,N-isovalerylglycine,C7H13NO3, +149,217.0294064,0.700178205,Methyl N-butyrylglycine,C7H13NO3, +150,190.9483378,11.37115192,Isobutyrylglycine methyl ester,C7H13NO3, +151,136.9096141,0.056625,Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,C7H13NO3, +152,73.01620234,17.22805128,Calystegine A7,C7H13NO3, +153,276.8833914,0.646745513,Turicine,C7H13NO3, +154,164.9095242,0.673026923,Valerylglycine,C7H13NO3, +155,165.0552996,11.67565897,Betonicine,C7H13NO3, +156,420.2498668,12.59061859,Medicanine,C7H13NO3, +157,193.086488,11.83229359,3-Dehydrocarnitine,C7H13NO3, +158,195.0657062,0.117047436,N-Acetylvaline,C7H13NO3, +159,208.946438,0.528185897,2-Methylbutyrylglycine,C7H13NO3, +160,156.8952288,0.710037179,5-Acetamidovalerate,C7H13NO3, +161,330.8006689,0.761035714,4-Hydroxystachydrine,C7H13NO3, +162,264.9091916,0.545608974,Calystegin A3,C7H13NO3, +163,123.0311354,17.01607692,Isovalerylglycine,C7H13NO3, +164,144.9230851,17.00436538,Calystegine A6,C7H13NO3, +165,719.5338622,14.66403889,3-Hydroxystachydrine,C7H13NO3, +166,458.6959017,0.681871429,"Calystegin A3; +Calystegine A3",C7H13NO3, +167,173.1179921,10.61055833,N-isovalerylglycine,C7H13NO3, +168,450.6645916,0.665646296,Methyl N-butyrylglycine,C7H13NO3, +169,139.039889,0.110723718,Isobutyrylglycine methyl ester,C7H13NO3, +170,242.8993791,0.070374359,Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,C7H13NO3, +171,242.17581,10.61951987,Calystegine A7,C7H13NO3, +172,588.3297185,12.86245641,Turicine,C7H13NO3, +173,394.844048,0.634466026,Valerylglycine,C7H13NO3, +174,203.1285491,10.98866795,Betonicine,C7H13NO3, +175,265.1472256,12.76244808,Medicanine,C7H13NO3, +176,253.1441603,11.71348782,3-Dehydrocarnitine,C7H13NO3, +177,109.0040618,17.01777564,N-Acetylvaline,C7H13NO3, +178,165.0189444,8.100319872,2-Methylbutyrylglycine,C7H13NO3, +179,328.8038517,0.74729375,5-Acetamidovalerate,C7H13NO3, +180,229.1805555,12.96103013,4-Hydroxystachydrine,C7H13NO3, +181,257.0451678,10.80691538,Calystegin A3,C7H13NO3, +182,144.8695073,0.710866,Isovalerylglycine,C7H13NO3, +183,191.1074031,12.62556603,Calystegine A6,C7H13NO3, +184,217.107784,8.477119872,2-Aminooctanoic acid,C8H17NO2, +185,158.8464802,0.705191667,Pregabalin,C8H17NO2, +186,137.0242355,10.03885577,3-Aminooctanoic acid,C8H17NO2, +187,146.8665173,0.712011333,DL-2-Aminooctanoic acid,C8H17NO2, +188,142.0407974,17.0173141,8-Aminooctanoic acid,C8H17NO2, +189,84.99012921,0.639847436,1-Methylguanine,C6H7N5O, +190,591.3890773,15.32355,N2-Methylguanine,C6H7N5O, +191,292.8275428,0.708765476,3-Methylguanine,C6H7N5O, +192,236.1414531,12.15854423,7-Methylguanine,C6H7N5O, +193,294.8235469,0.745958333,6-O-Methylguanine,C6H7N5O, +194,93.0206174,0.685852174,Uric acid,C5H4N4O3, +195,311.16817,13.39512756,Phosphodimethylethanolamine,C4H12NO4P, +196,159.1023821,9.756558333,4-hydroperoxy 2-Nonenal,C9H16O3, +197,564.3297285,13.03041923,"5(6)-Pentyl-1,4-dioxan-2-one",C9H16O3, +198,233.1543673,14.22166987,9-oxo-nonanoic acid,C9H16O3, +199,231.0869155,0.12777,"5-Pentyl-1,4-dioxan-2-one",C9H16O3, +200,334.8916053,0.546201923,3-Methylbutyl 3-oxobutanoate,C9H16O3, +201,151.0397635,0.098427564,Butyl levulinate,C9H16O3, +202,167.1074553,10.53888526,2-Methylpropyl 3-hydroxy-2-methylidenebutanoate,C9H16O3, +203,138.9145753,0.700236538,Butyl 3-hydroxy-2-methylidenebutanoate,C9H16O3, +204,103.014533,0.141660897,"6-Pentyl-1,4-dioxan-2-one",C9H16O3, +205,227.128631,11.36199936,4-hydroperoxynonenal ,C9H16O3, +206,202.9409583,0.55259359,Tetrahydrofurfuryl butyrate,C9H16O3, +207,124.9913913,1.092941026,cis-3-Hexenyl lactate,C9H16O3, +208,92.83397493,0.683940909,7-methyl-4-oxo-octanoic acid,C9H16O3, +209,271.1912038,12.53347244,7-methyl-6-oxo-octanoic acid,C9H16O3, +210,524.2774838,12.52367353,3-oxo-nonanoic acid,C9H16O3, +211,199.0608304,0.108529487,8-oxo-nonanoic acid,C9H16O3, +212,80.91616389,0.711261538,7-methyl-3-oxooctanoic acid,C9H16O3, +213,158.9783308,0.589846154,n-heptanoyl acetic acid,C9H16O3, +214,239.0593113,15.74460705,3-caproyl propionic acid,C9H16O3, +215,215.1645907,12.31879231,4-n-valeryl butyric acid,C9H16O3, +216,237.8970809,0.069776923,n-butyrl n-valeric acid,C9H16O3, +217,144.9615274,11.37143333,6-propionyl n-caproic acid,C9H16O3, +218,199.0190184,0.726874359,9-hydroxy-5Z-nonenoic acid,C9H16O3, +219,232.9021343,0.077346795,"(3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +220,168.0308854,17.01716667,"(3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +221,315.253415,13.00371218,"(4R,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +222,187.1336215,11.37019936,"(4S,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +223,256.8752868,0.585347436,2-Oxoarginine,C6H11N3O3, +224,128.0351656,1.839908333,2-Oxoarginine,C6H11N3O3, +225,159.0661877,7.927144872,"Dehydroascorbate; +Dehydroascorbic acid; +L-Dehydroascorbate; +L-Dehydroascorbic acid",C6H6O6, +226,476.2774233,12.84633205,Dehydroascorbic acid,C6H6O6, +227,213.076537,0.118905128,cis-Aconitic acid,C6H6O6, +228,325.1837534,13.98393718,trans-Aconitic acid,C6H6O6, +229,264.1236625,11.47828654,"Dehydroascorbate; +Dehydroascorbic acid; +L-Dehydroascorbate; +L-Dehydroascorbic acid",C6H6O6, +230,78.91816824,0.71155,Dehydroascorbic acid,C6H6O6, +231,194.0818329,13.34670705,cis-Aconitic acid,C6H6O6, +232,223.0608491,0.119998718,trans-Aconitic acid,C6H6O6, +233,206.8693808,0.600258333,Hydroxymethyl indol-3-yl ketone,C10H9NO2, +234,181.0504388,0.107199359,Indoleacetic acid,C10H9NO2, +235,166.8330149,0.705220513,5-Hydroxyindoleacetaldehyde,C10H9NO2, +236,73.02876787,0.104425,1-Methoxy-1H-indole-3-carboxaldehyde,C10H9NO2, +237,188.9127461,0.076448718,Gentianine,C10H9NO2, +238,313.077904,16.75723718,"(Indol-3-yl)glycolaldehyde; +3-Indoleglycolaldehyde",C10H9NO2, +239,165.0552542,0.096185897,"NH2Mec; +7-Amino-4-methylcoumarin",C10H9NO2, +240,279.1628441,13.26989615,"N-Acetylindoxyl; +Acetylindoxyl",C10H9NO2, +241,733.5493576,16.76494722,"3-Methyl-quinolin-2,8-diol",C10H9NO2, +242,231.9312493,0.068715385,"2-Methylquinoline-3,4-diol",C10H9NO2, +243,159.10239,9.27305,Argininic acid,C6H13N3O3, +244,257.1752983,13.33492949,Citrulline,C6H13N3O3, +245,218.9043191,0.548507051,"3-(Carboxycarbonylamino)-L-alanine; +N3-Oxalyl-L-2,3-diaminopropanoate; +L-alpha-Amino-beta-oxalylaminopropionic acid; +beta-ODAP",C5H8N2O5, +246,205.8392428,0.69103125,N-Carbamoyl-DL-aspartic acid,C5H8N2O5, +247,315.2534244,12.82948782,Ureidosuccinic acid,C5H8N2O5, +248,857.5177447,16.64627037,L-3-Amino-2-(oxalylamino)propanoic acid,C5H8N2O5, +249,285.2067096,13.00388397,L-2-Amino-3-(oxalylamino)propanoic acid,C5H8N2O5, +250,208.982845,1.237842949,"1,2-Dehydrosalsolinol",C10H11NO2, +251,352.7823438,0.75722381,5-Hydroxytryptophol,C10H11NO2, +252,185.0816645,9.954461538,"N,N-dimethylindoliumolate",C10H11NO2, +253,114.9335515,17.00232692,Plantagonine,C10H11NO2, +254,207.0118424,8.767069872,5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol,C10H11NO2, +255,720.536851,14.69581667,2-Propenyl 2-aminobenzoate,C10H11NO2, +256,540.3296859,13.63113462,MDAI,C10H11NO2, +257,121.999305,17.08687179,"1,2-Dehydrosalsolinol",C10H11NO2, +258,148.9434914,0.701804487,5-Hydroxytryptophol,C10H11NO2, +259,207.8363244,0.692068519,"N,N-dimethylindoliumolate",C10H11NO2, +260,94.82778026,0.711508333,Plantagonine,C10H11NO2, +261,188.8623443,0.072637179,5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol,C10H11NO2, +262,280.9233396,0.589312179,2-Propenyl 2-aminobenzoate,C10H11NO2, +263,140.9791409,0.663464103,MDAI,C10H11NO2, +264,176.8366096,0.748333333,2-Aminobenzoylacetate,C9H9NO3, +265,132.9951274,0.823726667,"N-Acetylanthranilate; +2-(Acetylamino)-benzoic acid; +N-Acetylanthranilic acid",C9H9NO3, +266,165.0404819,16.91636538,"5,8-Dihydroxy-3,4-dihydrocarbostyril",C9H9NO3, +267,106.0044221,17.01758333,p-Acetaminobenzoic acid,C9H9NO3, +268,155.1074415,10.02157179,"2,5,6-Trihydroxy-5,6-dihydroquinoline",C9H9NO3, +269,568.3611933,14.76982179,Methyl n-formylanthranilate,C9H9NO3, +270,109.0291609,17.00175,1-(4-Methoxyphenyl)-2-nitroethylene,C9H9NO3, +271,249.149253,15.01066538,3-Succinoylpyridine,C9H9NO3, +272,252.9043528,0.599687179,Hippuric