Raw data were imported into Progenesis QI v3.0 software (Waters Corporation, Milford, USA) for baseline filtering, peak detection, integration, retention time correction, and peak alignment. Feature annotation was performed by matching the MS and MS/MS spectra against metabolic databases. The mass tolerance for MS matching was set to < 10 ppm, and metabolite identification was based on the MS/MS matching score. The primary databases utilized included major public repositories such as HMDB (http://www.hmdb.ca/) and METLIN (https://metlin.scripps.edu/), as well as an in-house database.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase","Liquid Chromatography MS - positive - reverse-phase"],"chromatography_protocol":["The mobile phases consisted of (A) 95% water and 5% acetonitrile containing 0.1% formic acid, and (B) 47.5% acetonitrile, 47.5% isopropanol, and 5% water containing 0.1% formic acid. In positive ion mode, the gradient program was as follows: 0–3 min, 0%–20% B; 3–4.5 min, 20%–35% B; 4.5–5 min, 35%–100% B; 5–6.3 min, 100% B; 6.3–6.4 min, 100%–0% B; 6.4–8 min, 0% B. In negative ion mode, the gradient was: 0–1.5 min, 0%–5% B; 1.5–2 min, 5%–10% B; 2–4.5 min, 10%–30% B; 4.5–5 min, 30%–100% B; 5–6.3 min, 100% B; 6.3–6.4 min, 100%–0% B; 6.4–8 min, 0% B. The injection volume was 3 μL, the flow rate was 0.40 mL/min, and the column temperature was maintained at 40 °C.
"],"publication":["Integrated Metabolomics and Gut Microbiota Analysis to Elucidate the Underlying Mechanisms of Xuanfei Heji Against Chronic Obstructive Pulmonary Disease."],"submitter_name":["Jianping Liu"],"submitter_affiliation":["Nanjing University of Chinese Medicine"],"organism_part":["blood serum"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["We accurately aliquoted an appropriate volume of serum and added 400 μL of cold methanol solution (methanol:water = 4:1, v/v). After vortex mixing, we performed ultrasonic extraction on ice three times, with each cycle lasting 10 min. The samples were then incubated at -20°C for 30 min, followed by centrifugation at 13,000 × g and 4°C for 15 min. The resulting supernatant was collected for subsequent analysis.
"],"organism":["Rattus norvegicus"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14337"],"author":["Tian Xin. 202411341@njucm.edu.cn.","Ningxing Duan. 3079720052@qq.com.","Jianping Liu. Nanjing University of Chinese Medicine. oyoliuliuball@163.com."],"data_transformation_protocol":["The raw metabolic features were subjected to a series of preprocessing steps. (1) Missing value filtration: Metabolic features with missing values exceeding 20% within every experimental group were deemed unreliable and removed; only features exhibiting a missing rate ≤ 20% in at least one experimental group were retained. (2) Missing value imputation: For the retained features, missing values were imputed using a half-minimum value approach, where the imputed value was set to one-half of the minimum detected value within the corresponding group. (3) Normalization: Data were normalized using an internal standard (IS) normalization method. 2-Chloro-L-phenylalanine was employed as the internal standard for both positive and negative ionization modes, respectively. (4) Quality control (QC) filtering: Only metabolic features with a relative standard deviation (RSD) ≤ 30% in the pooled QC samples were retained for further analysis. (5) Data transformation: The quantitative data obtained after the aforementioned preprocessing were subjected to log10 transformation to approximate a normal distribution for subsequent statistical modeling.
"],"study_factor":["Group"],"submitter_email":["oyoliuliuball@163.com"],"sample_collection_protocol":["Rats were anesthetized with isoflurane, and blood samples were drawn from the abdominal aorta. After allowing the blood samples to stand at room temperature for 40 min, we centrifuged them at 4000 r/min and 4°C for 10 min. The separated serum was aliquoted and stored at -80°C.
