MetaboLights

application/xml

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The metabolites were identified by accuracy mass and MS/MS data which were matched with HMDB (http://www.hmdb.ca)[8], massbank (http://www.massbank.jp/)[9], KEGG (https://www.genome.jp/kegg/)[12], LipidMaps (http://www.lipidmaps.org)[10], mzcloud (https://www.mzcloud.org)[11] and the metabolite database. The molecular weight of metabolites was determined according to the m/z (mass-to-charge ratio) of parent ions in MS data. Molecular formula was predicted by ppm (parts per million) and adduct ion, and then matched with the database. At the same time, the MS/MS data from quantitative table of MS/MS data, were matched with the fragment ions and other information of each metabolite in the database, so as to realize the MS/MS identification of metabolites.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseThe LC analysis was performed on a Vanquish UHPLC System (Thermo Fisher Scientific, USA).Chromatography was carried out with an ACQUITY UPLC ® HSS T3 (2.1×100 mm, 1.8 µm)(Waters, Milford, MA, USA). The column maintained at 40 ℃. The flow rate and injection volumewere set at 0.3 mL/min and 2 μL, respectively. For LC-ESI (+)-MS analysis, the mobile phasesconsisted of (B2) 0.1% formic acid in acetonitrile (v/v) and (A2) 0.1% formic acid in water (v/v).Separation was conducted under the following gradient: 0~1 min, 10% B2; 1~5 min, 10%~98% B2;5~6.5 min, 98% B2; 6.5~6.6 min, 98%~10% B2; 6.6~8 min, 10% B2. For LC-ESI (-)-MS analysis,the analytes was carried out with (B3) acetonitrile and (A3) ammonium formate (5mM).Separation was conducted under the following gradient: 0~1 min, 10% B3; 1~5 min, 10%~98% B3;5~6.5 min, 98% B3; 6.5~6.6 min, 98%~10% B3; 6.6~8 min, 10% B3Digital Phenomics and Dual-Fluid Metabolomics for Precision Stratification of Diabetic Kidney Disease: A Multicenter Cohort Study.æµ·ä¸½ å¼Beijing University of Chinese Medicineurinebloodmass spectrometry assay1. Thaw the experimental sample at 4℃, vortex the sample for 1 min after thawing, and mixevenly;2. Accurately transfer an appropriate amount of sample into a 2 mL centrifuge tube, add 100μL2-Amino-3-(2-chloro-phenyl)-propionic acid (4 ppm) solution prepared with 80% methanol waterand vortex for 1 min;3. Centrifuge for 10 min at 12,000 rpm and 4℃,filter the supernatant by 0.22 μm membrane andtransfer into the detection bottle for LC-MS detection.Homo sapienshttps://www.ebi.ac.uk/metabolights/MTBLS14007Haili Zhang. Beijing University of Chinese Medicine. zhanghaili0112@163.com. The raw data were firstly converted to mzXML format by MSConvert in ProteoWizard  software package (v3.0.8789)[1] and processed using R XCMS(v3.12.0) for feature detection[2], retention time correction and alignment. Key parameters settings were set as follows: ppm=15, peakwidth=c(5, 30), mzdiff=0.01, method=centWave. The batch effect was then eliminated by correcting the data based on QC samples. Metabolites with RSD > 30% in QC samples were filtered and then used for subsequent data analysis.Treatmentzhanghaili0112@163.comUrine samples were collected from the subjects during their physical examination period. Morning mid-stream urine (30 mL) was uniformly collected. Prior to collection, the researchers informed