Mercurial > repos > recetox > recetox_xmsannotator_advanced
changeset 1:2c6fa447f6a0 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox-xmsannotator commit 8547c5323747595eabbeed29039a1b2363491243
| author | recetox |
|---|---|
| date | Thu, 20 Jul 2023 06:29:06 +0000 |
| parents | cfd2e19f00a9 |
| children | 50ac7359ffe7 |
| files | test-data/adduct_table.csv test-data/adduct_table.parquet test-data/database.csv test-data/database.parquet test-data/expected_output.csv test-data/expected_output.parquet test-data/intensity_table.csv test-data/intensity_table.parquet test-data/metadata_table.csv test-data/metadata_table.parquet utils.R |
| diffstat | 11 files changed, 3044 insertions(+), 23 deletions(-) [+] |
line wrap: on
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/adduct_table.csv Thu Jul 20 06:29:06 2023 +0000 @@ -0,0 +1,3 @@ +,adduct,charge,mass,factor +0,M-H,1,-1.007276,1 +1,M+H,1,1.007276,1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/database.csv Thu Jul 20 06:29:06 2023 +0000 @@ -0,0 +1,125 @@ +,name,mz,hmdbid,molecular_formula,monoisotopic_mass,compound +0,Benzamide,122.0605,HMDB04461,C7H7NO,121.052763851,2139 +1,Ethylphosphate,127.0158,HMDB12228,C2H7O4P,126.008195224,7775 +2,Pyroglutamic acid,130.0502,HMDB00267,C5H7NO3,129.042593095,182 +3,Indoxyl,134.0606,HMDB04094,C8H7NO,133.052763851,2058 +4,N-Acetylarylamine,136.0761,HMDB01250,C8H9NO,135.068413915,965 +5,N1-Methyl-2-pyridone-5-carboxamide,153.0664,HMDB04193,C7H8N2O2,152.05857751,2086 +6,Diethylphosphate,155.0471,HMDB12209,C4H11O4P,154.039495352,7756 +7,Succinylacetone,159.0655,HMDB00635,C7H10O4,158.057908808,495 +8,3-Methyl-4-phenyl-3-buten-2-one,161.0965,HMDB31567,C11H12O,160.088815006,12746 +9,3 Hydroxycoumarin,163.0393,HMDB02149,C9H6O3,162.031694058,1445 +10,2-Hydroxyadipic acid,163.0609,HMDB00321,C6H10O5,162.05282343,225 +11,3-Methylxanthine,167.0568,HMDB01886,C6H6N4O2,166.049075456,1255 +12,Quinaldic acid,174.0547,HMDB00842,C10H7NO2,173.047678473,671 +13,Herniarin,177.0551,HMDB29758,C10H8O3,176.047344122,10982 +14,4-Methyl-1-phenyl-2-pentanone,177.1277,HMDB31569,C12H16O,176.120115134,12748 +15,Hippuric acid,180.066,HMDB00714,C9H9NO3,179.058243159,565 +16,7-Aminomethyl-7-carbaguanine,180.0886,HMDB11690,C7H9N5O,179.080709935,7268 +17,Paraxanthine,181.0718,HMDB01860,C7H8N4O2,180.06472552,1234 +18,Carbendazim,192.0773,HMDB31769,C9H9N3O2,191.069476547,12939 +19,Phendimetrazine,192.1388,HMDB15519,C12H17NO,191.131014171,9782 +20,Phenylacetylglycine,194.0816,HMDB00821,C10H11NO3,193.073893223,656 +21,(R)-N-Methylsalsolinol,194.1178,HMDB03626,C11H15NO2,193.110278729,1940 +22,(R)-3-Hydroxy-5-phenylpentanoic acid,195.1018,HMDB31517,C11H14O3,194.094294314,12696 +23,3-Dechloroethylifosfamide,199.0393,HMDB13858,C5H12ClN2O2P,198.032491857,8611 +24,Agrocybenine,207.1499,HMDB41445,C12H18N2O,206.141913208,22233 +25,Cysteinyl-Serine,209.0595,HMDB28784,C6H12N2O4S,208.051777572,10052 +26,1-Hydroxylorcaserin,212.084,HMDB60704,C11H14ClNO,211.076391782,41053 +27,m-Chlorohippuric acid,214.0272,HMDB01309,C9H8ClNO3,213.019270834,1008 +28,Deoxyribose 5-phosphate,215.032,HMDB01031,C5H11O7P,214.024239218,813 +29,5-Methoxydimethyltryptamine,219.1495,HMDB02004,C13H18N2O,218.141913208,1341 +30,1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone,221.1181,HMDB32589,C13H16O3,220.109944378,13682 +31,1-(1-Propenylthio)propyl propyl disulfide,223.0641,HMDB33041,C9H18S3,222.057062646,14118 +32,L-Cystathionine,223.0756,HMDB00099,C7H14N2O4S,222.067427636,67 +33,Norketamine,224.0841,HMDB60549,C12H14ClNO,223.076391782,40914 +34,Hydroxykynurenine,225.0872,HMDB00732,C10H12N2O4,224.079706882,581 +35,Cuscohygrine,225.1963,HMDB30290,C13H24N2O,224.1888634,11500 +36,Methyl dihydrojasmonate,227.1645,HMDB31740,C13H22O3,226.15689457,12914 +37,Resveratrol,229.0862,HMDB03747,C14H12O3,228.07864425,1962 +38,Methylphenidate,234.1491,HMDB14566,C14H19NO2,233.141578857,8933 +39,Valerenic acid,235.1695,HMDB30016,C15H22O2,234.161979948,11231 +40,Dillapional,237.0758,HMDB30582,C12H12O5,236.068473494,11787 +41,Ethyl vanillin isobutyrate,237.1127,HMDB37683,C13H16O4,236.104859,18548 +42,L-4-Chlorotryptophan,239.0587,HMDB30400,C11H11ClN2O2,238.050905313,11609 +43,N-Undecanoylglycine,244.1909,HMDB13286,C13H25NO3,243.183443671,8280 +44,Dimethylbenzyl carbinyl hexanoate,249.1852,HMDB32228,C16H24O2,248.177630012,13375 +45,N-Acetylvanilalanine,254.1026,HMDB11716,C12H15NO5,253.095022595,7292 +46,Palmitic amide,256.2638,HMDB12273,C16H33NO,255.256214683,7815 +47,Nevirapine,267.1229,HMDB14383,C15H14N4O,266.11676109,8778 +48,Alachlor,270.1259,HMDB31766,C14H20ClNO2,269.118256596,12936 +49,Hypoglycin B,271.1291,HMDB29428,C12H18N2O5,270.121571696,10668 +50,Cyclandelate,277.1804,HMDB15586,C17H24O3,276.172544634,9843 +51,Gravolenic acid,281.1021,HMDB33884,C14H16O6,280.094688244,14938 +52,1-Methyladenosine,282.1195,HMDB03331,C11H15N5O4,281.112403993,1842 +53,Oleamide,282.2795,HMDB02117,C18H35NO,281.271864747,1424 +54,N-Phenylacetylphenylalanine,284.1278,HMDB02372,C17H17NO3,283.120843415,1601 +55,Glycylprolylhydroxyproline,286.1386,HMDB02171,C12H19N3O5,285.132470733,1460 +56,Hexadecanedioic acid,287.2219,HMDB00672,C16H30O4,286.214409448,529 +57,Olomoucine,299.1623,HMDB35233,C15H18N6O,298.154209228,16203 +58,N-Hexadecanoylpyrrolidine,310.3113,HMDB32740,C20H39NO,309.303164875,13822 +59,2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin,326.1459,HMDB41337,C12H23NO9,325.137281339,22126 +60,Naltrexone,342.1702,HMDB14842,C20H23NO4,341.162708229,9177 +61,Dide-O-methylsimmondsin,348.1274,HMDB41207,C14H21NO9,347.121631275,21996 +62,5-Decanoyl-2-nonylpyridine,360.3248,HMDB35516,C24H41NO,359.318814939,16479 +63,Porson,387.1809,HMDB30810,C22H26O6,386.172938564,12011 +64,Eszopiclone,389.1121,HMDB14546,C17H17ClN6O3,388.105066147,8914 +65,12-Ketodeoxycholic acid,391.2846,HMDB00328,C24H38O4,390.277009704,231 +66,Sunitinib,399.2179,HMDB15397,C22H27FN4O2,398.211804333,9671 +67,Melatonin glucuronide,409.162,HMDB60830,C19H24N2O8,408.153265754,41179 +68,Eplerenone,415.2127,HMDB14838,C24H30O6,414.204238692,9174 +69,Roflumilast N-oxide,419.0358,HMDB60590,C17H14Cl2F2N2O4,418.02986877,40951 +70,Bicalutamide,431.0682,HMDB15260,C18H14F4N2O4S,430.061040456,9545 +71,Sabadelin,531.4779,HMDB34033,C35H62O3,530.46989585,15084 +72,Hyperforin,537.3954,HMDB30463,C35H52O4,536.386560152,11672 +73,Furohyperforin,553.3903,HMDB33632,C35H52O5,552.381474774,14690 +74,33-Deoxy-33-hydroperoxyfurohyperforin,569.3843,HMDB38387,C35H52O6,568.376389396,19229 +75,Pteroyltriglutamic acid,700.2348,HMDB01902,C29H33N9O12,699.224867565,1269 +76,Erythromycin,734.4688,HMDB14344,C37H67NO13,733.461241235,8743 +77,Pelargonidin 3-sophoroside 5-glucoside,758.2233,HMDB33687,C33H41O20,757.219118752,14745 +78,Degalloyltheaflavonin,785.1594,HMDB40548,C36H32O20,784.148693464,21347 +79,Alatanin 2,832.2425,HMDB38826,C39H43O20,831.234768816,19662 +80,Secaloside A,1002.2852,HMDB34565,C46H51NO24,1001.280101565,15591 +81,Cinnamyl acetate,177.0912,HMDB29699,C11H12O2,176.083729628,10928 +82,Donepezil metabolite M4,290.1746,HMDB13960,C17H23NO3,289.167793607,8669 +83,Sphinganine,302.305,HMDB00269,C18H39NO2,301.298079497,184 +84,Nizatidine,332.1195,HMDB14723,C12H21N5O2S2,331.113666321,9072 +85,Diethylhexyl adipate,371.3156,HMDB40270,C22H42O4,370.308309832,21088 +86,Azlocillin,462.1464,HMDB15194,C20H23N5O6S,461.136904183,9488 +87,Diethylthiophosphate,171.0241,HMDB01460,C4H11O3PS,170.01665142,1128 +88,3-Methoxybenzenepropanoic acid,181.0858,HMDB11751,C10H12O3,180.07864425,7320 +89,2-Methyl-1-phenyl-2-propanyl acetate,193.1223,HMDB31571,C12H16O2,192.115029756,12750 +90,1-Hydroxyphenanthrene,195.0804,HMDB59797,C14H10O,194.073164942,40190 +91,Varenicline,212.1184,HMDB15398,C13H13N3,211.110947431,9672 +92,Urolithin B,213.0548,HMDB13696,C13H8O3,212.047344122,8566 +93,Harmine,213.1024,HMDB30311,C13H12N2O,212.094963016,11521 +94,2-(4-Methyl-5-thiazolyl)ethyl butanoate,214.0899,HMDB32418,C10H15NO2S,213.082349419,13548 +95,Cysteinyl-Glutamine,250.0864,HMDB28773,C8H15N3O4S,249.078326673,10041 +96,N-Lauroylglycine,258.2062,HMDB13272,C14H27NO3,257.199093735,8278 +97,N-Acetylcystathionine,265.0861,HMDB02381,C9H16N2O5S,264.077992322,1608 +98,Acetyl-N-formyl-5-methoxykynurenamine,265.1184,HMDB04259,C13H16N2O4,264.11100701,2112 +99,Metoprolol,268.1905,HMDB01932,C15H25NO3,267.183443671,1291 +100,Malathion dicarboxylic acid,274.9808,HMDB60636,C6H11O6PS2,273.973465976,40995 +101,12-Hydroxynevirapine,283.1191,HMDB13911,C15H14N4O2,282.111675712,8644 +102,Oleic acid,283.2631,HMDB00207,C18H34O2,282.255880332,133 +103,Octadecanamide,284.2948,HMDB34146,C18H37NO,283.287514811,15197 +104,Avocadyne,285.2422,HMDB35473,C17H32O3,284.23514489,16436 +105,Procaterol,291.1707,HMDB15453,C16H22N2O3,290.16304258,9724 +106,Penbutolol,292.2263,HMDB15447,C18H29NO2,291.219829177,9719 +107,3-Oxooctadecanoic acid,299.2579,HMDB10736,C18H34O3,298.250794954,6743 +108,Methylgingerol,309.2059,HMDB29852,C18H28O4,308.198759384,11074 +109,Pipericine,336.3262,HMDB31678,C22H41NO,335.318814939,12852 +110,Docosanamide,340.3571,HMDB00583,C22H45NO,339.350115067,455 +111,Polyoxyethylene (600) monoricinoleate,341.3046,HMDB32476,C21H40O3,340.297745146,13600 +112,Perindopril,369.2402,HMDB14928,C19H32N2O5,368.231122144,9252 +113,Doxapram,379.238,HMDB14701,C24H30N2O2,378.230728214,9053 +114,Drotaverine,398.2326,HMDB15669,C24H31NO4,397.225308485,9917 +115,Cinitapride,403.2322,HMDB15698,C21H30N4O4,402.226705468,9943 +116,3-Hydroxy-9-hexadecenoylcarnitine,414.3211,HMDB13333,C23H43NO5,413.314123491,8310 +117,beta-Citraurinene,419.3296,HMDB35686,C30H42O,418.323565966,16644 +118,Didodecyl thiobispropanoate,515.4126,HMDB40172,C30H58O4S,514.405581034,20994 +119,Indole-3-carbinol,148.076,HMDB05785,C9H9NO,147.068413915,2558 +120,4-Pyridoxolactone,166.0503,HMDB03454,C8H7NO3,165.042593095,1898 +121,D-Glucose,181.0715,HMDB00122,C6H12O6,180.063388116,77 +122,Monoisobutyl phthalic acid,223.0967,HMDB02056,C12H14O4,222.089208936,1380 +123,Nonivamide,294.2065,HMDB29846,C17H27NO3,293.199093735,11068