"],"omics_type":["Metabolomics"],"study_design":["ultra-performance liquid chromatography-mass spectrometry","Thermo Scientific Vanquish UHPLC System","pooled quality control sample","Metabolomics","Thermo Scientific Orbitrap Exploris 240","untargeted analysis","Rattus norvegicus","blood serum","chronic obstructive pulmonary disease","Traditional Chinese Medicine","experimental sample"],"curator_keywords":["ultra-performance liquid chromatography-mass spectrometry","Thermo Scientific Vanquish UHPLC System","pooled quality control sample","Metabolomics","Thermo Scientific Orbitrap Exploris 240","untargeted analysis","Rattus norvegicus","blood serum","chronic obstructive pulmonary disease","Traditional Chinese Medicine","experimental sample"],"mass_spectrometry_protocol":["Samples were ionized by electrospray ionization (ESI), and mass spectral signals were acquired in both positive and negative ion modes over a mass scan range of m/z 70-1050. The ion source parameters were as follows: sheath gas flow rate, 60 arb; auxiliary gas flow rate, 20 arb; ion source heater temperature, 350 °C; capillary temperature, 320 °C; spray voltage, +3400 V in positive ion mode and -3000 V in negative ion mode; S-lens RF level, 70. Data were acquired in data-dependent acquisition (DDA) mode. Full-scan MS spectra were acquired at a resolution of 60,000, and MS/MS spectra were acquired at a resolution of 15,000. Higher-energy collisional dissociation (HCD) fragmentation was performed using normalized collision energies of 20%, 40%, and 60%.
"],"metabolite_name":["2,8-Dihydroxyquinoline-Beta-D-Glucuronide","4-Hydroxynonenal","Pc(O-8:0/14:1)","Cp 47,497-C8-Homolog C-8-Hydroxy Metabolite","Acetovanillone","Colforsin Daropate","N-Acetyl-Dl-Valine","Pe(18:1/0:0)","Ser Leu Ser Gly Leu","Lpc(O-18:0)","L-Rhamnulose","Arg-Asp-Asp","Pi(38:5)","Phe-Gly-Ile","Isophthalic Acid","3-Indole Carboxylic Acid Glucuronide","(+/-)-Trans-And Cis-2-Hexenal Propylene Glycol Acetal","5-Amino-2-Methylbenzenesulfonic Acid","1-Nonadecanoyl-Glycero-3-Phosphoserine","Deoxycholic Acid","Ketoleucine","Lps(18:2)","P-Cresol Glucuronide","H-Dl-Arg-Dl-Glu-Dl-Glu-Oh","9,10-Dihydroxy-3,6,6-Trimethyl-12-Oxatetracyclo[8.3.0.01,3.04,8]Tridecan-13-One","Prostaglandin H2","Pe(Dime(11,5)/20:3(6,8,11)-Oh(5))","15(S)-Hpede","4-Hydroxy-3-[2-(2-Hydroxyphenyl)-2-Oxoethyl]Chromen-2-One","Pc(18:2/18:3)","Lpc(O-18:1)","Citrulline","(Z)-6,9,10-Trihydroxyoctadec-7-Enoic Acid","Phosphoglycolic Acid","N-Formyl-L-Methionine","Niazicinin","12-Hydroxy-13-(Hydroxymethyl)-3,5,7-Trimethyl-2,4-Tetradecadienedioic Acid","Edta Citrate","1,2-O-Isopropylidene-D-Glucofuranose","Prostaglandin E2","Griseofulvin","5-Methoxy-3,4-Methylenedioxyamphetamine","20-Carboxy-Leukotriene B4","Murocholic Acid","Octadecenedioic Acid","O-Methoxyphenyl Sulfate","Milbemycin Alpha10","Daidzein 7-O-Glucuronide","Lps(18:0)","7-Benzylidenenaltrexone","2-Hydroxypalmitic Acid","(Z)-2-Oct-7-Enylpent-2-Enedioic Acid","Blepharin","Captopril-Cysteine Disulfide","Pro-Glu","Lps(18:1)","1-Stearoylglycerophosphoglycerol","Benzoyl Glucuronide (Benzoic Acid)","3-Amino-2-Naphthoic Acid","Glyceraldehyde","Glutamylphenylalanine","Dodecanedioic Acid","Adp","Tachioside","8-Amino-7-Oxononanoic Acid","Hexadecanedioic Acid","9-Methyluric Acid","5,8,11-Trihydroxyoctadec-9-Enoic Acid","Lpi(18:2)","Acetylglycine","Kanamycin","Norophthalmic Acid","25-Acetylvulgaroside","Octadecanedioic Acid","4-Methylhippuric Acid","Glyceric Acid","Prostaglandin D2","2-((3-Sulfooxybenzoyl)Amino)Acetic Acid","(1R,2R,4R,5S)-(+)-P-Menthane-2,5-Diol","Anticopalic Acid","Pe(O-18:2/20:4)","Asp-Arg-Ile","Elemicin","Coumaroyl Quinic Acid","(2E,6E)-5,9-Dihydroxynonadeca-2,6-Dienoic Acid","Ps(Monome(13,5)/Monome(11,5))","4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone","Dgga(16:0/17:1)","Sapacitabine","2-((4-Chlorophenyl)Thio)-N-(4-(Pyridin-2-Yl)Thiazol-2-Yl)Acetamide","Geranyl Primeveroside","Contignasterol","Paramethadione","Sambutoxin","Tyr-Glu","D-Erythrose","Taiwapyrone","Lpi(18:0)","Lacosamide-Glucuronide","Monodictyphenone","Dihomolinoleic