the subjects that they were required to fast for 8-12 hours, and their dietary intake and medication usage from the previous day were recorded in detail. Subjects were excluded if they had consumed any foods or medications within 24 hours before sampling that could potentially affect the color of the urine.Blood samples were collected from the subjects in the early morning on the day of their physical examination. All subjects were required to fast for 8-12 hours before blood collection to minimize the impact of dietary factors on blood metabolite levels. Venous blood (5 mL) was collected by professionally trained medical personnel using disposable sterile vacuum blood collection tubes. Strict aseptic procedures were followed during blood collection to avoid hemolysis and exogenous contamination.MetabolomicsDiabetic NephropathiesBiomarkersuntargeted metabolite profilingDiabetic NephropathiesBiomarkersuntargeted metabolite profilingMass spectrometric detection of metabolites was performed on Orbitrap Exploris 120 (ThermoFisher Scientific, USA) with ESI ion source. Simultaneous MS1 and MS/MS (Full MS-ddMS2 mode,data-dependent MS/MS) acquisition was used. The parameters were as follows: sheath gaspressure, 40 arb; aux gas flow, 10 arb; spray voltage, 3.50 kV and -2.50 kV for ESI(+) and ESI(-),respectively; capillary temperature, 325 ℃; MS1 range, m/z 100-1000; MS1 resolving power,60000 FWHM; number of data dependant scans per cycle, 4; MS/MS resolving power, 15000 FWHM; normalized collision energy, 30%; dynamic exclusion time, automaticDgla-TGPhenylpyruvateCorticosteroneQuercetin 3-glucosyl-(1->2)-galactosidealpha-hydroxysalmeterolRiboflavinL-Octanoylcarnitine4-Hydroxynonenal glutathioneD-Tartaric acidSolanidine4-(4-Methylphenyl)-2-butanone3-Oxododecanoyl-CoAStearoylcarnitineEctoine1,6-Digalloyl-beta-D-glucopyranose1-Palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine2,6-DimethylanilineQuinolineAltretamine1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine1,2-di-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholineTrans-4-hydroxyproline1-Phenyl-2,4-pentadiyn-1-oneAlkannin2,5-Diisothiocyanatobenzenesulfonate1-Isothiocyanato-7-(methylthio)heptaneBiotin2,2'_5',2''-TerthiopheneMethylphosphate3-Hydroxyanthranilic Acid1,5-Naphthalenediamine1-(5-Methyl-2-thienyl)-1-propanone(Z)-Farnesol1-MethylxanthinePhenolindole-3-glycolPE(18_2(9Z,12Z)_18_2(9Z,12Z))CapryloylglycineApstatinPA(i-13_0_i-15_0)PhytonadioneImidocarbSM(d18_0_22_1(13Z)(OH))5-Aminoimidazole ribonucleotideTristearinLysoPC(15_0_0_0)9-cis-Retinoic acid4-(2'-carboxyphenyl)-4-oxobutyryl-CoAButyrylcarnitineEstradiolUbiquinone 612-Ketodeoxycholic acidPhenylacetyl-CoACannabinolcreatinine4-(Dimethylamino)benzaldehydel-Alanyl-l-leucineChloroxineEstriolDicyclomine11-beta-Hydroxyandrosterone-3-glucuronideMG(16_0_0_0_0_0)N-Acetyl-L-glutamate 5-semialdehydeResacetophenoneLongistylin AGlutamylisoleucineXanthoplanineFusaric AcidGamma-GlutamyltyrosineCapsanthinN-desmethylimatiniball-trans-Heptaprenyl diphosphateFenpropidinTG(15_0_18_2(9Z,12Z)_22_4(7Z,10Z,13Z,16Z))1,3-Dilinolenoylglycerolmethyl L-leucinate1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolaminegamma-GlutamylphenylalaninePizotyline11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassinEpoxomicin9-DecenoylcarnitineIsoetharineMethylselenopyruvatepregn-5-ene-3,20-dione-17-olGravelliferonePalmitaldehydeN-Methyl-L-prolineSM(d18_1_14_0)Diadenosine