acid,C9H9NO3, +273,241.1061073,10.09706731,Adrenochrome,C9H9NO3, +274,240.8841157,0.07674359,5-Hydroxyisourate,C5H4N4O4, +275,374.2438811,12.59045256,5-Hydroxyisourate,C5H4N4O4, +276,297.1523121,12.85371923,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +277,177.0025938,0.845911538,PRIMA-1,C9H15NO3, +278,153.0554737,0.099334615,4-Hepteneoylglycine,C9H15NO3, +279,228.8511949,0.710371795,3-Hepteneoylglycine,C9H15NO3, +280,203.798572,0.712546429,5-Hepteneoylglycine,C9H15NO3, +281,239.0919545,9.327375641,2-Hepteneoylglycine,C9H15NO3, +282,210.0768014,12.88042308,Pseudoecgonine,C9H15NO3, +283,299.2587843,14.31425962,Ecgonine,C9H15NO3, +284,833.5181445,16.958375,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +285,82.95341136,0.801870513,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +286,171.1023216,9.766667949,PRIMA-1,C9H15NO3, +287,252.135823,9.274855769,4-Hepteneoylglycine,C9H15NO3, +288,207.0654808,10.64337436,3-Hepteneoylglycine,C9H15NO3, +289,201.1491822,12.06067179,5-Hepteneoylglycine,C9H15NO3, +290,251.0950043,10.29377179,2-Hepteneoylglycine,C9H15NO3, +291,239.0591405,14.88082628,Pseudoecgonine,C9H15NO3, +292,241.1439471,11.90676538,Ecgonine,C9H15NO3, +293,208.8667134,0.628482,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +294,171.0119875,7.126770513,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +295,158.9444305,0.57543141,PRIMA-1,C9H15NO3, +296,206.7886866,0.7326875,4-Hepteneoylglycine,C9H15NO3, +297,138.8748315,0.686445833,3-Hepteneoylglycine,C9H15NO3, +298,178.8337883,0.763021429,5-Hepteneoylglycine,C9H15NO3, +299,293.1783576,13.8576859,2-Hepteneoylglycine,C9H15NO3, +300,215.1646922,12.70865256,Pseudoecgonine,C9H15NO3, +301,201.1130741,10.45345385,Ecgonine,C9H15NO3, +302,313.0779119,15.74442244,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +303,293.1756304,12.8100891,6-Acetamido-3-aminohexanoate,C8H16N2O3, +304,215.1646184,12.61340897,Gly Leu,C8H16N2O3, +305,134.8945219,0.70036859,Val Ala,C8H16N2O3, +306,124.9838615,0.646860256,Ile Gly,C8H16N2O3, +307,203.1285908,10.04386026,Gly Ile,C8H16N2O3, +308,207.0652684,0.111937179,Ala Val,C8H16N2O3, +309,217.1078755,8.801133974,Leu Gly,C8H16N2O3, +310,229.1805834,13.31148974,D-Alanyl-D-Valine,C8H16N2O3, +311,299.2587708,14.41426346,Isoleucyl-Glycine,C8H16N2O3, +312,252.136365,12.21332564,N-Alpha-acetyllysine,C8H16N2O3, +313,299.2588056,14.63007436,Glycyl-Isoleucine,C8H16N2O3, +314,229.1437984,11.34351731,Glycyl-L-leucine,C8H16N2O3, +315,238.9312915,0.664416667,Valyl-Alanine,C8H16N2O3, +316,306.9189374,0.663182692,Leucyl-Glycine,C8H16N2O3, +317,374.9060471,0.650511806,N2-Acetyl-L-Lysine,C8H16N2O3, +318,240.9281912,0.662325641,"N2-Acetyl-L-lysine; +N(alpha)-Acetyllysine",C8H16N2O3, +319,308.9155229,0.652716026,(3S)-6-Acetamido-3-aminohexanoate,C8H16N2O3, +320,141.0193692,17.04576282,N-lactoyl-Valine,C8H15NO4, +321,143.0349433,17.01746795,3-hydroxyhexanoylglycine,C8H15NO4, +322,134.8943862,17.00359615,1-hydroxyhexanoylglycine,C8H15NO4, +323,790.4282223,0.694595833,2-hydroxyhexanoylglycine,C8H15NO4, +324,736.462989,0.69478125,4-hydroxyhexanoylglycine,C8H15NO4, +325,628.578576,0.676966667,5-hydroxyhexanoylglycine,C8H15NO4, +326,97.00390731,17.03683974,N-Methylcalystegine B2,C8H15NO4, +327,156.03136,17.01716026,L-Allysine Ethylene Acetal,C8H15NO4, +328,159.0298809,17.35060897,Alexine,C8H15NO4, +329,306.8973583,0.614977564,Australine,C8H15NO4, +330,128.0120122,17.01701282,2 -(Butylamido)-4-hydroxybutanoic acid,C8H15NO4, +331,202.0019395,0.814443333,Castanospermine,C8H15NO4, +332,136.8913378,17.00001282,(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate,C8H15NO4, +333,100.9331741,17.00539744,Isosorbide Mononitrate,C6H9NO6, +334,144.9430663,0.064833974,gamma-Carboxyglutamic acid,C6H9NO6, +335,206.972713,0.595725641,Isosorbide 2-mononitrate,C6H9NO6, +336,115.9205185,0.054553205,"O-Oxalylhomoserine; +O-Oxalyl-L-homoserine",C6H9NO6, +337,198.8945353,0.065537179,"Nitrilotriacetic acid; +Triglycollamic acid; +Nitrilotriacetate",C6H9NO6, +338,188.9329612,0.066070513,Oxoamide,C10H12N2O2, +339,94.94542515,0.70679902,Hydroxycotinine,C10H12N2O2, +340,118.9234944,17.0015641,N'-Hydroxymethylnorcotinine,C10H12N2O2, +341,183.0659276,8.026392949,5'-Hydroxycotinine,C10H12N2O2, +342,174.8392977,0.726195238,Cotinine N-oxide,C10H12N2O2, +343,172.84215,0.716094118,N-Hydroxymethylnorcotinine,C10H12N2O2, +344,326.851674,0.069630128,N'-Hydroxymethylnorcotinine,C10H12N2O2, +345,182.8961726,0.057130769,Acanthicifoline,C10H12N2O2, +346,466.3072556,15.69339,"2,6-Dihydroxy-N-methylmyosmine",C10H12N2O2, +347,524.2774278,12.87965833,Gentioflavine,C10H11NO3, +348,153.8682562,16.99390385,3-Methylhippuric acid,C10H11NO3, +349,212.9105461,17.00310897,Cichorine,C10H11NO3, +350,153.8683774,0.701272222,"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline",C10H11NO3, +351,135.0439567,17.01701282,(3-Arylcarbonyl)-alanine,C10H11NO3, +352,141.0493921,10.00216218,3-Carbamoyl-2-phenylpropionaldehyde,C10H11NO3, +353,99.92538989,17.30789744,N-Phenylacetylglycine,C10H11NO3, +354,199.0969965,10.27327308,Methyl hippurate,C10H11NO3, +355,154.9741484,0.640710256,4-Anilino-4-oxobutanoic acid,C10H11NO3, +356,221.1541548,14.02279808,p-Methylhippuric acid,C10H11NO3, +357,173.0816691,9.036430769,2-Methylhippuric acid,C10H11NO3, +358,171.1022997,10.56333718,Methyl n-acetylanthranilate,C10H11NO3, +359,199.0970196,9.145224359,m-Methylhippuric acid,C10H11NO3, +360,199.0969626,10.62184808,"4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one",C10H11NO3, +361,199.0969924,10.12232372,Betamipron,C10H11NO3, +362,215.1282325,10.43306474,3-Methyl-L-tyrosine,C10H13NO3, +363,203.1285176,11.37507885,O-Benzyl-L-Serine,C10H13NO3, +364,135.045065,10.05753782,alpha-Methyl-m-tyrosine,C10H13NO3, +365,229.1806654,12.48512949,L-Homotyrosine,C10H13NO3, +366,154.9818133,1.128000641,Damascenine,C10H13NO3, +367,241.1438845,11.14068205,"N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline",C10H13NO3, +368,306.9246344,0.579144872,N-Acetyldopamine,C10H13NO3, +369,92.02489323,17.01726923,"2-Phenyl-1,3-propanediol monocarbamate",C10H13NO3, +370,101.0239954,0.096183333,Metyrosine,C10H13NO3, +371,570.6192224,0.671598718,Tyrosine methylester,C10H13NO3, +372,568.6220362,0.673578333,"2-Isopropyl-3,5-dimethoxy-6-methylpyrazine",C10H16N2O2, +373,514.6566511,0.683264444,L-alpha-Amino-1H-pyrrole-1-hexanoic acid,C10H16N2O2, +374,152.9782618,0.608264744,"Fasoracetam; +NS 105",C10H16N2O2, +375,120.0564519,17.0155641,"Naphthalic anhydride; +1,8-Naphthalic anhydride",C12H6O3, +376,414.8578949,0.544834615,"N-Hexanoyl-L-homoserine lactone; +C6-HSL; +N-[(3S)-Tetrahydro-2-oxo-3-furanyl]-hexanamide",C10H17NO3, +377,284.8420963,0.078562821,Tussilagine,C10H17NO3, +378,94.00415712,17.01697436,N-Acetyltranexamic acid,C10H17NO3, +379,238.9103332,0.55981859,N-hexanoyl-L-Homoserine lactone,C10H17NO3, +380,334.9213304,0.641759615,6-octenoylglycine,C10H17NO3, +381,146.0232883,17.01761538,5-octenoylglycine,C10H17NO3, +382,320.8857893,0.069470513,4-octenoylglycine,C10H17NO3, +383,333.1703016,12.77116218,7-octenoylglycine,C10H17NO3, +384,189.1127374,10.58300064,2-octenoylglycine,C10H17NO3, +385,99.92539021,17.09478205,3-octenoylglycine,C10H17NO3, +386,180.9894542,0.05405,Ecgonine methyl ester,C10H17NO3, +387,136.8915588,0.697696154,Neotussilagine,C10H17NO3, +388,189.112661,9.793345513,"N-Hexanoyl-L-homoserine lactone; +C6-HSL; +N-[(3S)-Tetrahydro-2-oxo-3-furanyl]-hexanamide",C10H17NO3, +389,189.1126908,10.52179551,Tussilagine,C10H17NO3, +390,154.9280323,8.493290385,N-Acetyltranexamic acid,C10H17NO3, +391,135.030897,17.01526282,N-hexanoyl-L-Homoserine lactone,C10H17NO3, +392,92.94810412,0.689077778,6-octenoylglycine,C10H17NO3, +393,92.90681931,0.688643056,5-octenoylglycine,C10H17NO3, +394,444.8187587,0.079471154,4-octenoylglycine,C10H17NO3, +395,115.0033381,1.718399359,7-octenoylglycine,C10H17NO3, +396,501.2809858,12.85261859,2-octenoylglycine,C10H17NO3, +397,210.9223525,0.563647436,3-octenoylglycine,C10H17NO3, +398,179.0739723,9.115141026,Ecgonine methyl ester,C10H17NO3, +399,436.8406623,0.585026282,Neotussilagine,C10H17NO3, +400,230.9485558,0.548820513,"NG,NG'-dimethyl-L-arginine ",C8H18N4O2, +401,171.0303192,17.01701282,"NG,NG-dimethyl-L-arginine ",C8H18N4O2, +402,254.8524119,0.064933333,Arg-OEt,C8H18N4O2, +403,244.8970347,0.644917308,N2-Acetyl-L-aminoadipate,C8H13NO5, +404,296.8686345,7.995785897,N2-Acetyl-L-aminoadipate,C8H13NO5, +405,165.0552423,10.83487628,L-Acetylcarnitine,C9H17NO4, +406,170.0468951,17.01777564,N-lactoyl-Leucine,C9H17NO4, +407,139.9977945,0.847864103,Succinylmonocholine,C9H17NO4, +408,154.9977303,0.736538462,Acetyl-D-carnitine,C9H17NO4, +409,138.9066662,0.056137821,DL-Acetylcarnitine,C9H17NO4, +410,250.8593617,0.594937179,L-Glutamic acid n-butyl ester,C9H17NO4, +411,332.8689697,0.064029487,"2-Oxo-8-methylthiooctanoic acid; +8-Methylthio-2-octanoic acid",C9H16O3S, +412,89.01400618,17.01886538,Gentianamine,C11H11NO3, +413,124.026785,17.02158333,Swietenidin B,C11H11NO3, +414,224.8648362,0.636172222,N-(3-Hydroxypropyl)phthalimide,C11H11NO3, +415,109.0251584,17.01571795,Indolelactic acid,C11H11NO3, +416,157.0137569,0.731990385,Methyl 1-methoxy-1H-indole-3-carboxylate,C11H11NO3, +417,343.9947692,0.956711111,5-Methoxyindoleacetate,C11H11NO3, +418,377.0850365,0.742599359,Edulitine,C11H11NO3, +419,379.0821407,0.742067308,Cinnamoylglycine,C11H11NO3, +420,161.0452897,0.710910897,3-Indolehydracrylic acid,C11H11NO3, +421,387.1138735,0.799922436,"2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid",C10H10N2O3, +422,167.0207049,1.867382692,2-[(4-methoxyphenyl)formamido]acetic acid,C10H11NO4, +423,175.0245076,1.12759359,2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic acid,C10H11NO4, +424,179.0558142,0.724242949,2-{[hydroxy(2-methoxyphenyl)methylidene]amino}acetic