Acid","Phenylalanyl-Prolyl-Arginine Nitrile","Diethylpropion","Hippuric Acid Sulfate","Fumaric Acid","Acetaminophen Sulfate","Trp-Phe-Oh","Rostafuroxin","Odevixibat","Matairesinol","Pc(18:0/20:3)","Fahfa(5:0/22:5)","Ipamorelin","(S)-2-Acetolactate","Lpi(18:1)","Delta-Tocotrienol","Lpc(20:4)","Pc(17:0/18:2)","14,15-Dihetre","Pinonic Acid","Monobutyl Phthalate","Trp-Glu","8,11-Eicosadiynoic Acid","St(24:1_O5_S)","2-[(Z)-Dodec-6-Enyl]-3-Hydroxypentanedioic Acid","D-1-[(3-Carboxypropyl)Amino]-1-Deoxyfructose","2-Hydroxy-3-Methylpentanoic Acid","5-S-Cysteinyl-D-Dopa","Pe(O-8:0/16:4)","(+/-)-Catechin","Norethindrone Acetate","Pi(36:2)","Parylene C","Buprenorphine","5-Tetradecynoic Acid","3-Amino-3-(4-Chlorophenyl)Propanoic Acid","8-(3-Hydroxybutyl)-1,5-Dimethyl-6-Oxabicyclo[3.2.1]Octan-3-Ol","2-Methylbutyrylglycine","4-Coumaric Acid","3-O-Methyl-A-Methyldopa","Pomaglumetad Methionil","P-Toluenesulfonic Acid","Resorufin","Nivalenol","Arginyl-Glycyl-Glutamyl-Serine","Diffractic Acid","N-Acetyl-L-Tyrosine","2-S-Cysteinyl-Dopa","5-Chloro-3-[2-(2,6-Difluorophenyl)Ethyl]-1H-Imidazo[4,5-B]Pyridine-2-Thione","Levomefolic Acid","Hexcer(22:3_2O/22:6)","Narirutin 4'-Glucoside","Xanthosine","Glu-Val","Val-Gly-Tyr","N-Linoleoyl Histidine","3-(3-Methyl-5-Oxo-4,5-Dihydro-1H-Pyrazol-1-Yl)Benzenesulfonic Acid","4-Phenyl-6-Thiophen-3-Yl-3,6-Dihydro-1,3-Thiazine-2-Thione","Euscaphic Acid","2-Cis-Abscisate","Pe(22:6/0:0)","Norgestrel","Suberic Acid","Pargyline","Trisjuglone","Prostaglandin K1","N-(1-Deoxy-1-Fructosyl)Tyrosine","2,6-Dihydroxybenzoic Acid","Perfluoroethylcyclohexane","Lnape(18:2/N-18:2)","Leptin F","Citalopram Propionic Acid","5-(4-Methoxy-5-Methyl-6-Oxopyran-2-Yl)-3-Methylhex-4-Enoic Acid","4-Pyridoxic Acid","Eicosapentaenoic Acid","Flurochloridone","2'-Deoxyuridine","2-Decenedioic Acid","Sakuranetin","Glycochenodeoxycholic Acid","Altamisic Acid","2-Methylglutaric Acid","5-Methoxysalicylic Acid Sulfate","10-Hydroxydecanoic Acid","Pleurotin","Cinnamoylglycine","6-Hydroxy-1H-Indole-3-Acetamide","Leucinic Acid","Glutamic Acid","8,9-Ee-14(Z)-E","N-Acetylsulphadiazine","Vulgarin","Vitamin C Phosphate","Apramycin","Monoethyl Phthalate","Hexyl Salicylic Acid","Itaconic Acid","Pheneturide","3-Deoxyuridine","Pc(18:0/22:6)","12-Hhtre","4-Amino-3-Hydroxybutyric Acid","Nystatin A3","3-Methyl-2-Oxovaleric Acid","Lactic Acid","N-Acetylasparagine","Biocytin","D,L-Buthionine","Pc(18:0/22:5)","N-Heptafluorobutyrylproline","Lpc(22:6)","Gly-Val-Phe","Phorbol 12-Myristate 13-Acetate","Taurine","Docosapentaenoic Acid","Lpe(O-20:1)","Dodecyl Sulfate","Hepoxilin B3","Viprostol","Chrysoeriol 7-Glucuronide","6,18,19-Trihydroxytrachyloban-2-One","5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)Heptan-3-One","Pl","De-O-Methylsterigmatocystin","L-Leucine","Nafenopin","Trp-Gly-Ile","2-Hydroxyadipic Acid","3-[4-Hydroxy-3-(3-Methyl-2-Butenyl)Phenyl]-2-Propenal","Danazol","4-Oxoproline","Demissidine","Cholesterol Sulfate","Lpe(O-20:0)","Aminocatechol N-Acetate Sulfate","3-Hydroxy-4-(2,6,7-Trihydroxy-6-Methylheptan-2-Yl)Benzoic Acid","Pravastatin Lactone","Ubiquinone-1","Deoxycorticosterone Acetate","Quinol Glucuronide","L-4-Chlorotryptophan","Ethyl Glucuronide","Lpc(17:0)","Phosphatidylinositol(18:0-22:6)","(E)-3,10-Dihydroxy-12-Methoxy-4,9-Dimethyl-12-Oxododec-6-Enoic Acid","Ruscogenin","L-Tryptophan","Xanthinol","12-Oxo-Pda","11-Hydroxyaclacinomycin X","Ozolinone","4-(Beta-D-Glucopyranosyloxy)Phenylacetic Acid","Erythrono-1,4-Lactone","Mevastatin","1,5-Anhydro-2-O-(3,4,5-Trihydroxybenzoyl)-D-Glucitol","4-Ene-Valproic Acid","3-[(2,2-Dichlorovinyl)Thio]-L-Alanine","Cyclo-Dopa 5-O-Glucoside","Pi(16:0/20:3_3O)","Tryptamine","Met-Gln-Leu","Allylisopropylacetamide","Bacopaside I","2-Hydroxybutyric Acid","6-Beta-Hydroxydexamethasone","Pe(P-18:0/22:6)","8-(2-Hydroxy-3-Methoxy-3-Methylbutyl)-7-Methoxy-1-Benzopyran-2-One","Nirvanol","Oxiglutatione","Rubraflavone A","Ciprostene","4-Hydroxyantipyrine","Dcmp","Curvularin","N-Hydroxyl-Tryptamine","Succinic