hexaphosphateTfllr-NH22-Oxo-4-methylthiobutanoic acidChlorprophamDual-release hydrocortisoneColfosceril palmitateLicoricesaponin E2DiethylphosphatePraziquantel1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine2,6-Dimethoxy-4-methylphenolSalicylaldehydeHydroxyprolyl-Lysine1-acyl-PAF1-PalmitoylphosphatidylcholineDihydrocortisolTG(16_0_22_5(4Z,7Z,10Z,13Z,16Z)_20_4(8Z,11Z,14Z,17Z))UrobilinogenRosamicinalpha-Tocotrienoxyl radicalPeonidin 3-rhamnoside 5-glucosideAraloside AAzimilideChenodeoxycholyltryptophan3-Sulfinylpyruvic acidmebeverine3-MethylxanthineCanthaxanthin13-Docosenamide(S)-Hydroxyhexanoyl-CoA3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol2-Biphenylol3-Carbamoyl-2-phenylpropionaldehydeS-methylcysteineRonilanValine betainePC(22_6(4Z,7Z,10Z,13Z,16Z,19Z)_20_4(8Z,11Z,14Z,17Z))HomoarecolineMontecristinCholine Alfoscerate2'-O-MethylglabridinAprindineHexadecenoylcarnitinebeta1-Chaconine2-MethylindoleMemantine4-Hydroxyquinoline1,2-Dihexadecanoyl-rac-glycero-3-phosphoethanolamineN2-Methylguanine1,3-Dichloroacetone2-Pentanone2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinoneUridineAsparaginyl-Valine(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acidL-argininium(1+)2-Pentadecanone(3R,4R)-3,4-dihydroxyoxolan-2-oneEthyl vanillateCarbidopaIsovalerylcarnitineAcetyl-DL-carnitineIndoleRetinoid 9CUAB30Desethyl atrazineDeferiproneAcipimoxProstaglandin A1Norcholic acidValeramide2-OctenoylcarnitineTetrahydropteroyltri-L-glutamic acidProanthocyanidinAcetyl-N-formyl-5-methoxykynurenamineL-DilinoleoyllecithinLoliolideo-CresolPenicillanic acidcyclo(L-Pro-L-Val)PC(18_1(9Z)_16_0)1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine5-Methyl-2-phenyl-2-hexenalDehydroxypaxillinePC(P-18_0_20_0)N-MethylvalineTG(18_3(9Z,12Z,15Z)_18_2(9Z,12Z)_18_4(6Z,9Z,12Z,15Z))L-TyrosineL-galacto-2-HeptuloseStearic acid amideDiisopropyl sulfideCyclohexanecarboxamide, N-ethyl-5-methyl-2-(1-methylethyl)-1-NaphthylamineUndecaprenyl diphosphate1-Methylpyrrolidine-2-carboxylic acidHomo-L-arginineChlorphenesinBetonicine(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylateL-PhenylalanineSucrose2,4-ToluenediamineD-Alpha-aminobutyric acid2-BenzofurancarboxaldehydeN-(4-hydroxyphenyl)ethoxycarbothioamideN-Oxide abiraterone sulfateN-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamideCer(d18_0_20_0)(1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol(R)-Amphetamine1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholineN-Chlorophenylalanineax-4'-Hydroxy-3-'-methoxymaysinAuristatin EDiphenoxylateEcgonineSpermidine3-DehydrosphinganineSphingosineH-Gly-Arg-Gly-Asp-D-Ser-Pro-OH1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholineIsokobusoneTerguride2-AminonaphthaleneCarbendazim6-Methoxymellein3-EpidemissidineBenzenepropanenitrileQuinoneTerephthalic acid5-MethylthioriboseN-UndecanoylglycineAspartylleucine2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinolPropionylcarnitineBuprenorphineLysineN-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonateL-kynurenineN-Chloroacetyl-2,6-diethylanilineL-Prolinamide5,9_6,9-Diepoxy-3-megastigmenePhenylacetaldehyde2,4-Pentadien-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E)-Vinaginsenoside