acid,C10H11NO4, +425,124.0076995,0.679041026,3-Carbamoyl-2-phenylpropionic acid,C10H11NO4, +426,156.0664415,10.94239615,Hydroxyphenylacetylglycine,C10H11NO4, +427,229.0613181,11.50627885,"N-Benzyloxycarbonylglycine; +N-CBZ-glycine",C10H11NO4, +428,187.0069599,8.562299359,Methylsalicyluric acid,C10H11NO4, +429,146.045651,0.75885,Phosphocreatine,C4H10N3O5P, +430,341.1082813,0.8004,2-hydroxyoct-1-enoylglycine,C10H17NO4, +431,206.045507,10.06736987,3-hydroxyoct-1-enoylglycine,C10H17NO4, +432,232.0823645,8.568511538,4-hydroxyoct-1-enoylglycine,C10H17NO4, +433,218.1029163,6.5636275,1-hydroxyoct-2-enoylglycine,C10H17NO4, +434,206.1011081,7.673743182,3-hydroxyoct-2-enoylglycine,C10H17NO4, +435,303.1345985,11.50595769,3-hydroxyoct-7-enoylglycine,C10H17NO4, +436,173.0088521,0.954082692,3-hydroxyoct-3-enoylglycine,C10H17NO4, +437,101.0239894,0.717294872,5-hydroxyoct-4-enoylglycine,C10H17NO4, +438,181.0365254,6.154286957,4-hydroxyoct-5-enoylglycine,C10H17NO4, +439,214.0482007,0.686983333,2-hydroxyoct-5-enoylglycine,C10H17NO4, +440,128.9594595,0.647118939,4-hydroxyoct-6-enoylglycine,C10H17NO4, +441,404.1037315,0.765834167,7-hydroxyoct-3-enoylglycine,C10H17NO4, +442,89.0238231,0.801648077,6-hydroxyoct-3-enoylglycine,C10H17NO4, +443,466.1234087,0.708073333,4-hydroxyoct-2-enoylglycine,C10H17NO4, +444,133.0140658,1.066079487,3-hydroxyoct-5-enoylglycine,C10H17NO4, +445,143.0347154,0.737689103,2-hydroxyoct-6-enoylglycine,C10H17NO4, +446,135.0297685,0.822067949,4-hydroxyoct-7-enoylglycine,C10H17NO4, +447,632.2034485,0.836523333,7-hydroxyoct-5-enoylglycine,C10H17NO4, +448,280.1184261,10.06699551,6-hydroxyoct-6-enoylglycine,C10H17NO4, +449,121.0442654,2.280511594,6-hydroxyoct-5-enoylglycine,C10H17NO4, +450,191.019511,0.660223718,7-hydroxyoct-2-enoylglycine,C10H17NO4, +451,147.0296835,0.650409615,5-hydroxyoct-3-enoylglycine,C10H17NO4, +452,230.1392339,10.94244359,7-hydroxyoct-7-enoylglycine,C10H17NO4, +453,173.0088369,2.495890385,5-hydroxyoct-6-enoylglycine,C10H17NO4, +454,706.2405181,0.896991228,1-hydroxyoct-3-enoylglycine,C10H17NO4, +455,113.0240817,0.720564103,2-hydroxyoct-7-enoylglycine,C10H17NO4, +456,145.0140176,1.248375,6-hydroxyoct-4-enoylglycine,C10H17NO4, +457,117.0191084,2.316529487,5-hydroxyoct-7-enoylglycine,C10H17NO4, +458,421.0651772,0.763926667,6-hydroxyoct-1-enoylglycine,C10H17NO4, +459,129.0192121,0.721464103,5-hydroxyoct-5-enoylglycine,C10H17NO4, +460,225.0611804,0.709972436,2-hydroxyoct-2-enoylglycine,C10H17NO4, +461,158.0092462,8.551932667,6-hydroxyoct-2-enoylglycine,C10H17NO4, +462,195.0510237,7.374926282,6-hydroxyoct-7-enoylglycine,C10H17NO4, +463,89.02382629,1.233875,2-hydroxyoct-4-enoylglycine,C10H17NO4, +464,142.997917,0.968108974,1-hydroxyoct-4-enoylglycine,C10H17NO4, +465,226.9960051,0.971549242,3-hydroxyoct-4-enoylglycine,C10H17NO4, +466,178.0507205,7.992123718,3-hydroxyoct-6-enoylglycine,C10H17NO4, +467,129.0191827,2.616480128,5-hydroxyoct-1-enoylglycine,C10H17NO4, +468,145.0616807,0.713935507,7-hydroxyoct-1-enoylglycine,C10H17NO4, +469,111.0085621,1.926776923,1-hydroxyoct-7-enoylglycine,C10H17NO4, +470,378.0952161,10.06691533,5-hydroxyoct-2-enoylglycine,C10H17NO4, +471,171.0057553,0.684217308,2-hydroxyoct-3-enoylglycine,C10H17NO4, +472,264.9338196,0.632640278,7-hydroxyoct-6-enoylglycine,C10H17NO4, +473,73.02876964,0.74265641,1-hydroxyoct-6-enoylglycine,C10H17NO4, +474,119.0347795,0.761560256,4-hydroxyoct-3-enoylglycine,C10H17NO4, +475,118.9306717,0.674469167,4-hydroxyoct-4-enoylglycine,C10H17NO4, +476,99.00829715,0.932207692,1-hydroxyoct-5-enoylglycine,C10H17NO4, +477,556.1637848,0.708230833,7-hydroxyoct-4-enoylglycine,C10H17NO4, +478,191.0194716,1.108858974,Propenoylcarnitine,C10H17NO4, +479,189.0401841,2.554373077,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +480,719.2005005,0.716075833,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +481,280.9073319,0.652648077,"2-Amino-9,10-epoxy-8-oxodecanoic acid",C10H17NO4, +482,523.1429009,0.773613333,2-hydroxyoct-1-enoylglycine,C10H17NO4, +483,97.02897921,0.746353205,3-hydroxyoct-1-enoylglycine,C10H17NO4, +484,131.0347888,0.725466667,4-hydroxyoct-1-enoylglycine,C10H17NO4, +485,270.9856588,0.962705833,1-hydroxyoct-2-enoylglycine,C10H17NO4, +486,71.01308855,0.736539103,3-hydroxyoct-2-enoylglycine,C10H17NO4, +487,153.0191667,8.680627564,3-hydroxyoct-7-enoylglycine,C10H17NO4, +488,385.0982311,0.77420873,3-hydroxyoct-3-enoylglycine,C10H17NO4, +489,209.0298431,0.707284167,5-hydroxyoct-4-enoylglycine,C10H17NO4, +490,180.0523323,6.080483333,4-hydroxyoct-5-enoylglycine,C10H17NO4, +491,431.1034345,0.807177778,2-hydroxyoct-5-enoylglycine,C10H17NO4, +492,305.0120857,0.9501925,4-hydroxyoct-6-enoylglycine,C10H17NO4, +493,207.0506113,0.733344231,7-hydroxyoct-3-enoylglycine,C10H17NO4, +494,212.001924,8.12162381,6-hydroxyoct-3-enoylglycine,C10H17NO4, +495,111.0085652,0.948010897,4-hydroxyoct-2-enoylglycine,C10H17NO4, +496,348.8950112,0.651009615,3-hydroxyoct-5-enoylglycine,C10H17NO4, +497,155.0096173,1.173165942,2-hydroxyoct-6-enoylglycine,C10H17NO4, +498,752.2457397,0.915421667,4-hydroxyoct-7-enoylglycine,C10H17NO4, +499,172.9911674,7.082536667,7-hydroxyoct-5-enoylglycine,C10H17NO4, +500,132.03006,0.719062179,6-hydroxyoct-6-enoylglycine,C10H17NO4, +501,115.0398368,0.716302564,6-hydroxyoct-5-enoylglycine,C10H17NO4, +502,308.098262,0.80311,7-hydroxyoct-2-enoylglycine,C10H17NO4, +503,375.0695511,0.72357,5-hydroxyoct-3-enoylglycine,C10H17NO4, +504,228.9928908,0.956571429,7-hydroxyoct-7-enoylglycine,C10H17NO4, +505,125.0242348,0.738261538,5-hydroxyoct-6-enoylglycine,C10H17NO4, +506,200.1287107,10.41172333,1-hydroxyoct-3-enoylglycine,C10H17NO4, +507,219.0146108,0.982183974,2-hydroxyoct-7-enoylglycine,C10H17NO4, +508,195.0505971,0.708741026,6-hydroxyoct-4-enoylglycine,C10H17NO4, +509,332.9213217,0.644376984,5-hydroxyoct-7-enoylglycine,C10H17NO4, +510,455.1012761,0.791944444,6-hydroxyoct-1-enoylglycine,C10H17NO4, +511,105.0189239,0.830084615,5-hydroxyoct-5-enoylglycine,C10H17NO4, +512,181.0504184,7.524696154,2-hydroxyoct-2-enoylglycine,C10H17NO4, +513,83.01319152,0.73660641,6-hydroxyoct-2-enoylglycine,C10H17NO4, +514,164.0714695,6.153730159,6-hydroxyoct-7-enoylglycine,C10H17NO4, +515,120.9278158,0.674429167,2-hydroxyoct-4-enoylglycine,C10H17NO4, +516,495.1116707,0.7700825,1-hydroxyoct-4-enoylglycine,C10H17NO4, +517,852.2981662,0.838765,3-hydroxyoct-4-enoylglycine,C10H17NO4, +518,207.0142664,0.861063492,3-hydroxyoct-6-enoylglycine,C10H17NO4, +519,126.9045549,0.791405128,5-hydroxyoct-1-enoylglycine,C10H17NO4, +520,147.0449143,11.47847756,7-hydroxyoct-1-enoylglycine,C10H17NO4, +521,152.9956198,0.756251282,1-hydroxyoct-7-enoylglycine,C10H17NO4, +522,447.1350226,0.8246525,5-hydroxyoct-2-enoylglycine,C10H17NO4, +523,131.0712143,7.687237179,2-hydroxyoct-3-enoylglycine,C10H17NO4, +524,243.0616718,1.494294167,7-hydroxyoct-6-enoylglycine,C10H17NO4, +525,159.0296556,0.720272436,1-hydroxyoct-6-enoylglycine,C10H17NO4, +526,326.0596243,7.68511746,4-hydroxyoct-3-enoylglycine,C10H17NO4, +527,128.035185,0.715944231,4-hydroxyoct-4-enoylglycine,C10H17NO4, +528,193.0349046,0.657130769,1-hydroxyoct-5-enoylglycine,C10H17NO4, +529,149.0452633,0.751566026,7-hydroxyoct-4-enoylglycine,C10H17NO4, +530,209.0662041,0.825612179,Propenoylcarnitine,C10H17NO4, +531,189.0027168,8.567332051,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +532,439.0849506,0.854508333,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +533,188.0349411,7.722590152,"2-Amino-9,10-epoxy-8-oxodecanoic acid",C10H17NO4, +534,189.003649,1.173565385,Val Val,C10H20N2O3, +535,188.9860584,6.574693333,Valyl-Valine,C10H20N2O3, +536,365.0354696,0.958758333,O-propanoyl-D-carnitine,C10H19NO4, +537,332.1111617,11.47534551,Propionyl-L-carnitine,C10H19NO4, +538,181.0364838,5.628487778,(±)-Propionylcarnitine,C10H19NO4, +539,513.1222137,0.710903333,Propionylcarnitine,C10H19NO4, +540,371.1217758,11.5127575,N-(3-carboxypropanoyl)-N-hydroxycadaverine,C9H18N2O4, +541,274.0884842,7.672421667,Serylisoleucine,C9H18N2O4, +542,298.1265293,10.94155556,Serylleucine,C9H18N2O4, +543,525.1404785,0.798491667,Threoninyl-Valine,C9H18N2O4, +544,533.1714666,0.838477273,Meprobamate,C9H18N2O4, +545,130.9573751,0.672258974,L-Lysopine,C9H18N2O4, +546,165.0401239,0.718117308,Leucyl-Serine,C9H18N2O4, +547,115.0033754,1.098502564,Isoleucyl-Serine,C9H18N2O4, +548,211.0010453,0.928582,Pantothenamide,C9H18N2O4, +549,281.0145436,0.959248333,Valyl-Threonine,C9H18N2O4, +550,309.1121005,5.916085833,Ile Ser,C9H18N2O4, +551,147.0296448,1.558613462,Ser Leu,C9H18N2O4, +552,405.0277908,1.930336667,Ser Ile,C9H18N2O4, +553,469.0203646,0.796124167,Thr Val,C9H18N2O4, +554,177.0401429,0.793479487,Leu Ser,C9H18N2O4, +555,111.0085858,2.456547436,"D-Lysopine; +N2-(D-1-Carboxyethyl)-L-lysine; +Lysopine",C9H18N2O4, +556,310.9781342,1.956467949,Val Thr,C9H18N2O4, +557,348.105748,10.06622333,Meprobamate,C9H18N2O4, +558,254.9045835,0.701137179,"9,9-dimethoxy-nonanoic