Acid","Kuwanon V","Lpa(20:4)","N1-(2,5-Dimethoxyphenyl)-2,2-Dichloroacetamide","1-(6-((3-Methoxyestra-1,3,5(10)-Trien-17-Yl)Amino)Hexyl)-1H-Pyrrole-2,5-Dione","2'-Hydroxypseudobaptigenin","N-Acetyl-L-Tryptophan","3-Indoleacrylic Acid","Simvastatin Hydroxy Acid","Methyl 4-Hydroxycinnamate","Linotroban","Gpser(18:3/4:0)","Cis-4-Hydroxycyclohexylacetic Acid","Phenyl Hydrogen Sulfate","Enterolactone","Kynurenic Acid","3-Methoxyphenol Sulfate","(E)-10-Hydroxy-8-Decenoic Acid","24,24-Difluoro-1Alpha,25-Dihydroxyvitamin D3","4-Fluoro-2-(Trifluoromethyl)Phenylacetic Acid","Peperinic Acid","Vanillin-4-Sulfate","Spongouridin","1-(4-O-Beta-D-Glucopyranosyl-3-Methoxyphenyl)-3,5-Dihydroxydecane","9-Hydroxymegastigma-4,6,7-Trien-3-One","3-Hydroxymethylantipyrine","Lpe(O-17:1)","16-Phenoxy Tetranor Pgf2Alpha","Vibunazole","L-Alpha-Amino-5-Oxo-2(5H)-Isoxazolepropanoic Acid","Prop-2-Ynyl N-[6-(4-Chlorophenoxy)Pyridin-3-Yl]Carbamate","Cyclo(Glycylleucylvalylleucylprolylseryl)","Phenyl Beta-D-Glucopyranosiduronic Acid","Pi(6 Keto-Pgf1Alpha/16:0)","Piliformic Acid","Nidurufin","1-(4-Chlorophenyl)-3-[(3,5-Dimethyl-1,2-Oxazol-4-Yl)Sulfonylamino]Urea","Val-Gly-Leu","3,4-Dihydroxybenzenesulfonic Acid","Sulfolithocholylglycine","Pc(Dime(11,3)/20:3(8Z,11Z,14Z)-2Oh(5,6))","Pangamic Acid","2,2'-Methylenebis(4-Methyl-6-Tert-Butylphenol)","3-Hydroxystigmast-5-En-7-One","Gly-Asp-Leu","4-(2-Acetylpyrrol-1-Yl)Butanoic Acid","Lpc(20:3)","Tyramine","2-N-Propyl-4-Oxopentanoic Acid","L-Ribulose","Trenbolone Acetate","Cis-Aconitic Acid","Uridine 2',3'-Cyclic Phosphate","Wkymvm","Nafazatrom","Taurine Glutamate","N-Acetyl-D-Tryptophan","N-Acetyl-D-Alloisoleucine","2-Phenylethanol Glucuronide","Valtrate","5-Pentacosenylresorcinol","N4-Acetylcytidine","Lpc(20:2)","Ginkgolic Acid","Arachidonic Acid","Dienogest","Gly-Pro-Arg-Pro-Lys","Ichangin 4-Glucoside","Phytosphingosine-1-P","N-Acetyl-L-Phenylalanine","Chlorthiamid","6S,9R-Dihydroxy-4,7E-Megastigmadien-3-One 9-[Apiosyl-(1->6)-Glucoside]","Sarpicillin","3-Dehydrocholic Acid","2-Aminooctanedioic Acid","Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(Carboxymethyl)-Oh) Sulfoxide","2,3-Dihydroxy-5-Methylthio-4-Pentenoic Acid","(3R)-8-Hydroxy-3-(4-Methoxyphenyl)-3,4-Dihydroisochromen-1-One","Furostanol","Dl-M-Tyrosine","Versiconol","2-(2-Ethylhexoxycarbonyl)Benzoic Acid","2-(Methylsulfonyl)-3-(Pyrazin-2-Ylamino)Acrylonitrile","Cholic Acid","3-Phenylpropionic Acid Sulfate","L-A-Lysophosphatidylserine","Lpc(20:1)","Doranidazole","8-Hydroxylinoleic Acid","Dihydroresveratrol 4'-Sulfate","Afzelechin","Tragopogonsaponin A","6,8-Dichloro-3-(5,6-Dimethyl-1H-Benzimidazol-2-Yl)Chromen-2-One","Coriolic Acid","L-Glutamine","Tetranor-12(R)-Hete","Gemfibrozil 1-O-Beta-Glucuronide","(3S)-3-(Benzyloxy)-L-Aspartic Acid","Lpc(20:0)","Indolelactic Acid","Methylnoradrenaline","Clomazone","Lpc(19:0)","Apigenin 7-Sulfate","1-Oleoyl Lysophosphatidic Acid","P-Cresol","Dl-Arginine","Pe(O-8:0/13:1)","Mandelic Acid","3-Hydroxysebacic Acid","Heptyl 4-Hydroxybenzoate","Sebacic Acid","Tubulysin","Haloxyfop","T0070907","10-Hydroxycarbazepine","Alpha-D-Glucose","6-Epikarpoxanthin","N-Arachidonoyl Threonine","Enoximone Sulfoxide","Limocitrin 3-Rhamnoside","3,4-Dimethyl-5-Pentyl-2-Furanpentadecanoic Acid","2-Mercaptobenzothiazole","4-Hydroxyhippuric Acid","Daphnoretin","3,4-Dihydro-9-Hydroxy-[1]Benzothieno[2,3-F]-1,4-Thiazepin-5(2H)-One","Met-Met-His","Sedoheptulose","Ile-Asp-Ser","Ps(6 Keto-Pgf1Alpha/18:2(9Z,12Z))","Thromboxane B2","2-(2-Hydroxyethyl)Phenyl Hydrogen Sulfate","Lpe(O-20:3)","3'-Hydroxy Puerarin","4-Allyl-2,6-Dimethoxyphenol","10-Hdohe","(+)-Trans-Carveol Glucoside","Baicalin","Vapiprost","Azelaic Acid","Glycodeoxycholic Acid","Angoletin","Glucoheptonic Acid","5-Hete","5-Benzyl-4-Hydroxy-2-Phenyl-1,3-Thiazin-6-One","Pe(Dime(11,3)/Lte4)","Muricatacin","2,8-Quinolinediol 8-Sulfate","4A-Carbinolamine Tetrahydrobiopterin","1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Oxypyrimidin-2-One","Arctinone A","4-Hydroxytriazolam","Pentyl 