R3Paeonol9-Hydroxyfluorene17-(Cyclopropylmethyl)-18-(2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-olPiribedil3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide3-OxobutanoylcarnitineCyclohexanonedelta-ValerobetaineBenzimidazole1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolaminetrans-Geranylgeranylbixin2-Ethylacrylic acidPC(14_1(9Z)_20_4(5Z,8Z,11Z,14Z))1,2-Diacylglycerol-LD-PI-pool2-Chlorobenzoic acid2-hydroxyphytanic acidPC(15_0_14_1(9Z))Benz(cd)indole-6-carboxamide, 4-(dipropylamino)-1,3,4,5-tetrahydro-D-PantethineCer(d18_1_24_1(15Z))(+)-ButaclamolCiticolineO-Decanoyl-L-carnitineAspartate1-O-Hexadecyl-sn-glycero-3-phosphocholine2-Pentenoic acidGuanidinoacetatePC(20_5(5Z,8Z,11Z,14Z,17Z)_18_4(6Z,9Z,12Z,15Z))NicardipineEtidronic acid2-Phenylacetamide(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triolValineStachydrineUroporphyrinogen IIIN-AcetylleucineGalaxolideN-Acetyl-L-arginine3-Formyl-6-hydroxyindoleTetrahydrofuran2-Methylglutaconic acidL-HexanoylcarnitineParomomycinThiabendazoleGyromitrinN-(2-hydroxyethyl)icosanamide3-Methylene-indolenine5-Hexyltetrahydro-2-furanoctanoic acidTheobromine4-HydroxycinnamaldehydePralatrexateDe-O-methyldihydrosterigmatocystinPhenylalanyltryptophanDG(18_1(9Z)_18_1(9Z)_0_0)Leu-Leugamma-GlutamylvalineO-linoleyl-L-carnitine3-chlorobenzoateDihydroergocornineProglobeflowery acidFlavin adenine dinucleotideDulciol A2-Chloro-5-methyl-cis-dienelactoneIsothiocyanatesCyclopentanone1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholineFarnesal1-Aminocyclopropane-1-carboxylic acidLotaustralin3-Hydroxy-4,5-dimethyl-2(5H)-furanoneDeoxyuridine triphosphate1-deoxy-L-glycero-tetrulose 4-phosphate4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acidcis-2-Octene6-Hydroxynicotinic acidPC(18_2_20_4)19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acidGinsenoside Rh2Floionolic acidClopyralidAsp-Phe1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholineGinsenoside Rh4Glycolithocholate sulphate2,3,5-Trichloromaleylacetate(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acidNifekalantMisonidazole2-Propenyl cyclohexanebutanoateIsoquinolineNitrosobenzeneMethylarsonateHomostachydrineCapsiamideThreonylglutamineMorphine-3-glucuronideGalactosylhydroxylysine3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamineRisedronateEcgonine methyl esterTrimethylamine N-oxideLysoPE(18_2_0_0)GenisteinVardenafilChrysene1-MethylhistidinePE-NMe(16_0_16_0)HydrocortisoneCyclo(L-leucyl-L-phenylalanyl)LysoPC(18_0_0_0)AllysinePC(22_6(4Z,7Z,10Z,13Z,16Z,19Z)_18_4(6Z,9Z,12Z,15Z))Sphinganine1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine4-HydroxyquinazolineAcetyl-L-Carnitine1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol(N-acetylneuraminosyl(a2-6)lactosamine)7,8-DihydroneopterinPE(P-18_0_22_6(4Z,7Z,10Z,13Z,16Z,19Z))Tryptoquivaline5H-CyclopentapyrazineProstaglandin J2EscitalopramCholecalciferolDobutaminep-Methyl acetophenonebeta-CarotinalNootkatoneCapsorubinStercobilin(1R,4S,5R)-4-Thujanol2-Hydroxyglutaric acidPC(14_1(9Z)_22_2(13Z,16Z))2-Stearoyl-sn-glycero-3-phosphocholine1-MethyladenosineLysoPC(16_1(9Z)_0_0)DecylubiquinoneBoceprevirAPC3-Amino-4-hydroxybenzoic