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected_output.csv Thu Jul 20 06:29:06 2023 +0000 @@ -0,0 +1,213 @@ +"chemical_ID","Confidence","score","Module_RTclust","mz","time","MatchCategory","theoretical.mz","delta_ppm","Name","Formula","MonoisotopicMass","Adduct","ISgroup","mean_int_vec","MD" +"HMDB61136",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"di-Hydroxymelatonin","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB61093",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"dimethadione","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB61093",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"dimethadione","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB61093",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"dimethadione","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB60758",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60758",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60758",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60734",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"3-(3-Hydroxyphenyl)-2-methylpropionic acid","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB60734",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"3-(3-Hydroxyphenyl)-2-methylpropionic acid","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB60656",2,1e+05,"6_16",207.149213815429,183.717359515393,"Multiple",207.149189208,0.12,"Monoethylglycinexylidide","C12H18N2O",206.141913208,"M+H","-",2239170.94113507,0.15 +"HMDB60486",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"Mandelonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB60486",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"Mandelonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB60389",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60389",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60389",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60366",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60366",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60366",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60262",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB60262",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB60262",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB59815",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Ethyl 5-oxotetrahydro-2-furancarboxylate","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB59815",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Ethyl 5-oxotetrahydro-2-furancarboxylate","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB59805",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"5-Hydroxyindole","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB59805",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"5-Hydroxyindole","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB59716",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"9-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB59716",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"9-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB41725",2,1e+05,"6_15",254.101665264116,182.56634671516,"Multiple",254.102298595,2.49,"Dihydroferuloylglycine","C12H15NO5",253.095022595,"M+H","-",4040644.95159291,0.11 +"HMDB41725",2,1e+05,"2_5",254.102204952714,168.970298155086,"Multiple",254.102298595,0.37,"Dihydroferuloylglycine","C12H15NO5",253.095022595,"M+H","-",376885.199445785,0.11 +"HMDB41445",2,1e+05,"6_16",207.149213815429,183.717359515393,"Multiple",207.149189208,0.12,"Agrocybenine","C12H18N2O",206.141913208,"M+H","-",2239170.94113507,0.15 +"HMDB40224",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40224",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40224",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40224",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40223",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40223",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40223",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40223",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40222",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40222",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40222",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40222",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40013",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40013",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40013",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40013",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40008",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40008",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40008",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40008",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB38318",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"(R)-2-Hydroxy-2H-14-benzoxazin-3(4H)-one","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB37733",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Propyl 