2-Furyl Ketone","12-Hepe","Caffeoyl C1-Glucuronide","Apigenin 7-O-Diglucuronide","Glutaminyltryptophan","(E)-4-(3,7-Dimethyl-2,6-Octadienyl)-1,3,5-Trihydroxyxanthone","Ps(40:4)","Glu-Leu","Val Ile Asp Lys","2-[3-(Sulfooxy)Phenyl]Acetic Acid","Tramiprosate","12'-Apo-B-Carotene-3,12'-Diol","Leu-Gly-Met","Leu-Asp","Lnape(20:4/N-16:0)","6-Epi-Albrassitriol","Ethotoin","Propyl 1-(Propylthio)Propyl Disulfide","11A-Hydroxy-3,6,10-Trimethyl-6,7,8,11-Tetrahydro-4H-Cyclodeca[B]Furan-2,5-Dione","(E)-2-O-Cinnamoyl-Beta-D-Glucopyranose","Hyocholic Acid","Gingerglycolipid C","Sm(16:3_2O/26:0)","Homovanillic Acid Sulfate","Lpe(20:4)","Pantothenic Acid","Phthalic Acid","Caffeoyl Quinic Acid","Devd-Amc","Firibastat","Kainic Acid","L-Erythro-Phenylserine","1H,1H,7H-Dodecafluoroheptan-1-Ol","4-Ethylphenol","2-Furoic Acid","Sm(14:2_2O/28:0)","Geraniol","Histidylcysteine","Morin","Shikimate-3-Phosphate","Pseudouridine","Norlaudanosoline","1-Palmitoyl Lysophosphatidic Acid","3-[[(3-Cyanopyridin-2-Yl)Amino]Carbamoyl]Pyrazine-2-Carboxylic Acid","2-Amino-5-Nitrobenzophenone","Bannamurpanisin","Ochromycinone","Quinolactacin B","Dobesilic Acid","12-Hete","Naringenin 7-Sulfate","Val-Gly-Ile","Octocrylene","Cysteineglutathione Disulfide","N-Methylsphingosine","Griseophenone B","3-Hydroxybutyric Acid","Zinostatin","Hex2Cer(13:0_2O)","Phoxim","N-Docosahexaenoyl Serine","2-[(4,6-Dichloro-1,3-Benzothiazol-2-Yl)Thio]Aniline","25-Hydroxycholesterol","N2-Gamma-Glutamylglutamine","3-Deoxy-D-Arabino-Heptulosonate-7-Phosphate","6''-O-Malonylglycitin","(Z)-Dodec-5-Enedioic Acid","(1(10)E,4A,5E)-1(10),5-Germacradiene-12-Acetoxy-4,11-Diol","Sorbitan Stearate","2-Hydroxyisovaleric Acid","Tofa","3-Hydroxybenzoic Acid","Uridine","Phenethylamine Glucuronide","Fenquizone","L-2-Amino-3-(1-Pyrazolyl)Propanoic Acid","4-Isopropylbenzoic Acid","3-Hydroxytetradecanedioic Acid","2'-C-Methylcytidine","Xanthurenic Acid 8-O-Sulfate","Indoxylsulfuric Acid","4-Acetamido-2-Amino-6-Nitrotoluene","Butyl (Z)-5,8,9-Trihydroxy-4-[(E)-2-Methylbut-2-Enoyl]Oxydec-6-Enoate","6-[(E)-2,9-Dihydroxy-5,7-Dimethylnon-5-Enyl]-4-Hydroxy-3-Methylpyran-2-One","Mandelic Acid Sulfate","Alongside","8Z,11Z-Eicosadienoic Acid","(9Z)-Heptadeca-1,9-Dien-4,6-Diyne-3,8,11-Triol","Fa(18:1+2O)","4-Indolecarbaldehyde","N-Eicosapentaenoyl Valine","3-Iodo-L-Tyrosine","Uric Acid","S-(11-Hydroxy-9-Deoxy-Delta12-Pgd2)-Glutathione","N'-Hydroxy-2-[4-(3-Nitrophenyl)-1,3-Thiazol-2-Yl]Ethanimidamide","Sucrose","Terephthalic Acid","Zanamivir","Acetoxy-[10]-Gingerol","Ziziphin","Dimethyl 2-Galloylgalactarate","Lnape(22:6/N-16:0)","Gentianine","5-Methylthioribose","3-Hydroxy-1-(4-Hydroxyphenyl)Propan-1-One","1-Hydroxy-2-Naphthoate","11-(2-Hydroxy-3,4-Dimethyl-5-Oxofuran-2-Yl)Undecanoic Acid","Pc(17:0/20:4)","Butofilolol","12-Oxo-2,3-Dinor-10,15-Phytodienoic Acid","4-Hydroxydebrisoquine","Ascorbic Acid","Clobuzarit","Geosmin","N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea","Aspermytin A","(Z)-6-Methyl-2-(4-Methylpent-3-Enyl)Hept-2-Enedioic Acid","L-Malic Acid","Ile-Gly-Tyr","Enterolactone 3''-Sulfate","Dehydrocurdione","Triptohypol F","Perfluoro-1-Butanesulfonamide","5'-Methylthioadenosine","4-Nitrophenol","Docosahexaenoic Acid","Tetradecanedioic Acid","Lpe(O-16:0)","6-Hydroxy-5-Methoxyindole Glucuronide","Valeryl 4-Hydroxy Valsartan","Pc(15:0/18:2)","Acetamido Thiadiazole Butyl Sulfonamide","N-Acetyl-L-Alanine","1,4-Dihydro-2-Methylbenzoicacid","Biotin Sulfoxide","Correolide","4-Hydroxy-3-Methoxyphenylglycol Sulfate","Isodityrosine","L-Threonic Acid","Pc(O-8:0/8:0)","Sm(D42:3)","Lpe(O-16:1)","Histidinal","Pc(16:0/18:1)","Sacubitrilat","4-Acetamidobenzoic Acid","13-Hydroxy-7,14-Labdadien-6-One","Bilirubin","Sterebin B","Lnape(18:1/N-18:0)","Lnape(13:1/N-7:0)","Seryltryptophan","13,16,19-Docosatrienoic Acid","Cholyl-Lysyl-Fluorescein","Ps(6 Keto-Pgf1Alpha/22:0)","(5Z)-8-(Hydroxymethyl)-1,5,8-Trimethylbicyclo[8.1.0]Undec-5-Ene-2,9-Diol","(S)-A-Amino-2,5-Dihydro-5-Oxo-4-Isoxazolepropanoic Acid