acid5-(3-Pyridyl)-2-hydroxytetrahydrofuranMaltolIsoflurophateFosinoprilProgesteroneDihydromorphineBenzylamineEpothilone B1-Pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine1-Methylhistamine1-Chloro-3-nitrobenzeneproline dl-formIle-AspAllantoinLysoPC P-18_13,3'-Dithiobis[2-methylfuran]SpiroxamineMethylcyclopentaneTetraethylene GlycolGeranylacetoneL-ThreonineHypromellosum5-Hydroxyvalproic acid3-Hexaprenyl-4-hydroxybenzoic acid2-Hydroxyadipic acid8-Amino-7-oxononanoic acidSphingosine 1-Phosphate3-O-Sulfogalactosylceramide (d18_1_16_0)IsoliquiritigeninPyridoxalN-AcetylcarnosineL-alpha-Phosphatidylcholine, beta-(cis-8,11,14-eicosatrienoyl)-gamma-O-hexadecylTranylcypromineFalcarindiolPhytolFAL 8_1MethionineBarbituric acidVitamin D2 3-glucuronideCatecholPC(16_0_15_0)HematoporphyrinLauroylcarnitine6-hydroxychlorzoxazoneChenodeoxycholyllysineElamipretideGraveolinine2-AcetyloxazoleN2,N5-DiacetylornithineSodium dihydrogen citratePC(18_3(9Z,12Z,15Z)_18_3(9Z,12Z,15Z))Dihydroceramide1-Chloro-2-nitrobenzene4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolL-HistidinolGabapentin3-Sulfopyruvic acidCoproporphyrinogen IIIFenfluramineCuscohygrineMethoxsalenPC(O-16_0_20_5(5Z,8Z,11Z,14Z,17Z))S-Trichlorovinyl-N-acetylcysteineHyperforinWithaperuvin GAdrenoyl ethanolamide1-Phenyl-1,4-epoxy-1h,4h-naphtho[1,8-de][1,2]dioxepinN-Desmethyltamoxifen(S)-3-Methylthiohexyl acetatePC(16_1(9Z)_18_1(9Z))OrlistatN-Hydroxy-1-aminonaphthaleneL-TryptophanTriethanolamine4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-olArgininic acidPC(20_4(5Z,8Z,11Z,14Z)_15_0)Niacinamide2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanolDopamine1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholineDeoxyuridinePC(14_1(9Z)_20_3(8Z,11Z,14Z))Kojic acid4-Guanidinobutanoic acid5-hydroxypentanoyl-CoATamoxifen1-Myristoyl-sn-glycero-3-phosphocholineProlylhydroxyprolineCholesterolNifedipineLysoPC(20_3(5Z,8Z,11Z)_0_0)TestosteroneTG(18_2(9Z,12Z)_18_1(9Z)_18_4(6Z,9Z,12Z,15Z))4,8 Dimethylnonanoyl carnitine(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamideDimethylallylpyrophosphateTG(16_0_20_3n6_22_6(4Z,7Z,10Z,13Z,16Z,19Z))4-Chlorophenoxyacetic acidRacemethionineN-oleoylglycinePC(16_0_P-16_0)1,7-Dimethyluric acidNorleucine1-Piperideine-2-carboxylic acidLysoPC(22_6_0_0)Aprobarbital3-Methylbenzaldehyde(3S,8aS)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dioneQuinaldic AcidCreatineAminocaproic acidCortolPhytosphingosineEthyl arachidonateHippuric AcidEthylene diamine tetra (methylene phosphonic acid)EduleinePhenylac-Gln-OH(R)-5-Diphosphomevalonic acidDihydrojasmonic acidRetapamulinTricrocinS-Methyl methanesulfinothioate2-[[3-[[2-(Dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylanilineEthosuximideL-CystineOctinoxate9,10-Dihydroxystearic acidProtoheme2,4,5-TrihydroxybutyrophenoneLevamisoleCinnamyl acetateN2,N2-DimethylguanosineAerobactinDicofolTG(22_2(13Z,16Z)_15_0_18_4(6Z,9Z,12Z,15Z))(R)-MyclobutanilCeanothine DMethylphosphonic acid5-(Methylthio)-2,3-dioxopentyl phosphate2,4-Dihydroxythiazole7,8-diaminopelargonateMyristic acid(3S)-3-Amino-4-aminooxy-4-oxobutanoic acid2-Hydroxycinnamic acid, (2E)-N6-Carbamoyl-L-threonyladenosineHypoxanthineisochorismateL-ArginineMethyl Jasmonate5-HydroxyisourateMethyl Nicotinate3-Oxoadipyl-CoACysteic acidQuercetin 