2-furanacrylate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB37733",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Propyl 2-furanacrylate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB37698",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB37698",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB37698",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB37602",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Hydroxy-266-trimethyl-3-oxo-14-cyclohexadiene-1-carboxaldehyde","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB37602",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Hydroxy-266-trimethyl-3-oxo-14-cyclohexadiene-1-carboxaldehyde","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB37072",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB37072",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB37072",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB37072",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB37071",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB37071",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB37071",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB37071",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB36906",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB36906",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB36906",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB36582",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"6-Methoxy-2(3H)-benzoxazolone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB36380",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"xi-23-Dihydro-35-dihydroxy-6-methyl-4H-pyran-4-one","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB36380",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"xi-23-Dihydro-35-dihydroxy-6-methyl-4H-pyran-4-one","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB35281",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"2-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB35281",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"2-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB35072",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB35072",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB35072",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB34666",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"()-2-Hydroxy-2-phenylacetonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB34666",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"()-2-Hydroxy-2-phenylacetonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB34250",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Betamipron","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB34250",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Betamipron","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB34250",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Betamipron","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB33761",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Methoxybenzyl acetate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB33761",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Methoxybenzyl acetate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB33131",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"3-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB33131",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"3-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB32640",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Ethyl p-anisate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32640",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Ethyl p-anisate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32630",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB32630",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB32630",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB32630",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB32628",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB32628",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB32628",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB32628",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB32574",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Propylparaben","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32574",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Propylparaben","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32422",2,1e+05,"2_17",212.074273530013,187.133704160952,"Multiple",212.075073419,3.77,"2-(4-Methyl-5-thiazolyl)ethyl