N2-Glucoside","(E)-4-Hydroxydodec-2-Enedioic Acid","Syringic Acid Sulfate","Val-His-His","Geranyl Acetate","Vedroprevir","Iodoazomycin Arabinoside","Gpser(2:0/18:3)","N-(9-Pentofuranosyl-9H-Purin-6-Yl)Aspartic Acid","4-Aminophenylmannoside","9-Oxononanoic Acid","3Z-Dodecenedioic Acid","Lnape(18:2/N-20:0)","4,6-Dinitro-O-Cresol","Fa(18:3+2O)","Lpi(20:4)","Ile-Gly-Leu","Hydrocotarnine","Endomorphin-1","Tryptophyl-Glycine","7,8-Dihydroneopterin","(4-((5,6-Diphenylpyrazin-2-Yl)(Isopropyl)Amino)Butoxy)Acetic Acid","Traumatic Acid","5-Phenyl-1,3-Oxazinane-2,4-Dione","17-Dimethylaminogeldanamycin","Pe(P-16:0/22:6)","Tazobactam","Pe(Dime(13,5)/20:4(5Z,8Z,11Z,13E)-Oh(15S))","Glu-Pro","Trichloroethanol Glucuronide","N-[4-(Trifluoromethoxy)Phenyl]Acetamide","Allantoin","9-F1-Phytoprostane","Glutamyltyrosine","Daidzein 4'-Sulfate","Sm(18:1_2O/16:0)","Dibutyl Phthalate","Imidazoleacetic Acid Ribotide","5-(3',4'-Dihydroxyphenyl)-Gamma-Valerolactone-4'-O-Glucuronide","Noradrenaline","Pe(O-16:2/4:0)","Gpins(20:4/18:0)","Tyrosol","1-(2-Furylmethyl)-5-Oxopyrrolidine-3-Carboxylic Acid","N-Acetyl-L-Methionine","Neopine","Glycerophospho-N-Palmitoyl Ethanolamine","Asp-Val-Ile","4-[3-(4-Chlorophenyl)-1,2,4-Oxadiazol-5-Yl]Butanoic Acid","Leontogenin","Pe(36:4)","Phenaceturic Acid","4-(Decan-4-Yl)Benzenesulfonic Acid","D-3-Phenyllactic Acid","L-Galactose","2-(N-Morpholino)Ethanesulfonic Acid","Tridecanedioic Acid","Pc(O-18:1/20:4)","Ergocornine","4-Ethylphenylsulfate","2-Hydroxysebacic Acid","Cyclopassifloside X","2-Acetamidobenzoic Acid","Lithocholic Acid","Lpe(O-18:2)","Auriculasin","Midecamycin","Deoxycholylphenylalanine","Lpc(16:2)","Pc(16:0/20:4)","2-(Perfluorohexyl)Ethane-1-Sulfonic Acid","Alpha-Solanine","Asp-Ser-Leu","Lpe(16:0)","6-Hydroxy-4,4,7A-Trimethyl-6,7-Dihydro-5H-1-Benzofuran-2-One","Lampranthin Ii","Taurodeoxycholic Acid 3-Glucuronide","Sequoyitol","Lpe(O-18:3)","8-Hydroxyquinoline","Madurastatin B2","Val-Ala-Tyr","Asn-Ser-Thr","Maltotetraose","7,12-Dihydroxycholan-24-Oic Acid","8(S)-Hetre","Fluvastatin","4-Dodecylbenzenesulfonic Acid","3-Hydroxyindolin-2-One-Sulfate","Pe(O-18:5/6:0)","Pi(6 Keto-Pgf1Alpha/22:4(10Z,13Z,16Z,19Z))","Citric Acid","(9Z)-4,12,12-Trimethyl-5-Oxatricyclo[9.1.0.04,6]Dodec-9-Ene-9-Carboxylic Acid","4-Methyl-5-(2-Phosphonooxyethyl)Thiazole","Lpe(O-18:0)","3-Allylphenol Sulfate","Rickinic Acid A","Glucose Aspartate","Pe(38:5)","Coumarin","Lnape(16:3/N-6:0)","2-Naphthalenesulfonic Acid","Sepiapterin","3-Amino-3-(4-Hydroxyphenyl)Propanoate","2,4-Dinitrophenol","Lpe(O-18:1)","Strophanthidin","Cholylglutamine","Dinoterb","Glycine, L-Gamma-Glutamyl-2-(1-Methyl-4-(Nitrosothio)-4-Piperidinyl)Glycyl-","[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-Dimethyloxan-3-Yl] Hydrogen Sulfate","6-Azauridine","2-Oxoglutaric Acid","Citreoviridin","Clozapine Glucuronide","Nonadecylresorcinol Glucuronide","Cholesterol Glucuronide","Lnape(18:4/N-6:0)","(N-Acetylneuraminosyl(A2-6)Lactosamine)","Palmitoyl Rhizoxin","2-Amino-4-Oxopentanoic Acid","Citraconic Acid","Adenine","[Bala8]-Neurokinin A(4-10)","Gly-Phe","Prostaglandin F2Alpha","3-(3-Indolyl)-2-Oxopropanoic Acid","Pc(Pgf1Alpha/P-18:0)","4-Hydroxy-Chlorothalonil","Genistein 7-Sulfate","Stearoyl Lysophosphatidylethanolamine","Artemisin","Inosine","Pc(O-16:0/20:4)","1-Oleoyl Lysophosphatidic Acid (Sodium Salt)","2-Methylhippuric Acid","P-Cresol Sulfate","Gartanin","Cortolone","P-Sulfoxy-Cinnamic Acid","(8-Hydroxy-3-Methyl-1-Oxo-3,4-Dihydroisochromen-5-Yl) Hydrogen Sulfate","Pc(18:0/18:1)","L-Ascorbic Acid 2-Sulfate","Acetylleucine","3-(3-Sulfooxyphenyl)Propanoic Acid","Citrusinine Ii","Arg-Asp-Ile","N-Acetyl-L-Glutamine","3-Hydroxyoctanoic Acid","(E)-3-Nonen-1-Ol","5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate","2-Hexadec-7-Enyloctadecanedioic Acid","Dehydromonocrotaline","Lnape(16:0/N-18:0)","Methyldopa","Pc(18:0/18:2)","Lps(20:4)","D-(-)-Fructose","Cyanuric Acid","Lansoprazole Sulfide","Pe(Pgf1Alpha/20:0)","Equol 4'-O-Glucuronide","Pe(38:6)","N-Acetylornithine","12-Ketochenodeoxycholic