3-O-xylosyl-rutinosideDehydrophytosphingosineN8-AcetylspermidineMelagatranDocosatetraenylethanolamideN6,N6,N6-Trimethyl-L-lysinephe-phe5-HydroxyindoleNebivololHis-TrpL-Glutamic acidZerumboneTropineCyanidin 3-(6'-p-coumarylsambubioside)2-(3-Phenylpropyl)Pyridine15(S)-HPETELeucyl-Lysine3-amino-3-(4-hydroxyphenyl)propanoic acidDihydropteridineNicotinuric acidN-Acetyl-1-methylhistidineJunosidineD-ProlineSquamocin KL-SerineEremopetasin sulfoxide5-HydroxylorcaserinO-[(9Z)-17-Carboxyheptadec-9-enoyl]carnitine(ent-6alpha,7alpha)-6,7-Dihydroxy-16-kauren-19-oic acid3H-PhenoxazineKanzonol K2-Undecyl-4(1H)-quinolinoneL-Histidine trimethylbetaineUroporphyrin IDibutyl disulfideO-acetylhomoserineDioleoyl phosphatidylserinePC(18_2(9Z,12Z)_16_1(9Z))1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide5-Aminoimidazole-4-carboxamideD-methionine (S)-S-oxideDihydroxyacetone phosphateMagnesium octadecanoateButanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-3,4-Dimethylbenzoic acidPC(20_5(5Z,8Z,11Z,14Z,17Z)_20_5(5Z,8Z,11Z,14Z,17Z))(3S)-3-hydroxycyclocitralProtocatechuic acid2,4-DinitroanisolePC(22_5(7Z,10Z,13Z,16Z,19Z)_22_5(7Z,10Z,13Z,16Z,19Z))Guan-fu base AMesoxalic acidHistidineTetrahydrobiopterin(3a,5b,7a)-3,7-Dihydroxycholan-24-oic acidViolaxanthinVitamin A2 aldehyde6-Oxocyclohex-1-ene-1-carboxyl-CoAAdrenorphinPhylloquinol3-Thiomorpholinecarboxylic acidPentadecanoylcarnitineCaffeineHovenidulcigenin A1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholineMyristoylcarnitine2-Amino-3-phosphonopropionic acidConcanamycin1-O-Palmitoyl-2-O-linoleoyl-D-glycerolTetrahydropteridineArachidonyl-2-chloroethylamide6-Aminopenicillanic acidArbutinVanylglycolNafazatromN-Demethyl Mifepristonethiazolinedione1-O-Octadecyl-SN-glycero-3-phosphocholine3-Hexenedioic acidAgrocybinTetramethylpyrazinePC(18_3(6Z,9Z,12Z)_20_4(5Z,8Z,11Z,14Z))TheophyllineCE(16_2)2,4,14-Eicosatrienoic acid isobutylamide3-(3,5-Dichlorophenyl)-4-hydroxy-1,3-thiazol-2-oneFructose-1,6-Diphosphate4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-olPC(16_0_18_1(9Z)-O(12,13))Glutarylcarnitine (C5-DC)Platelet-activating factorD-4-O-Methyl-myo-inositolLysoPC(16_0_0_0)N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophanLofexidineQuinoline-4-carboxylic acidCer(d18_0_26_0)Penitrem D17a-Hydroxypregnenolonealpha-AllocryptopineLacinilene C4-Fluoromuconolactone(1R,9R,13R)-1,13-Dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-olN'-nitrosonornicotine1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine2-Decaprenyl-6-methoxyphenolIndoleacetic acidTridemorphL-Tryptophan betaineHydroxyhydroquinoneTG(18_3(9Z,12Z,15Z)_18_2(9Z,12Z)_18_3(9Z,12Z,15Z))Methionine Sulfoxide7alpha-Hydroxy-3-oxo-4-cholestenoic acidEdaravonePyridoxamine3beta-Dihydroxymarasmene1,2,3,4-Tetrachlorobenzene6b-Hydroxymethandienone4-(Trimethylammonio)butanoateMethyl sulfateXanthineMoxidectinTocainideCordycepinAzelnidipineAntheraxanthin A1-Isopropyl-N-((6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl)-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamidePC(18_3(6Z,9Z,12Z)_18_3(6Z,9Z,12Z))Urea, N-butyl-N'-(2-(3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy)-6-methylphenyl)-2-(2-Methylpropyl)pyridine1-Stearoylglycerophosphoserine2-(2-Butoxyethoxy)EthanolMG(18_1(9Z)_0_0_0_0)zeta-Carotene epoxidePC(14_0_18_1(11Z))Asparagusic acidNicotinic acidbismuth