acid",C11H22O4, +559,180.0662554,3.384525758,N-Acetyl-D-hexosamine,C8H15NO6, +560,115.0034229,1.023912179,"N-Acetyl-D-allosamine; +2-Acetamido-2-deoxy-D-allopyranose",C8H15NO6, +561,416.8827534,0.647760833,"N-Acetyl-D-gulosamine; +2-Acetamido-2-deoxy-D-gulopyranose",C8H15NO6, +562,323.0281152,1.20395873,N-Acetyl-alpha-D-glucosamine,C8H15NO6, +563,210.9497218,0.588869231,"N-Acetyl-D-talosamine; +2-Acetamido-2-deoxy-D-talopyranose",C8H15NO6, +564,170.0915062,6.1519275,"N-Acetyl-D-mannosamine; +2-Acetamido-2-deoxy-D-mannose",C8H15NO6, +565,163.039787,10.03022179,"N-Acetyl-L-idosamine; +2-Acetamido-2-deoxy-L-idopyranose",C8H15NO6, +566,551.1457255,0.714660833,"N-Acetyl-L-altrosamine; +2-Acetamido-2-deoxy-L-altropyranose",C8H15NO6, +567,85.02889107,0.772625641,N-Acetylgalactosamine,C8H15NO6, +568,103.0397058,2.216187821,N-Acetylmannosamine,C8H15NO6, +569,186.0534686,7.921940385,N-Acetyl-D-glucosamine,C8H15NO6, +570,533.1355858,0.724986667,N-Acetyl-b-D-galactosamine,C8H15NO6, +571,129.0556084,7.357299359,Avenic acid B,C8H15NO6, +572,332.0956429,6.563630833,Aldehydo-N-acetyl-D-glucosamine,C8H15NO6, +573,164.9443172,0.589378205,Aldehydo-N-acetyl-D-mannosamine,C8H15NO6, +574,346.0550234,1.6681825,beta-N-Acetylglucosamine,C8H15NO6, +575,423.0323189,0.733560833,N-Acetylmannosamine,C8H15NO6, +576,85.02891895,2.449904487,N-Acetylhexosamine,C8H15NO6, +577,294.9829113,1.177738235,N-Acetyl-ß-D-mannosamine,C8H15NO6, +578,152.0020415,0.8262825,"N-Acetyl-D-galactosamine; +N-Acetyl-D-chondrosamine; +2-Acetamido-2-deoxy-D-galactose",C8H15NO6, +579,227.0909066,9.671863462,"(10aS)-10,10a-Dihydrophenazine-1-carboxylate",C13H10N2O2, +580,352.0408699,8.580890833,"5,10-Dihydrophenazine-1-carboxylate",C13H10N2O2, +581,186.0863209,3.381143333,Porphobilinogen,C10H14N2O4, +582,212.9205935,0.6561525,Carbidopa,C10H14N2O4, +583,243.0616779,2.8742425,"L-Arogenate; +L-Arogenic acid; +Pretyrosine",C10H13NO5, +584,142.0658962,11.50569333,"Torcitabine; +L-dC; +2'-Deoxy-beta-L-cytidine; +beta-L-2'-Deoxycytidine",C9H13N3O4, +585,117.0555523,5.984462821,2-Deoxycytidine,C9H13N3O4, +586,417.1244621,0.781158333,Oxabetrinil,C12H12N2O3, +587,302.1003029,0.771786667,Nalidixic Acid,C12H12N2O3, +588,194.045655,7.281244,Phenobarbital,C12H12N2O3, +589,286.0903549,6.563574167,N-Formyl-D-kynurenine,C11H12N2O4, +590,133.0504395,0.768559615,L-Formylkynurenine,C11H12N2O4, +591,261.0078545,10.00157917,N'-Formylkynurenine,C11H12N2O4, +592,337.0770056,1.265896667,"N,N-Dihydroxy-L-tryptophan",C11H12N2O4, +593,796.2354187,0.931968333,N-Carboxytocainide,C12H16N2O3, +594,299.0878844,1.418410833,Phe Ala,C12H16N2O3, +595,898.3037598,0.935703333,Ala Phe,C12H16N2O3, +596,111.0197824,1.224385256,Alanyl-DL-Phenylalanine,C12H16N2O3, +597,139.0034089,0.755541026,Carbetamide,C12H16N2O3, +598,421.1359812,8.076585833,N-Acetyl-5-methoxykynuramine,C12H16N2O3, +599,168.0176807,1.86623,Phenylalanyl-Alanine,C12H16N2O3, +600,186.0557545,11.50544917,O-Desmethyl-lacosamide,C12H16N2O3, \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index bc70223..e13c570 100644 --- a/nextflow.config +++ b/nextflow.config @@ -68,7 +68,7 @@ params bs = "1" // Whether do unknown search or not - unknown_search = "0" + unknown_search = "1" // Use singularity? container = "Docker" @@ -87,8 +87,8 @@ params mzmine_dir = "MZmine-2.53-Linux/" // Change the following file location (customized library for matching metabolites) to the location on your machine - pos_library = "Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv" - neg_library = "Negative_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv" + pos_library = "positive_library.csv" + neg_library = "negative_library.csv" pos_config = "pos_config.xml" neg_config = "neg_config.xml" diff --git a/positive_library.csv b/positive_library.csv new file mode 100644 index 0000000..3e41297 --- /dev/null +++ b/positive_library.csv @@ -0,0 +1,668 @@ +ID,M/Z,Retention,Name,Formula, +1,246.1694521,8.023037821,"Isobutyronitrile; +2-Methylpropanenitrile",C4H7N, +2,166.0860035,11.48100385,1-Pyrrolinium,C4H7N, +3,116.0704557,0.846126923,3-Buten-1-amine,C4H9N, +4,166.0860106,6.141599359,Pyrrolidine,C4H9N, +5,104.1068571,0.805594231,(R)-2-Methylpyrrolidine,C5H11N, +6,120.0806283,11.48166923,Piperidine,C5H11N, +7,258.1093449,0.756019565,Piperidine,C5H11N, +8,132.0765357,0.892363462,(R)-2-Methylpyrrolidine,C5H11N, +9,184.0730058,0.716339394,Cytosine,C4H5N3O, +10,208.1157961,7.677662667,Selenium Sulfide,SSe, +11,162.112132,0.932117308,4-Carboxypyrazole,C4H4N2O2, +12,114.0661265,0.913475,Uracil,C4H4N2O2, +13,191.0890993,7.674655797,Maleic hydrazide,C4H4N2O2, +14,147.0760517,0.719330128,Indole,C8H7N, +15,122.9243673,0.661966667,Benzeneacetonitrile,C8H7N, +16,204.1226486,4.256833974,4-Ethynylaniline,C8H7N, +17,148.0600886,0.748479487,Thymine,C5H6N2O2, +18,432.1699427,0.713699167,Imidazole-4-acetate,C5H6N2O2, +19,132.1017289,2.492687179,1H-Imidazole-1-acetic acid,C5H6N2O2, +20,181.071556,6.995537333,"D-2-Aminohexano-6-lactam; +(R)-2-Aminohexano-6-lactam",C6H12N2O, +21,156.076515,0.688547222,"L-Lysine 1,6-lactam; +L-2-Aminohexano-6-lactam; +L-alpha-Aminocaprolactam; +(S)-2-Aminohexano-6-lactam",C6H12N2O, +22,130.0496881,0.739922436,(S)-Piperidine-2-carboxamide,C6H12N2O, +23,126.0216976,0.696998413,1-Piperidine carboxylic acid,C6H11NO2, +24,138.1218197,2.495705797,3-Acetamidobutanal,C6H11NO2, +25,219.0260612,0.6809675,N-Methyl-L-Proline ,C6H11NO2, +26,198.1059934,7.959096,L-trans-4-Methyl-2-pyrrolidinecarboxylic acid,C6H11NO2, +27,195.087599,7.971248718,N4-Acetylaminobutanal,C6H11NO2, +28,205.0968874,11.507078,Pipecolic acid,C6H11NO2, +29,172.1059828,6.13961,(2E)-Decenoyl-ACP,C6H11NO2, +30,232.1538444,7.463600641,L-Pipecolic acid,C6H11NO2, +31,163.0597186,0.769923077,2-Pyrrolidineacetic acid,C6H11NO2, +32,142.164537,2.454765833,Vigabatrin,C6H11NO2, +33,249.0864433,11.50875192,D-Pipecolic acid,C6H11NO2, +34,135.095488,0.889878846,trans-3-Aminocyclopentane-1-carboxylic acid,C6H11NO2, +35,366.1383232,0.8729425,Nipecotic Acid,C6H11NO2, +36,325.1118996,0.730150833,"(3R)-beta-Leucine; +(3R)-3-Amino-4-methylpentanoic acid; +(3R)-3-Amino-4-methylvaleric acid",C6H13NO2, +37,182.0808876,10.06828462,"D-Isoleucine; +(2R,3R)-2-Amino-3-methylvaleric acid",C6H13NO2, +38,180.0652091,7.993941304,"beta-Alaninebetaine; +beta-Alanine betaine; +Propiobetaine; +Trimethylalanine",C6H13NO2, +39,188.0702333,11.50832431,D-allo-Isoleucine,C6H13NO2, +40,169.0353345,1.861388889,6-amino-hexanoic acid,C6H13NO2, +41,343.1224213,0.743619167,L-Norleucine,C6H13NO2, +42,182.0809322,3.368653846,3-Aminocaproic acid,C6H13NO2, +43,215.0157031,1.916875641,L-Isoleucine ,C6H13NO2, +44,220.1174828,6.563205128,2-Amino-4-methylpentanoic acid,C6H13NO2, +45,490.1755211,0.744845,N-methylvaline,C6H13NO2, +46,216.0627484,0.697861905,L-Leucine,C6H13NO2, +47,130.0861278,10.94364551,D-Leucine,C6H13NO2, +48,90.05484739,0.715858333,L-Alloisoleucine,C6H13NO2, +49,120.0805916,6.142970513,Beta-Leucine,C6H13NO2, +50,274.0912209,0.826819167,(±)-erythro-Isoleucine,C6H13NO2, +51,72.0807981,1.109186538,N-(2-Hydroxyethyl)-morpholine,C6H13NO2, +52,205.0970759,7.680287179,6-Deoxyfagomine,C6H13NO2, +53,181.0714039,7.416321429,"N,N-Diethylglycine",C6H13NO2, +54,91.03890447,0.73771859,"L-Alanine, N-propyl-",C6H13NO2, +55,708.2543419,0.877659804,1-nitrohexane,C6H13NO2, +56,292.1017349,0.829352667,2S-Amino-3S-methylpentanoic acid,C6H13NO2, +57,129.0180686,1.915816026,1-deoxy-1-(N6-lysino)-D-fructose,C4H7NO4, +58,146.1173057,1.276577536,D-Aspartic acid,C4H7NO4, +59,462.1803982,0.721375,Iminodiacetic acid ,C4H7NO4, +60,123.0551038,1.635095513,L-Aspartic acid,C4H7NO4, +61,105.0333991,7.990560897,"1,4-Dideoxy-1,4-Imino-D-Arabinitol",C5H11NO3, +62,124.9223835,0.661469167,3-Hydroxynorvaline,C5H11NO3, +63,150.0580082,1.409031159,L-O-Methylthreonine,C5H11NO3, +64,188.1008838,3.367518182,L-2-Amino-5-hydroxypentanoic acid,C5H11NO3, +65,210.0603178,0.954496825,"1,4-Dideoxy-1,4-imino-D-ribitol",C5H11NO3, +66,132.1017229,2.197863462,N-Lactoyl ethanolamine,C5H11NO3, +67,112.0504975,1.619811806,N-Hydroxy-L-valine,C5H11NO3, +68,218.1382887,6.556051923,Trigonelline,C7H7NO2, +69,634.2175613,0.82724,2-Aminobenzoic acid,C7H7NO2, +70,210.0604462,1.918061538,m-Aminobenzoic acid,C7H7NO2, +71,120.0653233,0.724571154,4-Aminobenzoic acid ,C7H7NO2, +72,190.9115623,0.657495,Salicylamide,C7H7NO2, +73,134.0445711,8.583979545,2-Pyridylacetic acid,C7H7NO2, +74,177.0389558,1.186629333,3-Pyridylacetic acid,C7H7NO2, +75,126.1008555,6.140762667,Methyl nicotinate,C7H7NO2, +76,188.0703842,7.680775,2-Nitrotoluene,C7H7NO2, +77,112.8955757,0.6788725,2-Pyridylacetic acid,C7H7NO2, +78,183.0510056,6.12398,3-Nitrotoluene,C7H7NO2, +79,86.09640008,2.493007051,"4-Nitrotoluene; +1-Methyl-4-nitrobenzene",C7H7NO2, +80,512.1964569,0.803796667,Salicylamide,C7H7NO2, +81,106.0497461,0.69359058,(E)-Urocanic acid,C6H6N2O2, +82,264.1184539,1.067165833,Nicotinamide