Acid","Propionic Acid","Pe(O-18:5/4:0)","Asp-Ile","4-Oxobutanoic Acid","Lappaol C","2,8-Quinolinediol 2-Sulfate","Fraxin","Ethyl Beta-D-Fructofuranoside","Imperatorin","Pc(16:0/22:6)","Linoelaidic Acid","Lpe(18:2)","4-Hydroxyphenylacetylglutamic Acid","1,4-Cyclohexanedicarboxylic Acid","(+/-)-Pelletierine","Gpins(18:0/20:4)","Leu-Glu","Cyclosquamosin F","9-Hydroxynonanoic Acid","Thymidine","3B-Hydroxy-6B-Methoxy-7(11)-Eremophilen-12,8A-Olide","Pe(Pgf1Alpha/P-18:0)","Lpc(18:3)","Amrinone","As-605240","Lps(22:4)","Vitexin","2-Hydroxy-6-[(8Z,11Z)-Pentadeca-8,11-Dienyl]Benzoic Acid","2-Hydroxy-2,6,6-Trimethylcyclohexanone","Tiglylglycine","4-Hydroxyphenylpyruvic Acid","Lpi(16:0)","Alpha-Cehc","Lpa(18:0)","Lpa(18:2)","Glu-Met-Ser","20-Hydroxy-Leukotriene B4","Foeniculoside X","Cidofovir","Lpc(18:2)","Pc(16:1/22:6)","Deoxycholylcysteine","(R)-2-Hydroxystearic Acid","Desflurane","Trichloroacetic Acid","(+/-)9-Hpode","Pyruvic Acid","3,5-Dihydroxyphenylglycine","Undecanedioic Acid","Normetanephrine","3,5-Dihydroxydecanoic Acid","Lpc(O-16:0)","5-Heptyltetrahydro-2-Oxo-3-Furancarboxylic Acid","D-Glucuronolactone","Physangulide","Diboa Trihexose","Lpc(18:1)","3-Carboxy-4-Methyl-5-Propyl-2-Furanpropanoic Acid","Raffinose","Docosatetraenoic Acid","3-Guanidinopropionic Acid","Pomiferin","Creatinine Citrate","Dlcl(14:0/16:5)","Cyanoguanidine","Alpha-Dimorphecolic Acid","8,12-Epoxy-4(15),7,11-Eudesmatrien-1-One","Lpc(O-16:1)","Phosphocreatine","S-Nitroglutathione","Lpc(18:0)","Ochrephilone","Dg(Lte4/I-19:0/0:0)","2-Hydroxy-6-Pentadecylbenzoic Acid","2-Hydroxymyristic Acid","2',3,4',5-Tetrahydroxy-4-Prenylstilbene","Lnape(16:3/N-8:0)","O-Sulfotyrosine","Salicylsulfuric Acid","Exifone","5,7-Dihydroxy-11-Ketotetranorprostanoic Acid"],"additional_accession":[]},"is_claimable":false,"name":"Integrated Metabolomics and Gut Microbiota Analysis to Elucidate the Underlying Mechanisms of Xuanfei Heji Against Chronic Obstructive Pulmonary Disease","description":"Xuanfei Heji (XFHJ) is a hospital-formulated herbal preparation and has demonstrated significant clinical efficacy in managing chronic obstructive pulmonary disease (COPD). However, its systemic pharmacological mechanisms and the interplay between host metabolism and microbial communities remain to be fully elucidated. The chemical compounds of XFHJ were analyzed using Q Exactive HF-X system. A rat model of COPD was established via intratracheal lipopolysaccharide instillation combined with cigarette smoke exposure. The therapeutic effects of XFHJ were evaluated by monitoring pulmonary function parameters, lung histopathology, and pro-inflammatory cytokine levels (IL-1β, IL-6, and TNF-α). Serum non-targeted metabolomics and fecal 16S rRNA sequencing were employed to identify differential metabolites and microbial signatures. Spearman's rank correlation was performed to integrate multi-omics data. A total of 57 chemical compounds were identified in XFHJ. XFHJ intervention significantly improved pulmonary function and attenuated lung pathological damage. Elevated levels of pro-inflammatory cytokines were markedly downregulated. Metabolomic analysis revealed that XFHJ primarily modulated tryptophan and glycerophospholipid metabolism. Specifically, XFHJ restored indole-3-carbinol levels and upregulated microbiota-derived metabolites, including indole-3-propionic acid, indoleacrylic acid, and N-hydroxytryptamine. 16S sequencing showed that XFHJ restored microbial diversity and enriched beneficial genera such as Roseburia, unclassified_f_Lachnospiraceae, and specific Clostridia lineages, while reducing the abundance of pathogenic Klebsiella. Spearman analysis highlighted significant positive correlations between bioactive indole derivatives and the enriched Clostridia and Roseburia taxa. Collectively, these findings suggest that XFHJ alleviates COPD-related pathological and inflammatory changes in rats, potentially in association with the regulation of gut microbiota and glycerophospholipid- and tryptophan-related metabolic disturbances.