isobutyrate","C10H15NO2S",213.082349419,"M-H","-",2011490.71422166,0.8 +"HMDB32418",2,1e+05,"2_17",212.074273530013,187.133704160952,"Multiple",212.075073419,3.77,"2-(4-Methyl-5-thiazolyl)ethyl butanoate","C10H15NO2S",213.082349419,"M-H","-",2011490.71422166,0.8 +"HMDB32390",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"2-Methyl-45-benzoxazole","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB32390",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"2-Methyl-45-benzoxazole","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB32388",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB32388",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB32388",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB32174",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Benzaldehyde glyceryl acetal","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32174",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Benzaldehyde glyceryl acetal","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32128",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"1-(24-Dihydroxyphenyl)-1-butanone","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32128",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"1-(24-Dihydroxyphenyl)-1-butanone","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB31797",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB31797",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB31797",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB31769",2,1e+05,"2_23",192.076682304941,194.612574553364,"Unique",192.076752547,0.37,"Carbendazim","C9H9N3O2",191.069476547,"M+H","-",643788.869609173,0.8 +"HMDB31240",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"2-Phenyl-13-dioxolane-4-methanol","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB31240",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"2-Phenyl-13-dioxolane-4-methanol","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB29757",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"4-Hydroxybenzeneacetonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB29757",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"4-Hydroxybenzeneacetonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB29685",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Ethoxy-3-methoxybenzaldehyde","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB29685",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Ethoxy-3-methoxybenzaldehyde","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB29428",2,1e+05,"2_16",271.128167409511,185.728653905625,"Unique",271.128847696,2.51,"Hypoglycin B","C12H18N2O5",270.121571696,"M+H","-",5229091.41423727,0.13 +"HMDB13292",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB13292",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB13292",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB13245",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB13245",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB13245",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB13030",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"Noradrenochrome","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB12915",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Coniferyl alcohol","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB12915",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Coniferyl alcohol","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB12484",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB12484",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB12484",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB12469",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(-)-Salsoline","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB12469",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(-)-Salsoline","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB12469",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(-)-Salsoline","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB12241",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Isopropylmaleate","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB12241",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Isopropylmaleate","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB11751",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"3-Methoxybenzenepropanoic