sucrose octasulfate1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholineAsolectinPC(18_2(9Z,12Z)_P-18_1(9Z))AmrinoneN-{(2R)-2-Hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-YL]ethyl}-N-isopentylbenzenesulfonamide7-MethylxanthosineIndolinePalmitoyl Ara-CAntibiotic 205t3Acolongifloriside KPC(15_0_20_4)trans-O-Methylgrandmarin(Z)-S-1-Propenyl methanesulfinothioatePC(18_3(6Z,9Z,12Z)_18_4(6Z,9Z,12Z,15Z))Asymmetric dimethylarginine8-HydroxyguaninePipecolic acid, (-)-MercaptopurineLiquid thiophthene3-ButylpyridinePC(18_1(9Z)_18_0)LysoPC(18_3(6Z,9Z,12Z)_0_0)3-Methylbutyl benzoate3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-aminePyrene1-Pyrroline-5-carboxylic acidLysoPC(22_5_0_0)1,2-Dihexadecanoyl-sn-glycero-3-phosphoethanolamineIrbesartan3,7-Dihydroxy-12-oxocholanoic acid2-Sulfamoylacetic AcidLysoPC(20_4(5Z,8Z,11Z,14Z)_0_0)6''-O-(3-Hydroxy-3-methylglutaroyl)astragalinFluorapacinGalacturonic acidBilirubin diglucuronideProtoporphyrin IXAsarone6a, 3'-p-DihydroxypaclitaxelSarsasapogeninHeptadecanoyl carnitine3-hydroxyoctanoyl carnitine3-Oxohexanoyl-CoAPC 34_32-Piperidone(3-Phenoxyphenyl)methanol3-(Indol-3-yl)propionic acidPhthalic anhydrideSalvigeninOxybenzone4-Chlorobenzaldehydemagnesium-protoporphyrin IX 13-monomethyl ester3-Hydroxybutyrylcarnitine3-HydroxyneogrifolinIsonicotinylglycine4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid4-Hydroxyphenylpyruvic acid2,5-Dihydro-2,4,5-trimethylthiazoleST 19_2;O33'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone1,3-DimethyluracilGamma-linolenyl carnitine2-Isopropylphenyl methylcarbamateEpsilon-caprolactamSpirolide CD-OrnithineSpirolide DPKG Inhibitor17a,20a-DihydroxycholesterolHomomethionineTG(18_3(6Z,9Z,12Z)_18_2(9Z,12Z)_18_3(6Z,9Z,12Z))LysoPC(18_3(9Z,12Z,15Z))Imidazoleacetic acid3,4-DihydroxyphenylglycolQuercetin 3-sophorotrioside2-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)benzoic acid2-Pentanamido-3-phenylpropanoic acid2,5-Furandicarboxylic acid3-Amino-5-hydroxybenzoic acidIrinotecanIndole-3-carboxylic acidChlorpheniramine1-Heptadecanoyl-sn-glycero-3-phosphocholineDecyl acetate1-HydroxypyreneNorvalineO-Sulfotyrosine22-Acetylpriverogenin BGlutaryl-CoAPC(16_0_22_5(4Z,7Z,10Z,13Z,16Z))falseDigital Phenomics and Dual-Fluid Metabolomics for Precision Stratification of Diabetic Kidney Disease: A Multicenter Cohort StudyWe conducted a prospective-retrospective two-center cohort study involving 364 participants. The Discovery Cohort (n=282) enrolled from two centers consisted of healthy controls (n=80), patients with type 2 diabetes mellitus (T2DM) without kidney disease (n=102), and patients with confirmed DKD (n=100). An independent External Validation Cohort (n=82) was established to assess model generalizability. We developed a standardized 'Digital Urine' analysis pipeline using computer vision algorithms to quantify chromatic and foam stability phenotypes. Concurrently, dual-fluid metabolomics (untargeted LC-MS/MS and targeted 1H-NMR) was performed on serum and urine to map metabolic flux. The primary outcome was the construction and validation of a multi-modal disease classifier. The secondary outcome was the identification of metabolite flux ratios reflecting renal tubular transporter function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