N-oxide,C6H6N2O2, +83,175.0233899,1.917290385,2-Aminonicotinic acid,C6H6N2O2, +84,132.1017001,10.94409551,Urocanic acid,C6H6N2O2, +85,91.1131649,2.493053333,5-Oxo-2(5H)-isoxazolepropanenitrile,C6H6N2O2, +86,244.0919748,1.621375362,"4-Nitroaniline; +p-Nitroaniline; +4-Nitrobenzeneamine",C6H6N2O2, +87,247.1435951,8.038926667,para-Benzoquinone dioxime,C6H6N2O2,Compound Discoverer Duffy +88,204.0861587,0.808499359,Acipimox (5-methylpyrazine-2-carboxylic acid),C6H6N2O2, +89,255.0968895,1.432761667,methyl 4-Pyrimidine Carboxylate,C6H6N2O2, +90,193.0340479,1.919046377,2-Pyrimidine Acetic Acid,C6H6N2O2, +91,246.1078917,1.100463333,methyl 2-Pyrimidine Carboxylate,C6H6N2O2, +92,260.1850638,9.007314744,D-Proline betaine,C7H13NO2, +93,260.1137163,0.7592,"(E)-4-(Trimethylammonio)but-2-enoate; +Crotono-betaine; +Crotonobetaine",C7H13NO2, +94,327.1305168,11.50677583,Proline betaine,C7H13NO2, +95,162.0757842,0.898316667,L-2-Amino-3-methylenehexanoic acid,C7H13NO2, +96,229.1793586,12.25248077,"3beta,6beta-Dihydroxynortropane",C7H13NO2, +97,123.0551029,1.430317949,1-Aminocyclohexanecarboxylic acid,C7H13NO2, +98,147.028571,1.917504487,Hydroxycyclohexane-carboxylic Acid,C7H12O3, +99,160.1329117,2.7637525,"7-Oxoheptanoic acid; +7-Ketoheptanoic acid",C7H12O3, +100,247.0919574,1.002916667,trans-4-Hydroxycyclohexanecarboxylate,C7H12O3, +101,144.1016914,1.022653205,(S)-2-aceto-2-hydroxy-butanoic acid,C7H12O3, +102,132.0652373,0.730542949,isopropyl 3-hydroxybut-2-enoate,C7H12O3, +103,310.1121702,0.803107576,Methyl (R)-3-methyl-2-oxopentanoate,C7H12O3, +104,114.8929737,0.6788725,4-Hydroxycyclohexylcarboxylic acid,C7H12O3, +105,246.1078498,1.203953333,Botryodiplodin,C7H12O3, +106,268.1033669,5.717174306,Tetrahydrofurfuryl acetate,C7H12O3, +107,373.6038132,0.956836667,Ethyl levulinate,C7H12O3, +108,165.0543771,10.07054936,2-Keto-n-heptylic acid,C7H12O3, +109,129.0654764,0.863157051,n-valeryl acetic acid,C7H12O3, +110,186.1121175,1.528370667,3-butyrl propionic acid,C7H12O3, +111,242.9248996,0.645466667,4-propionyl butyric acid,C7H12O3, +112,324.0582997,1.044428333,5-aceto valeric acid,C7H12O3, +113,162.1103465,7.675242361,2S-Hydroxy-2-isopropylbutano-3S-lactone,C7H12O3, +114,212.00737,1.918580833,2-Hydroxyparaconate,C5H6O5, +115,197.0662116,7.251454444,Oxaloacetate 4-methyl ester,C5H6O5, +116,170.091828,0.69851859,"5-Hydroxy-2,4-dioxopentanoate",C5H6O5, +117,207.1096878,7.675324167,"Dehydro-D-arabinono-1,4-lactone; +(5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one",C5H6O5, +118,96.15919685,2.453856667,Methyloxaloacetate,C5H6O5, +119,139.0024675,1.919104861,Oxoglutaric acid,C5H6O5, +120,159.0914154,11.508885,3-Oxoglutaric acid,C5H6O5, +121,130.0860919,1.213623077,Penicillamine,C5H11NO2S, +122,257.210513,13.49233718,"D-Methionine; +D-2-Amino-4-(methylthio)butyric acid",C5H11NO2S, +123,247.1898014,12.24921417,L-Methionine,C5H11NO2S, +124,141.1581234,2.457436667,Racemethionine,C5H11NO2S, +125,70.06515406,0.844019872,Penicillamine,C5H11NO2S, +126,153.0655027,5.020344444,1-Methylhypoxanthine ,C6H6N4O, +127,162.0757317,1.194037821,7-Methylhypoxanthine,C6H6N4O, +128,215.0155956,0.956230769,Methyl isopentyl disulfide,C6H14S2, +129,136.0755293,10.06723782,Diisopropyl disulfide,C6H14S2, +130,167.0559826,6.293023485,Dipropyl disulfide,C6H14S2, +131,298.1138687,6.6495225,"1,6-Hexanedithiol",C6H14S2, +132,133.0734569,0.895357576,Butyl ethyl disulfide,C6H14S2, +133,132.0774136,7.674811667,Methyl pentyl disulfide,C6H14S2, +134,388.1802376,0.719028333,xi-1-(Propylthio)-1-propanethiol,C6H14S2, +135,106.950456,0.647332576,3-Nitrophenylhydrazine,C6H7N3O2, +136,184.0983528,12.2508,"1,2-Diamino-4-nitrobenzene",C6H7N3O2, +137,454.1544452,0.834981667,"1,4-Diamino-2-nitrobenzene",C6H7N3O2, +138,166.0720033,2.617815152,"2,5-Furandicarboxylic acid",C6H4O5, +139,157.0129603,1.915564667,Orotic acid,C5H4N2O4, +140,305.148732,11.50802,"Uracil 5-carboxylate; +Uracil 5-carboxylic acid; +5-Carboxyuracil",C5H4N2O4, +141,173.0206574,0.706326282,(S)-Homostachydrine,C8H15NO2, +142,152.0564321,1.5108,Tranexamic Acid,C8H15NO2, +143,147.0659369,7.669430667,"N,N-diethyl-3-hydroxybut-2-enamide",C8H15NO2, +144,221.0236871,0.681141667,Lentiginosine,C8H15NO2, +145,275.2211097,13.485175,Homostachydrine,C8H15NO2, +146,167.0559847,6.116881481,3-Hydroxystachydrine,C7H13NO3, +147,133.0315881,1.407071429,"Calystegin A3; +Calystegine A3",C7H13NO3, +148,136.0755142,3.366640385,N-isovalerylglycine,C7H13NO3, +149,185.1281184,6.949797727,Methyl N-butyrylglycine,C7H13NO3, +150,113.0343649,2.863629487,Isobutyrylglycine methyl ester,C7H13NO3, +151,186.0757963,0.745564103,Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,C7H13NO3, +152,264.1183624,0.901493333,Calystegine A7,C7H13NO3, +153,282.1188669,3.632777333,Turicine,C7H13NO3, +154,232.1538233,7.369637179,Valerylglycine,C7H13NO3, +155,86.09641056,2.199192949,Betonicine,C7H13NO3, +156,350.2063835,11.51556,Medicanine,C7H13NO3, +157,446.1857061,0.796386667,3-Dehydrocarnitine,C7H13NO3, +158,148.0965411,1.193327564,N-Acetylvaline,C7H13NO3, +159,171.0744446,3.365698333,2-Methylbutyrylglycine,C7H13NO3, +160,168.0652583,1.886732051,5-Acetamidovalerate,C7H13NO3, +161,130.0649086,11.50637372,4-Hydroxystachydrine,C7H13NO3, +162,182.0669907,6.075394167,Calystegin A3,C7H13NO3, +163,166.052647,0.771430435,Isovalerylglycine,C7H13NO3, +164,190.0829948,7.6758725,Calystegine A6,C7H13NO3, +165,336.5855197,0.840734167,3-Hydroxystachydrine,C7H13NO3, +166,274.0912577,0.933623333,"Calystegin A3; +Calystegine A3",C7H13NO3, +167,403.1547854,0.735778333,N-isovalerylglycine,C7H13NO3, +168,288.119833,11.47655933,Methyl N-butyrylglycine,C7H13NO3, +169,335.0628889,1.092395833,Isobutyrylglycine methyl ester,C7H13NO3, +170,458.1856781,0.840996667,Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate,C7H13NO3, +171,212.8513441,0.674593182,Calystegine A7,C7H13NO3, +172,176.0914436,10.94361933,Turicine,C7H13NO3, +173,90.05490083,0.887273077,Valerylglycine,C7H13NO3, +174,166.0720241,6.649100833,Betonicine,C7H13NO3, +175,294.1822012,7.817125,Medicanine,C7H13NO3, +176,231.0758915,11.50815417,3-Dehydrocarnitine,C7H13NO3, +177,196.8775089,0.654598333,N-Acetylvaline,C7H13NO3, +178,160.0446724,6.994308974,2-Methylbutyrylglycine,C7H13NO3, +179,198.1139472,13.47883819,5-Acetamidovalerate,C7H13NO3, +180,357.2123115,6.95467,4-Hydroxystachydrine,C7H13NO3, +181,145.5126103,1.93292197,Calystegin A3,C7H13NO3, +182,105.0483818,2.273103333,Isovalerylglycine,C7H13NO3, +183,304.1147629,10.06831,Calystegine A6,C7H13NO3, +184,119.0712843,7.675166667,2-Aminooctanoic acid,C8H17NO2, +185,115.0632687,0.911294167,Pregabalin,C8H17NO2, +186,183.0509865,5.607362121,3-Aminooctanoic acid,C8H17NO2, +187,147.0993431,7.675448333,DL-2-Aminooctanoic acid,C8H17NO2, +188,164.0703959,11.48086154,8-Aminooctanoic acid,C8H17NO2, +189,157.0120332,1.070522436,1-Methylguanine,C6H7N5O, +190,112.0504554,1.042267391,N2-Methylguanine,C6H7N5O, +191,174.9377178,0.648328333,3-Methylguanine,C6H7N5O, +192,134.0930447,7.674300833,7-Methylguanine,C6H7N5O, +193,139.0024719,2.47862,6-O-Methylguanine,C6H7N5O, +194,189.1229972,1.310584921,Uric acid,C5H4N4O3, +195,255.0969013,1.156924167,Phosphodimethylethanolamine,C4H12NO4P, +196,142.0954922,3.364349333,4-hydroperoxy 2-Nonenal,C9H16O3, +197,266.1632449,12.24836833,"5(6)-Pentyl-1,4-dioxan-2-one",C9H16O3, +198,153.0256683,10.06700238,9-oxo-nonanoic acid,C9H16O3, +199,197.128055,7.582639167,"5-Pentyl-1,4-dioxan-2-one",C9H16O3, +200,163.0943237,7.677815,3-Methylbutyl 3-oxobutanoate,C9H16O3, +201,173.9876901,1.932797727,Butyl levulinate,C9H16O3, +202,164.5336964,11.51093167,2-Methylpropyl 3-hydroxy-2-methylidenebutanoate,C9H16O3, +203,256.0785049,8.581964167,Butyl 3-hydroxy-2-methylidenebutanoate,C9H16O3, +204,384.1488543,0.8545675,"6-Pentyl-1,4-dioxan-2-one",C9H16O3, +205,111.0078035,1.917973718,4-hydroperoxynonenal ,C9H16O3, +206,157.0128583,2.476169565,Tetrahydrofurfuryl butyrate,C9H16O3, +207,223.0919844,0.754042361,cis-3-Hexenyl lactate,C9H16O3, +208,180.0653078,10.07093182,7-methyl-4-oxo-octanoic acid,C9H16O3, +209,134.0806008,0.891949359,7-methyl-6-oxo-octanoic acid,C9H16O3, +210,222.0967044,0.817075,3-oxo-nonanoic acid,C9H16O3, +211,154.5178532,1.930149167,8-oxo-nonanoic acid,C9H16O3, +212,135.5597034,10.94454,7-methyl-3-oxooctanoic acid,C9H16O3, +213,150.0545856,1.884660667,n-heptanoyl acetic acid,C9H16O3, +214,126.554481,10.94130079,3-caproyl propionic acid,C9H16O3, +215,326.8858251,0.651010833,4-n-valeryl butyric acid,C9H16O3, +216,104.0527243,1.408274167,n-butyrl n-valeric acid,C9H16O3, +217,240.1065788,3.093689167,6-propionyl n-caproic acid,C9H16O3, +218,384.1140252,7.099204167,9-hydroxy-5Z-nonenoic acid,C9H16O3, +219,209.0916546,6.373630833,"(3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +220,151.0612232,6.68967,"(3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +221,330.058859,6.077805,"(4R,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +222,326.1450798,6.826899167,"(4S,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane",C9H16O3, +223,164.0563889,3.262692424,2-Oxoarginine,C6H11N3O3, +224,203.1498268,0.985435,2-Oxoarginine,C6H11N3O3, +225,259.1031917,3.158945833,"Dehydroascorbate; +Dehydroascorbic