acid","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB11751",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"3-Methoxybenzenepropanoic acid","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB11723",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB11723",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB11723",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB11716",2,1e+05,"6_15",254.101665264116,182.56634671516,"Multiple",254.102298595,2.49,"N-Acetylvanilalanine","C12H15NO5",253.095022595,"M+H","-",4040644.95159291,0.11 +"HMDB11716",2,1e+05,"2_5",254.102204952714,168.970298155086,"Multiple",254.102298595,0.37,"N-Acetylvanilalanine","C12H15NO5",253.095022595,"M+H","-",376885.199445785,0.11 +"HMDB11690",2,1e+05,"2_9",180.087963842242,176.023104965196,"Unique",180.087985935,0.12,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",3686872.67802906,0.9 +"HMDB11690",2,1e+05,"6_3",180.08796586562,166.722927016891,"Unique",180.087985935,0.11,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",52477319.7133777,0.9 +"HMDB11690",2,1e+05,"5_21",180.087965661784,187.971768238347,"Unique",180.087985935,0.11,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",25501594.7091267,0.9 +"HMDB10738",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"1-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB10738",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"1-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB10715",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB10715",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB10715",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB10715",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB06344",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"Alpha-N-Phenylacetyl-L-glutamine","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB04461",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"Benzamide","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB04461",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"Benzamide","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB04291",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"5-Pyridoxolactone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB04259",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"Acetyl-N-formyl-5-methoxykynurenamine","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB04194",2,1e+05,"1_5",153.065884391568,167.278051719261,"Multiple",153.06585351,0.2,"N1-Methyl-4-pyridone-3-carboxamide","C7H8N2O2",152.05857751,"M+H","-",111772785.654705,0.7 +"HMDB04194",2,1e+05,"1_1",153.065884428226,162.009322914366,"Multiple",153.06585351,0.2,"N1-Methyl-4-pyridone-3-carboxamide","C7H8N2O2",152.05857751,"M+H","-",331525326.736577,0.7 +"HMDB04193",2,1e+05,"1_5",153.065884391568,167.278051719261,"Multiple",153.06585351,0.2,"N1-Methyl-2-pyridone-5-carboxamide","C7H8N2O2",152.05857751,"M+H","-",111772785.654705,0.7 +"HMDB04193",2,1e+05,"1_1",153.065884428226,162.009322914366,"Multiple",153.06585351,0.2,"N1-Methyl-2-pyridone-5-carboxamide","C7H8N2O2",152.05857751,"M+H","-",331525326.736577,0.7 +"HMDB04094",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"Indoxyl","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB04094",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"Indoxyl","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB04089",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"Formylanthranilic acid","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB03892",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB03892",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB03892",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB03626",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB03626",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB03626",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB03454",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"4-Pyridoxolactone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB02825",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB02825",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB02825",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB02234",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB02234",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB02234",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01991",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"7-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB01991",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"7-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB01889",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB01889",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB01889",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB01886",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"3-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB01886",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"3-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB01860",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB01860",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB01860",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB01843",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB01843",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB01843",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01369",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB01369",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB01369",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01250",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB01250",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB01250",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB01250",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB00859",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB00859",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB00859",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB00821",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB00821",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB00821",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB00805",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB00805",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB00805",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB00635",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Succinylacetone","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB00635",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Succinylacetone","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB00267",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB00267",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB00267",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/intensity_table.csv Thu Jul 20 06:29:06 2023 +0000 @@ -0,0 +1,1340 @@ +,id,data06_intensity,data07_intensity,data08_intensity +0,1.0,0.0,3786719.935982465,3337130.2371725794 +1,3.0,142356656.91329387,84292123.72052653,116220468.2058125 +2,4.0,0.0,3027831.662547251,4232563.395784442 +3,5.0,0.0,814718.2931617,667412.6145220067 +4,6.0,19769737.443290893,25946536.94788723,15256613.822737923 +5,7.0,15083952.726032479,14719570.784554532,11882839.70348706 +6,8.0,0.0,2277920.5184312323,1942789.2956770866 +7,10.0,4854729.25883474,12877950.34415196,0.0 +8,11.0,1029415.0130157267,0.0,4012725.880463593 +9,12.0,88462686.27541009,51400636.98149244,91780479.6000601 +10,13.0,2312182.9338387563,0.0,1896944.6217923078 +11,14.0,0.0,44729007.606007695,23645236.062159825 +12,15.0,3234271.342276033,0.0,2601596.1264230423 +13,16.0,1929198.4170001938,3448090.041184255,0.0 +14,17.0,0.0,798886.7831564497,1101602.2693081151 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--- a/utils.R Mon Jun 26 13:55:56 2023 +0000 +++ b/utils.R Thu Jul 20 06:29:06 2023 +0000 @@ -2,36 +2,36 @@ library(dplyr) load_table <- function(filename, filetype) { - if (filename == "None") { - return(NULL) - } - if (filetype == "csv") { - return(as.data.frame(read.csv(filename))) - } else { - return(as.data.frame(arrow::read_parquet(filename))) - } + if (filename == "None") { + return(NULL) + } + if (filetype == "csv") { + return(as.data.frame(read.csv(filename))) + } else { + return(as.data.frame(arrow::read_parquet(filename))) + } } save_table <- function(table, filename, filetype) { - if (filetype == "csv") { - write.csv(table, filename, row.names = FALSE) - } else { - arrow::write_parquet(table, filename) - } + if (filetype == "csv") { + write.csv(table, filename, row.names = FALSE) + } else { + arrow::write_parquet(table, filename) + } } create_filter_by_adducts <- function(comma_separated_values) { - if (comma_separated_values == "None") { - return(NA) - } - filter_by <- strsplit(trimws(comma_separated_values), ",")[[1]] - return(filter_by) + if (comma_separated_values == "None") { + return(NA) + } + filter_by <- strsplit(trimws(comma_separated_values), ",")[[1]] + return(filter_by) } create_peak_table <- function(metadata_table, intensity_table) { - metadata_table <- select(metadata_table, id, mz, rt) - peak_table <- inner_join(metadata_table, intensity_table, by = "id") - peak_table <- rename(peak_table, peak = id) - peak_table$peak <- as.integer(peak_table$peak) - return(peak_table) + metadata_table <- select(metadata_table, id, mz, rt) + peak_table <- inner_join(metadata_table, intensity_table, by = "id") + peak_table <- rename(peak_table, peak = id) + peak_table$peak <- as.integer(peak_table$peak) + return(peak_table) }