acid; +L-Dehydroascorbate; +L-Dehydroascorbic acid",C6H6O6, +226,93.05457972,0.788350641,Dehydroascorbic acid,C6H6O6, +227,164.1162243,0.931810833,cis-Aconitic acid,C6H6O6, +228,175.0708022,0.772757018,trans-Aconitic acid,C6H6O6, +229,245.0762337,1.486019167,"Dehydroascorbate; +Dehydroascorbic acid; +L-Dehydroascorbate; +L-Dehydroascorbic acid",C6H6O6, +230,308.0203187,1.91718,Dehydroascorbic acid,C6H6O6, +231,105.1039484,0.803625833,cis-Aconitic acid,C6H6O6, +232,162.0309283,10.07152727,trans-Aconitic acid,C6H6O6, +233,163.5852993,12.25274058,Hydroxymethyl indol-3-yl ketone,C10H9NO2, +234,132.0442313,7.514026667,Indoleacetic acid,C10H9NO2, +235,116.0341538,8.580572464,5-Hydroxyindoleacetaldehyde,C10H9NO2, +236,362.0957909,0.811511667,1-Methoxy-1H-indole-3-carboxaldehyde,C10H9NO2, +237,254.1605003,6.400795,Gentianine,C10H9NO2, +238,240.1014145,6.692605,"(Indol-3-yl)glycolaldehyde; +3-Indoleglycolaldehyde",C10H9NO2, +239,271.0918434,6.226060833,"NH2Mec; +7-Amino-4-methylcoumarin",C10H9NO2, +240,246.1694566,8.149695513,"N-Acetylindoxyl; +Acetylindoxyl",C10H9NO2, +241,173.53894,10.06962917,"3-Methyl-quinolin-2,8-diol",C10H9NO2, +242,146.0597507,11.50165347,"2-Methylquinoline-3,4-diol",C10H9NO2, +243,241.1540504,6.010975833,Argininic acid,C6H13N3O3, +244,153.0655134,5.350807143,Citrulline,C6H13N3O3, +245,262.1278586,5.990361538,"3-(Carboxycarbonylamino)-L-alanine; +N3-Oxalyl-L-2,3-diaminopropanoate; +L-alpha-Amino-beta-oxalylaminopropionic acid; +beta-ODAP",C5H8N2O5, +246,151.543995,11.51323413,N-Carbamoyl-DL-aspartic acid,C5H8N2O5, +247,154.0334458,11.48272372,Ureidosuccinic acid,C5H8N2O5, +248,86.09637653,10.94339872,L-3-Amino-2-(oxalylamino)propanoic acid,C5H8N2O5, +249,137.0456039,6.024972436,L-2-Amino-3-(oxalylamino)propanoic acid,C5H8N2O5, +250,177.6009606,13.485175,"1,2-Dehydrosalsolinol",C10H11NO2, +251,188.0702965,8.039705,5-Hydroxytryptophol,C10H11NO2, +252,175.1074206,0.973504348,"N,N-dimethylindoliumolate",C10H11NO2, +253,254.1355438,10.94474083,Plantagonine,C10H11NO2, +254,160.0965347,3.511219231,5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol,C10H11NO2, +255,190.0495739,7.741444928,2-Propenyl 2-aminobenzoate,C10H11NO2, +256,191.038557,0.815441667,MDAI,C10H11NO2, +257,291.0104804,0.956463158,"1,2-Dehydrosalsolinol",C10H11NO2, +258,201.0156055,0.662121667,5-Hydroxytryptophol,C10H11NO2, +259,163.0521152,11.51016349,"N,N-dimethylindoliumolate",C10H11NO2, +260,138.0128403,8.582168333,Plantagonine,C10H11NO2, +261,168.561994,7.959443333,5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol,C10H11NO2, +262,257.1125931,5.948053333,2-Propenyl 2-aminobenzoate,C10H11NO2, +263,413.1406738,7.606553333,MDAI,C10H11NO2, +264,327.116527,0.731550833,2-Aminobenzoylacetate,C9H9NO3, +265,137.5151403,1.177198551,"N-Acetylanthranilate; +2-(Acetylamino)-benzoic acid; +N-Acetylanthranilic acid",C9H9NO3, +266,284.0982434,6.133496667,"5,8-Dihydroxy-3,4-dihydrocarbostyril",C9H9NO3, +267,238.0915888,1.918104487,p-Acetaminobenzoic acid,C9H9NO3, +268,196.0391004,7.992215333,"2,5,6-Trihydroxy-5,6-dihydroquinoline",C9H9NO3, +269,246.1078357,2.401260526,Methyl n-formylanthranilate,C9H9NO3, +270,154.5180861,0.957689474,1-(4-Methoxyphenyl)-2-nitroethylene,C9H9NO3, +271,326.073934,1.30106,3-Succinoylpyridine,C9H9NO3, +272,195.076162,6.808255,Hippuric acid,C9H9NO3, +273,460.2016006,1.110820833,Adrenochrome,C9H9NO3, +274,265.1178099,8.015794167,5-Hydroxyisourate,C5H4N4O4, +275,345.126982,0.743921667,5-Hydroxyisourate,C5H4N4O4, +276,152.0563998,6.135311667,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +277,175.0234295,2.480880667,PRIMA-1,C9H15NO3, +278,507.6438532,0.832534167,4-Hepteneoylglycine,C9H15NO3, +279,381.5900986,0.956536667,3-Hepteneoylglycine,C9H15NO3, +280,147.1126171,0.6150775,5-Hepteneoylglycine,C9H15NO3, +281,226.0704353,10.06850333,2-Hepteneoylglycine,C9H15NO3, +282,132.0290321,8.582166667,Pseudoecgonine,C9H15NO3, +283,132.0805378,11.50871083,Ecgonine,C9H15NO3, +284,155.012484,7.9931425,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +285,166.0529911,1.400782576,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +286,348.0694505,1.657373333,PRIMA-1,C9H15NO3, +287,533.1541885,0.803140833,4-Hepteneoylglycine,C9H15NO3, +288,144.1017012,6.371128846,3-Hepteneoylglycine,C9H15NO3, +289,727.2276426,0.94641,5-Hepteneoylglycine,C9H15NO3, +290,187.0863636,11.50764417,2-Hepteneoylglycine,C9H15NO3, +291,120.0442736,6.809418254,Pseudoecgonine,C9H15NO3, +292,162.0546713,7.993531667,Ecgonine,C9H15NO3, +293,129.0654288,3.034476282,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +294,152.0538537,1.406538333,"Otonecine; +(1R,4beta,7abeta)-2,3,5,7a-Tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium",C9H15NO3, +295,199.1072953,6.094820833,PRIMA-1,C9H15NO3, +296,165.9902691,1.175122619,4-Hepteneoylglycine,C9H15NO3, +297,210.0603906,1.165980833,3-Hepteneoylglycine,C9H15NO3, +298,185.0302116,1.862960833,5-Hepteneoylglycine,C9H15NO3, +299,122.5099682,1.9297875,2-Hepteneoylglycine,C9H15NO3, +300,241.1022832,0.755699206,Pseudoecgonine,C9H15NO3, +301,197.0052685,2.475495,Ecgonine,C9H15NO3, +302,227.1020325,6.685189167,N-Isovaleryl-L-homoserine lactone,C9H15NO3, +303,145.0856504,7.467829487,6-Acetamido-3-aminohexanoate,C8H16N2O3, +304,181.059104,6.07625873,Gly Leu,C8H16N2O3, +305,224.1105066,2.273553175,Val Ala,C8H16N2O3, +306,185.04697,11.50999833,Ile Gly,C8H16N2O3, +307,328.9570602,1.914905833,Gly Ile,C8H16N2O3, +308,269.11252,5.976575926,Ala Val,C8H16N2O3, +309,106.1105284,0.8034775,Leu Gly,C8H16N2O3, +310,245.0762457,2.86054,D-Alanyl-D-Valine,C8H16N2O3, +311,154.0047148,0.584088333,Isoleucyl-Glycine,C8H16N2O3, +312,118.0650154,11.50769,N-Alpha-acetyllysine,C8H16N2O3, +313,155.0796175,6.137253968,Glycyl-Isoleucine,C8H16N2O3, +314,149.5207691,8.583365833,Glycyl-L-leucine,C8H16N2O3, +315,270.951758,1.065644167,Valyl-Alanine,C8H16N2O3, +316,283.1030153,6.6898775,Leucyl-Glycine,C8H16N2O3, +317,95.15290928,2.45709,N2-Acetyl-L-Lysine,C8H16N2O3, +318,142.5387787,11.5094,"N2-Acetyl-L-lysine; +N(alpha)-Acetyllysine",C8H16N2O3, +319,221.0917279,3.78737619,(3S)-6-Acetamido-3-aminohexanoate,C8H16N2O3, +320,118.0650288,7.995010833,N-lactoyl-Valine,C8H15NO4, +321,146.090976,7.675835833,3-hydroxyhexanoylglycine,C8H15NO4, +322,182.0669871,3.193194167,1-hydroxyhexanoylglycine,C8H15NO4, +323,175.0234212,1.10982,2-hydroxyhexanoylglycine,C8H15NO4, +324,182.1020126,0.8661725,4-hydroxyhexanoylglycine,C8H15NO4, +325,267.0580908,2.8620125,5-hydroxyhexanoylglycine,C8H15NO4, +326,380.0941666,0.674430833,N-Methylcalystegine B2,C8H15NO4, +327,173.0231208,7.994194167,L-Allysine Ethylene Acetal,C8H15NO4, +328,159.0544254,6.562961667,Alexine,C8H15NO4, +329,130.0861652,0.919233974,Australine,C8H15NO4, +330,191.102316,0.83542619,2 -(Butylamido)-4-hydroxybutanoic acid,C8H15NO4, +331,197.0990713,7.957256667,Castanospermine,C8H15NO4, +332,214.8492364,0.670455833,(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate,C8H15NO4, +333,189.0047303,1.921487681,Isosorbide Mononitrate,C6H9NO6, +334,116.5099606,1.063830833,gamma-Carboxyglutamic acid,C6H9NO6, +335,129.1019696,1.161476667,Isosorbide 2-mononitrate,C6H9NO6, +336,125.5152936,1.061954167,"O-Oxalylhomoserine; +O-Oxalyl-L-homoserine",C6H9NO6, +337,520.9843009,1.908918333,"Nitrilotriacetic acid; +Triglycollamic acid; +Nitrilotriacetate",C6H9NO6, +338,330.1386234,0.870238333,Oxoamide,C10H12N2O2, +339,144.1017218,1.307301282,Hydroxycotinine,C10H12N2O2, +340,209.0552673,1.486015833,N'-Hydroxymethylnorcotinine,C10H12N2O2, +341,86.09606354,0.751791667,5'-Hydroxycotinine,C10H12N2O2, +342,166.0720473,3.50285,Cotinine N-oxide,C10H12N2O2, +343,169.0968309,6.267787302,N-Hydroxymethylnorcotinine,C10H12N2O2, +344,176.1278324,1.458746032,N'-Hydroxymethylnorcotinine,C10H12N2O2, +345,198.0618141,6.079005833,Acanthicifoline,C10H12N2O2, +346,195.1125187,6.997233333,"2,6-Dihydroxy-N-methylmyosmine",C10H12N2O2, +347,217.0202019,1.9174025,Gentioflavine,C10H11NO3, +348,128.0816139,1.155787879,3-Methylhippuric acid,C10H11NO3, +349,147.5464108,6.562465833,Cichorine,C10H11NO3, +350,437.9717084,1.919859167,"5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline",C10H11NO3, +351,154.0608999,6.788660317,(3-Arylcarbonyl)-alanine,C10H11NO3, +352,255.0969246,5.947858333,3-Carbamoyl-2-phenylpropionaldehyde,C10H11NO3, +353,157.0242565,1.186846667,N-Phenylacetylglycine,C10H11NO3, +354,150.5361798,7.992928333,Methyl hippurate,C10H11NO3, +355,368.9287716,1.062834167,4-Anilino-4-oxobutanoic acid,C10H11NO3, +356,150.0491081,6.562790833,p-Methylhippuric acid,C10H11NO3, +357,546.2018187,0.858560833,2-Methylhippuric acid,C10H11NO3, +358,148.0426983,1.3988575,Methyl n-acetylanthranilate,C10H11NO3, +359,173.1169541,9.255439744,m-Methylhippuric acid,C10H11NO3, +360,79.02109722,1.171849167,"4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one",C10H11NO3, +361,86.09640851,1.587815385,Betamipron,C10H11NO3, +362,170.0321835,1.859631667,3-Methyl-L-tyrosine,C10H13NO3, +363,178.0859225,1.585443939,O-Benzyl-L-Serine,C10H13NO3, +364,295.1016296,0.874507937,alpha-Methyl-m-tyrosine,C10H13NO3, +365,210.0603539,1.113824167,L-Homotyrosine,C10H13NO3, +366,275.1594388,7.506311667,Damascenine,C10H13NO3, +367,77.03824746,7.994775,"N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline",C10H13NO3, +368,198.8753872,0.656433333,N-Acetyldopamine,C10H13NO3, +369,211.5516165,0.8532575,"2-Phenyl-1,3-propanediol monocarbamate",C10H13NO3, +370,186.1122064,8.379539744,Metyrosine,C10H13NO3, +371,229.1545294,7.32451,Tyrosine methylester,C10H13NO3, +372,174.0870193,1.197209524,"2-Isopropyl-3,5-dimethoxy-6-methylpyrazine",C10H16N2O2, +373,174.0870377,1.093901667,L-alpha-Amino-1H-pyrrole-1-hexanoic acid,C10H16N2O2, +374,150.0580742,1.777962879,"Fasoracetam; +NS 105",C10H16N2O2, +375,193.034023,1.112235833,"Naphthalic anhydride; +1,8-Naphthalic anhydride",C12H6O3, +376,192.0498203,2.47739,"N-Hexanoyl-L-homoserine lactone; +C6-HSL; +N-[(3S)-Tetrahydro-2-oxo-3-furanyl]-hexanamide",C10H17NO3, +377,247.0919292,1.420102899,Tussilagine,C10H17NO3, +378,176.1027218,1.182230952,N-Acetyltranexamic acid,C10H17NO3, +379,300.1199966,1.909505,N-hexanoyl-L-Homoserine lactone,C10H17NO3, +380,186.1121293,2.39605942,6-octenoylglycine,C10H17NO3, +381,229.1541235,7.134516667,5-octenoylglycine,C10H17NO3, +382,237.122795,7.1928675,4-octenoylglycine,C10H17NO3, +383,212.0912406,1.582140667,7-octenoylglycine,C10H17NO3, +384,438.9787925,1.91833,2-octenoylglycine,C10H17NO3, +385,171.0760361,1.171020833,3-octenoylglycine,C10H17NO3, +386,181.06144,7.502112179,Ecgonine methyl ester,C10H17NO3, +387,228.0860348,6.493225,Neotussilagine,C10H17NO3, +388,184.0602531,5.599913333,"N-Hexanoyl-L-homoserine lactone; +C6-HSL; +N-[(3S)-Tetrahydro-2-oxo-3-furanyl]-hexanamide",C10H17NO3, +389,255.1332754,7.193080833,Tussilagine,C10H17NO3, +390,141.0656635,1.080866026,N-Acetyltranexamic acid,C10H17NO3, +391,212.064639,1.917663333,N-hexanoyl-L-Homoserine lactone,C10H17NO3, +392,467.2608035,8.098425,6-octenoylglycine,C10H17NO3, +393,112.0505257,2.216626984,5-octenoylglycine,C10H17NO3, +394,248.1487337,5.640635897,4-octenoylglycine,C10H17NO3, +395,200.1277204,5.822120635,7-octenoylglycine,C10H17NO3, +396,159.5414987,7.994665833,2-octenoylglycine,C10H17NO3, +397,95.01608537,1.294052273,3-octenoylglycine,C10H17NO3, +398,171.0263268,1.55255,Ecgonine methyl ester,C10H17NO3, +399,171.5337452,2.8608475,Neotussilagine,C10H17NO3, +400,217.1290708,1.613516667,"NG,NG'-dimethyl-L-arginine ",C8H18N4O2, +401,511.1625636,1.18084,"NG,NG-dimethyl-L-arginine ",C8H18N4O2, +402,138.5411469,6.562644444,Arg-OEt,C8H18N4O2, +403,134.0445778,1.084678205,N2-Acetyl-L-aminoadipate,C8H13NO5, +404,145.0856331,7.030383333,N2-Acetyl-L-aminoadipate,C8H13NO5, +405,131.0489509,9.440956522,L-Acetylcarnitine,C9H17NO4, +406,200.1277215,3.011569048,N-lactoyl-Leucine,C9H17NO4, +407,245.1741719,10.77133651,Succinylmonocholine,C9H17NO4, +408,219.0494285,1.181088667,Acetyl-D-carnitine,C9H17NO4, +409,145.5127007,1.110868333,DL-Acetylcarnitine,C9H17NO4, +410,409.0183846,1.918204167,L-Glutamic acid n-butyl ester,C9H17NO4, +411,219.1334889,1.34149127,"2-Oxo-8-methylthiooctanoic acid; +8-Methylthio-2-octanoic acid",C9H16O3S, +412,339.069106,1.453969444,Gentianamine,C11H11NO3, +413,197.1280999,7.515120833,Swietenidin B,C11H11NO3, +414,177.0278261,1.921748413,N-(3-Hydroxypropyl)phthalimide,C11H11NO3, +415,133.0599315,1.247257692,Indolelactic acid,C11H11NO3, +416,112.1120059,5.888991667,Methyl 1-methoxy-1H-indole-3-carboxylate,C11H11NO3, +417,348.0694778,2.69484,5-Methoxyindoleacetate,C11H11NO3, +418,178.0859172,3.873460317,Edulitine,C11H11NO3, +419,191.1274515,9.248560317,Cinnamoylglycine,C11H11NO3, +420,215.1385327,6.422691667,3-Indolehydracrylic acid,C11H11NO3, +421,196.0965032,6.290457333,"2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid",C10H10N2O3, +422,198.0969269,0.698033333,2-[(4-methoxyphenyl)formamido]acetic acid,C10H11NO4, +423,512.1962855,0.948418056,2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic acid,C10H11NO4, +424,512.196681,1.06125303,2-{[hydroxy(2-methoxyphenyl)methylidene]amino}acetic acid,C10H11NO4, +425,506.2072404,0.855926667,3-Carbamoyl-2-phenylpropionic acid,C10H11NO4, +426,604.2435098,0.848008333,Hydroxyphenylacetylglycine,C10H11NO4, +427,854.3120766,0.938506667,"N-Benzyloxycarbonylglycine; +N-CBZ-glycine",C10H11NO4, +428,854.3125203,1.035103704,Methylsalicyluric acid,C10H11NO4, +429,489.180179,0.862691667,Phosphocreatine,C4H10N3O5P, +430,446.6329748,1.036725926,2-hydroxyoct-1-enoylglycine,C10H17NO4, +431,309.1169643,0.84777619,3-hydroxyoct-1-enoylglycine,C10H17NO4, +432,511.1621416,0.854231667,4-hydroxyoct-1-enoylglycine,C10H17NO4, +433,471.1697467,0.832198148,1-hydroxyoct-2-enoylglycine,C10H17NO4, +434,273.0959259,0.86209881,3-hydroxyoct-2-enoylglycine,C10H17NO4, +435,620.2493453,0.886607143,3-hydroxyoct-7-enoylglycine,C10H17NO4, +436,264.0672934,0.882932143,3-hydroxyoct-3-enoylglycine,C10H17NO4, +437,602.2392115,0.902969444,5-hydroxyoct-4-enoylglycine,C10H17NO4, +438,137.0707379,0.885275,4-hydroxyoct-5-enoylglycine,C10H17NO4, +439,187.0708921,0.872186667,2-hydroxyoct-5-enoylglycine,C10H17NO4, +440,169.0602837,0.869261667,4-hydroxyoct-6-enoylglycine,C10H17NO4, +441,248.1486622,5.947622436,7-hydroxyoct-3-enoylglycine,C10H17NO4, +442,994.3814189,0.876352778,6-hydroxyoct-3-enoylglycine,C10H17NO4, +443,293.1221044,0.862635185,4-hydroxyoct-2-enoylglycine,C10H17NO4, +444,508.1539307,0.899833333,3-hydroxyoct-5-enoylglycine,C10H17NO4, +445,365.1045216,1.032095,2-hydroxyoct-6-enoylglycine,C10H17NO4, +446,617.6905192,0.89666,4-hydroxyoct-7-enoylglycine,C10H17NO4, +447,181.0637386,5.911563158,7-hydroxyoct-5-enoylglycine,C10H17NO4, +448,311.1263459,5.911875,6-hydroxyoct-6-enoylglycine,C10H17NO4, +449,528.1912621,0.94993,6-hydroxyoct-5-enoylglycine,C10H17NO4, +450,262.1642047,6.559582692,7-hydroxyoct-2-enoylglycine,C10H17NO4, +451,222.1219872,6.5627875,5-hydroxyoct-3-enoylglycine,C10H17NO4, +452,205.0813221,0.761622917,7-hydroxyoct-7-enoylglycine,C10H17NO4, +453,244.1537705,7.888169872,5-hydroxyoct-6-enoylglycine,C10H17NO4, +454,383.0776497,0.7030325,1-hydroxyoct-3-enoylglycine,C10H17NO4, +455,216.1225564,1.312368667,2-hydroxyoct-7-enoylglycine,C10H17NO4, +456,307.1214085,6.547345,6-hydroxyoct-4-enoylglycine,C10H17NO4, +457,377.1445943,8.0784775,5-hydroxyoct-7-enoylglycine,C10H17NO4, +458,219.1585899,10.89524833,6-hydroxyoct-1-enoylglycine,C10H17NO4, +459,206.0808195,9.434958333,5-hydroxyoct-5-enoylglycine,C10H17NO4, +460,216.1225986,1.426568667,2-hydroxyoct-2-enoylglycine,C10H17NO4, +461,158.1172178,1.928559848,6-hydroxyoct-2-enoylglycine,C10H17NO4, +462,708.2546423,0.9509,6-hydroxyoct-7-enoylglycine,C10H17NO4, +463,709.2577596,0.895811667,2-hydroxyoct-4-enoylglycine,C10H17NO4, +464,384.1490313,0.787615833,1-hydroxyoct-4-enoylglycine,C10H17NO4, +465,710.2598285,0.950248333,3-hydroxyoct-4-enoylglycine,C10H17NO4, +466,215.0427847,0.753453333,3-hydroxyoct-6-enoylglycine,C10H17NO4, +467,255.1333646,7.986951667,5-hydroxyoct-1-enoylglycine,C10H17NO4, +468,210.0753215,7.986881667,7-hydroxyoct-1-enoylglycine,C10H17NO4, +469,233.0915294,8.932740196,1-hydroxyoct-7-enoylglycine,C10H17NO4, +470,204.1226421,4.092640833,5-hydroxyoct-2-enoylglycine,C10H17NO4, +471,194.0807955,8.336445238,2-hydroxyoct-3-enoylglycine,C10H17NO4, +472,204.0861775,0.741930667,7-hydroxyoct-6-enoylglycine,C10H17NO4, +473,274.8725751,0.6589875,1-hydroxyoct-6-enoylglycine,C10H17NO4, +474,221.1854064,0.8078775,4-hydroxyoct-3-enoylglycine,C10H17NO4, +475,206.8854983,0.662304167,4-hydroxyoct-4-enoylglycine,C10H17NO4, +476,290.8464376,0.663951667,1-hydroxyoct-5-enoylglycine,C10H17NO4, +477,72.08078863,0.949071154,7-hydroxyoct-4-enoylglycine,C10H17NO4, +478,258.8987546,0.6536725,Propenoylcarnitine,C10H17NO4, +479,237.0863518,6.750439855,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +480,139.0499934,2.310798077,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +481,110.0270012,0.697298333,"2-Amino-9,10-epoxy-8-oxodecanoic acid",C10H17NO4, +482,132.1017302,1.260774359,2-hydroxyoct-1-enoylglycine,C10H17NO4, +483,227.0808745,8.395518939,3-hydroxyoct-1-enoylglycine,C10H17NO4, +484,138.054653,0.739334615,4-hydroxyoct-1-enoylglycine,C10H17NO4, +485,159.0509197,0.812591026,1-hydroxyoct-2-enoylglycine,C10H17NO4, +486,276.8705965,0.658989167,3-hydroxyoct-2-enoylglycine,C10H17NO4, +487,177.0501442,1.086044167,3-hydroxyoct-7-enoylglycine,C10H17NO4, +488,212.0426486,0.793816667,3-hydroxyoct-3-enoylglycine,C10H17NO4, +489,235.1647259,0.797658333,5-hydroxyoct-4-enoylglycine,C10H17NO4, +490,260.1485687,1.470651389,4-hydroxyoct-5-enoylglycine,C10H17NO4, +491,159.0395839,1.110828704,2-hydroxyoct-5-enoylglycine,C10H17NO4, +492,426.8211127,0.656334167,4-hydroxyoct-6-enoylglycine,C10H17NO4, +493,266.1380252,8.42242,7-hydroxyoct-3-enoylglycine,C10H17NO4, +494,189.1230016,1.051431667,6-hydroxyoct-3-enoylglycine,C10H17NO4, +495,342.8597975,0.654505833,4-hydroxyoct-2-enoylglycine,C10H17NO4, +496,113.0342751,1.410691026,3-hydroxyoct-5-enoylglycine,C10H17NO4, +497,215.015689,1.109635897,2-hydroxyoct-6-enoylglycine,C10H17NO4, +498,410.8470532,0.652671667,4-hydroxyoct-7-enoylglycine,C10H17NO4, +499,190.1070416,2.64148141,7-hydroxyoct-5-enoylglycine,C10H17NO4, +500,365.1045365,1.1735025,6-hydroxyoct-6-enoylglycine,C10H17NO4, +501,280.1535606,8.618169167,6-hydroxyoct-5-enoylglycine,C10H17NO4, +502,442.7950455,0.654403623,7-hydroxyoct-2-enoylglycine,C10H17NO4, +503,260.8965457,0.653175,5-hydroxyoct-3-enoylglycine,C10H17NO4, +504,462.2701235,9.010547222,7-hydroxyoct-7-enoylglycine,C10H17NO4, +505,192.9095857,0.656999167,5-hydroxyoct-6-enoylglycine,C10H17NO4, +506,154.0021828,1.063188235,1-hydroxyoct-3-enoylglycine,C10H17NO4, +507,218.1382293,5.996770139,2-hydroxyoct-7-enoylglycine,C10H17NO4, +508,292.577691,0.854853571,6-hydroxyoct-4-enoylglycine,C10H17NO4, +509,112.1119735,4.056202083,5-hydroxyoct-7-enoylglycine,C10H17NO4, +510,153.0581835,1.242673333,6-hydroxyoct-1-enoylglycine,C10H17NO4, +511,72.0548816,0.889711538,5-hydroxyoct-5-enoylglycine,C10H17NO4, +512,260.1485576,1.957107971,2-hydroxyoct-2-enoylglycine,C10H17NO4, +513,137.0308543,8.3378,6-hydroxyoct-2-enoylglycine,C10H17NO4, +514,276.1434933,1.101044048,6-hydroxyoct-7-enoylglycine,C10H17NO4, +515,377.2022023,6.361133333,2-hydroxyoct-4-enoylglycine,C10H17NO4, +516,170.0826029,10.89844359,1-hydroxyoct-4-enoylglycine,C10H17NO4, +517,228.0971578,1.469703333,3-hydroxyoct-4-enoylglycine,C10H17NO4, +518,264.0496612,2.858504902,3-hydroxyoct-6-enoylglycine,C10H17NO4, +519,261.036352,0.703489683,5-hydroxyoct-1-enoylglycine,C10H17NO4, +520,397.0697644,7.993675926,7-hydroxyoct-1-enoylglycine,C10H17NO4, +521,239.1384015,8.339068182,1-hydroxyoct-7-enoylglycine,C10H17NO4, +522,157.5440353,8.339316667,5-hydroxyoct-2-enoylglycine,C10H17NO4, +523,293.043776,7.993103509,2-hydroxyoct-3-enoylglycine,C10H17NO4, +524,258.1329181,1.347421795,7-hydroxyoct-6-enoylglycine,C10H17NO4, +525,162.0546617,8.059724074,1-hydroxyoct-6-enoylglycine,C10H17NO4, +526,215.102097,6.100839167,4-hydroxyoct-3-enoylglycine,C10H17NO4, +527,176.0704113,8.337708333,4-hydroxyoct-4-enoylglycine,C10H17NO4, +528,214.0251318,6.075628205,1-hydroxyoct-5-enoylglycine,C10H17NO4, +529,199.0383403,7.989316667,7-hydroxyoct-4-enoylglycine,C10H17NO4, +530,205.5159691,1.18163,Propenoylcarnitine,C10H17NO4, +531,328.1511031,6.821238333,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +532,136.5130087,1.184383333,"2-amino-8-oxo-9,10-epoxy-decanoic acid",C10H17NO4, +533,207.076006,7.489109722,"2-Amino-9,10-epoxy-8-oxodecanoic acid",C10H17NO4, +534,228.0971928,2.2170125,Val Val,C10H20N2O3, +535,160.0965672,6.665711538,Valyl-Valine,C10H20N2O3, +536,134.5281943,8.333247101,O-propanoyl-D-carnitine,C10H19NO4, +537,246.1329981,1.16557,Propionyl-L-carnitine,C10H19NO4, +538,495.0465741,7.994474074,(±)-Propionylcarnitine,C10H19NO4, +539,219.5518487,7.993321053,Propionylcarnitine,C10H19NO4, +540,246.1330216,1.334688889,N-(3-carboxypropanoyl)-N-hydroxycadaverine,C9H18N2O4, +541,189.1229236,2.34765,Serylisoleucine,C9H18N2O4, +542,151.0612244,3.793616667,Serylleucine,C9H18N2O4, +543,169.0353292,6.7728325,Threoninyl-Valine,C9H18N2O4, +544,194.0077206,1.194626667,Meprobamate,C9H18N2O4, +545,185.0301254,1.017913725,L-Lysopine,C9H18N2O4, +546,155.0811143,1.323961667,Leucyl-Serine,C9H18N2O4, +547,259.0418914,1.17632803,Isoleucyl-Serine,C9H18N2O4, +548,200.0434195,0.910198077,Pantothenamide,C9H18N2O4, +549,248.0312885,1.779142982,Valyl-Threonine,C9H18N2O4, +550,254.0863446,1.1779975,Ile Ser,C9H18N2O4, +551,345.0771607,0.908421053,Ser Leu,C9H18N2O4, +552,242.0112206,8.071268333,Ser Ile,C9H18N2O4, +553,217.1542421,6.256915278,Thr Val,C9H18N2O4, +554,310.9582887,1.175647222,Leu Ser,C9H18N2O4, +555,276.1434979,1.190589394,"D-Lysopine; +N2-(D-1-Carboxyethyl)-L-lysine; +Lysopine",C9H18N2O4, +556,322.0761024,3.3182075,Val Thr,C9H18N2O4, +557,356.1825658,8.484322807,Meprobamate,C9H18N2O4, +558,185.0027214,1.183406667,"9,9-dimethoxy-nonanoic acid",C11H22O4, +559,301.0770197,6.770128333,N-Acetyl-D-hexosamine,C8H15NO6, +560,511.804921,9.263151667,"N-Acetyl-D-allosamine; +2-Acetamido-2-deoxy-D-allopyranose",C8H15NO6, +561,338.9546604,2.140815873,"N-Acetyl-D-gulosamine; +2-Acetamido-2-deoxy-D-gulopyranose",C8H15NO6, +562,244.9222491,0.648496667,N-Acetyl-alpha-D-glucosamine,C8H15NO6, +563,480.3078762,13.683082,"N-Acetyl-D-talosamine; +2-Acetamido-2-deoxy-D-talopyranose",C8H15NO6, +564,193.0968654,6.62735463,"N-Acetyl-D-mannosamine; +2-Acetamido-2-deoxy-D-mannose",C8H15NO6, +565,279.1858184,7.617633333,"N-Acetyl-L-idosamine; +2-Acetamido-2-deoxy-L-idopyranose",C8H15NO6, +566,241.0963568,8.690895455,"N-Acetyl-L-altrosamine; +2-Acetamido-2-deoxy-L-altropyranose",C8H15NO6, +567,449.7784511,9.417439394,N-Acetylgalactosamine,C8H15NO6, +568,248.1487187,5.561974638,N-Acetylmannosamine,C8H15NO6, +569,208.0441638,7.994277451,N-Acetyl-D-glucosamine,C8H15NO6, +570,123.5936471,0.89859,N-Acetyl-b-D-galactosamine,C8H15NO6, +571,704.2113533,0.798903333,Avenic acid B,C8H15NO6, +572,156.0418108,0.6797925,Aldehydo-N-acetyl-D-glucosamine,C8H15NO6, +573,554.1579345,0.79654,Aldehydo-N-acetyl-D-mannosamine,C8H15NO6, +574,127.0498098,6.566893056,beta-N-Acetylglucosamine,C8H15NO6, +575,126.9205764,0.660318333,N-Acetylmannosamine,C8H15NO6, +576,175.1074761,1.026541667,N-Acetylhexosamine,C8H15NO6, +577,248.5168709,1.055347619,N-Acetyl-ß-D-mannosamine,C8H15NO6, +578,635.2336817,0.847875,"N-Acetyl-D-galactosamine; +N-Acetyl-D-chondrosamine; +2-Acetamido-2-deoxy-D-galactose",C8H15NO6, +579,710.2598073,0.89289,"(10aS)-10,10a-Dihydrophenazine-1-carboxylate",C13H10N2O2, +580,196.0124818,1.184759524,"5,10-Dihydrophenazine-1-carboxylate",C13H10N2O2, +581,883.8243827,8.974977778,Porphobilinogen,C10H14N2O4, +582,808.4346102,8.7115,Carbidopa,C10H14N2O4, +583,663.1191788,8.972527778,"L-Arogenate; +L-Arogenic acid; +Pretyrosine",C10H13NO5, +584,264.8436406,0.673478333,"Torcitabine; +L-dC; +2'-Deoxy-beta-L-cytidine; +beta-L-2'-Deoxycytidine",C9H13N3O4, +585,170.0570847,0.726547619,2-Deoxycytidine,C9H13N3O4, +586,295.1645066,7.972183333,Oxabetrinil,C12H12N2O3, +587,206.0907644,0.725372222,Nalidixic Acid,C12H12N2O3, +588,191.0387742,0.8950675,Phenobarbital,C12H12N2O3, +589,366.1381528,0.990120175,N-Formyl-D-kynurenine,C11H12N2O4, +590,204.1226383,4.205100694,L-Formylkynurenine,C11H12N2O4, +591,245.0946248,8.137103509,N'-Formylkynurenine,C11H12N2O4, +592,161.0916794,0.863922222,"N,N-Dihydroxy-L-tryptophan",C11H12N2O4, +593,275.0945164,0.932301667,N-Carboxytocainide,C12H16N2O3, +594,208.8833937,0.663296667,Phe Ala,C12H16N2O3, +595,134.0445557,0.705938462,Ala Phe,C12H16N2O3, +596,476.1593975,0.70771,Alanyl-DL-Phenylalanine,C12H16N2O3, +597,284.0281347,1.186108333,Carbetamide,C12H16N2O3, +598,385.1438006,0.734209167,N-Acetyl-5-methoxykynuramine,C12H16N2O3, +599,366.1382077,1.108360833,Phenylalanyl-Alanine,C12H16N2O3, +600,292.8444189,0.663948333,O-Desmethyl-lacosamide,C12H16N2O3, \ No newline at end of file diff --git a/rump/add_stats.py b/rump/add_stats.py index 26b071e..f624016 100644 --- a/rump/add_stats.py +++ b/rump/add_stats.py @@ -201,7 +201,7 @@ def add_label(row, group1_name, group2_name): def add_stats(data_file="data_pos_ph.csv", design_file="design", \ output_file="pos_withstats.csv", \ - library="Positive_Garrett_MetaboliteStd_Library_RP_edited01152019JG.csv"): + library="positive_library.csv"): """Add basic statistics to peak table produced by MZmine. # Arguments: diff --git a/run_aftermzmine.nf b/run_aftermzmine.nf index 8124ceb..9bdda78 100644 --- a/run_aftermzmine.nf +++ b/run_aftermzmine.nf @@ -124,7 +124,7 @@ if (params.help) { System.out.println(" --pos_mzmine_peak_output location for positive peak table generated by MZmine-2.53, default is 'pos_data.csv'") System.out.println(" --neg_mzmine_peak_output location for negative peak table generated by MZmine-2.53, default is 'neg_data.csv'") System.out.println(" --cutoff cutoff p-value for mummichog pathway analysis, default is 0.05") - System.out.println(" --unknown_search whether do unknown search for unidentified metabolites or not, default is '0', please set it to '1' when needed") + System.out.println(" --unknown_search whether do unknown search for unidentified metabolites or not, default is '0', please set it to '0' when you want to disable it") System.out.println(" --version whether to show version information or not, default is null") System.out.println(" --help whether to show help information or not, default is null") System.out.println("Please refer to nextflow.config for more options.")