","dates":{"publication":"2026-08-27","submission":"2026-04-21"},"accession":"MTBLS14337","cross_references":{"HMDB":["HMDB0000070;HMDB0000716","HMDB0000214","HMDB0000182;PW_C000118","HMDB0252495","HMDB0001495","HMDB0001257;PW_C000971","HMDB0000870;PW_C000693","HMDB0000175","HMDB0244971","HMDB0001325;PW_C001022","HMDB0246210","HMDB0255374","HMDB0000194","HMDB0000177;PW_C000116","HMDB0000670","HMDB0000086","HMDB0000999","HMDB0001565","HMDB0006899","HMDB0000699;PW_C000551","HMDB0000062","HMDB0000192","HMDB0000725;PW_C002643","HMDB0000167;PW_C000109","HMDB0028851","HMDB0002038","HMDB0003355","HMDB0029520","HMDB0002393","HMDB0245695","HMDB0245803","HMDB0000925","HMDB0000562","HMDB0254754","HMDB0000079;HMDB0304210;PW_C000056","HMDB0249119","HMDB0000452","HMDB0001888","HMDB0000064;PW_C000046","HMDB0000271;PW_C000185","HMDB0001161","HMDB0250707","HMDB0006029","HMDB0000162;PW_C000106","HMDB0028817","HMDB0255299","HMDB0000679","HMDB0003553;PW_C001923","HMDB0029049","HMDB0011730","HMDB0242126","HMDB0004620","HMDB0006695","HMDB0028739","HMDB0015212","HMDB0000630","HMDB0015122","HMDB0000014","HMDB0028886","HMDB0003681","HMDB0062225","HMDB0243895","HMDB0042032","HMDB0244974","HMDB0000883;PW_C000704","HMDB0245190","HMDB0240650","HMDB0041792","HMDB0003012","HMDB0255618","HMDB0303057","HMDB0061705","HMDB0034365","HMDB0037420","HMDB0038361;HMDB0302404;LMPK12020004","HMDB0006248","HMDB0003357","HMDB0002243","HMDB0244999","HMDB0001890","HMDB0303058","HMDB0304810","HMDB0031682","HMDB0000696;PW_C000548","HMDB0002005","HMDB0037115","HMDB0000549","HMDB0255986","HMDB0038422","HMDB0001894","HMDB0013127","HMDB0003011","HMDB0002894","HMDB0002224","HMDB0000446","HMDB0004825","HMDB0000158;PW_C000103","HMDB0000423","HMDB0011718","HMDB0012575","HMDB0001406;PW_C001086","HMDB0000982;HMDB0257731","HMDB0060771","HMDB0028726","HMDB0029106","HMDB0012131","HMDB0001370","HMDB0004194","HMDB0000172;PW_C000112","HMDB0034301","HMDB0000125","HMDB0255737","HMDB0002641","HMDB0006050","HMDB0253625","HMDB0034170","HMDB0028690","HMDB0245244","HMDB0250526","HMDB0246860","HMDB0000824;LMFA07070105;PW_C000658","HMDB0244908","HMDB0257396","HMDB0006512","HMDB0246638","HMDB0245113","HMDB0250769","HMDB0028854","HMDB0094696","HMDB0000292;PW_C000198","HMDB0250197","HMDB0029672","HMDB0000567;HMDB0000930","HMDB0240296","HMDB0011172","HMDB0029563","HMDB0253472","HMDB0062590","HMDB0000159;PW_C000104","HMDB0011140","HMDB0000259;PW_C000178","HMDB0250015","HMDB0011741","HMDB0032769","HMDB0002013;LMFA07070054","HMDB0001396;PW_C001079","HMDB0002825;PW_C001714","HMDB0004231;HMDB0304820","HMDB0031791","HMDB0028757","HMDB0001645","HMDB0061384","HMDB0014728","HMDB0302163","HMDB0255826","HMDB0011175","HMDB0256256","HMDB0245554","HMDB0030588","HMDB0029737","HMDB0000734","HMDB0245594","HMDB0014827","HMDB0030627","HMDB0001173","HMDB0030396","HMDB0244231","HMDB0000466","HMDB0000738","HMDB0000472","HMDB0013061","HMDB0011174","HMDB0001324","HMDB0001889","HMDB0041855","HMDB0253648","HMDB0061822","HMDB0259836","HMDB0041623","HMDB0246894","HMDB0000688;LMFA07070076","HMDB0257047","HMDB0246466","HMDB0000378;LMFA07070034","HMDB0001119","HMDB0244982","HMDB0254985","HMDB0000763","HMDB0013240","HMDB0011171","HMDB0001238;PW_C000956","HMDB0001480","HMDB0001212","HMDB0240493","HMDB0000594","HMDB0001847;PW_C001222","HMDB0301785","HMDB0253282","HMDB0060289","HMDB0255962","HMDB0000714;HMDB0011723","HMDB0094680","HMDB0014393","HMDB0030005","HMDB0248482","HMDB0251473","HMDB0303749","HMDB0033241","HMDB0252101","HMDB0247012","HMDB0028830","HMDB0242437","HMDB0015090","HMDB0013245","HMDB0244605","HMDB0014752","HMDB0002802","HMDB0242046","HMDB0000269","HMDB0000365","HMDB0250327","HMDB0035095","HMDB0254737","HMDB0060745","HMDB0260432","HMDB0259646","HMDB0061177","HMDB0245586","HMDB0000842","HMDB0248849","HMDB0038808","HMDB0246269","HMDB0257197","HMDB0242755","HMDB0257216","HMDB0028852","HMDB0244653","HMDB0240661","HMDB0251169","HMDB0253028","HMDB0252352","HMDB0028961","HMDB0251157","HMDB0258364","HMDB0304804","HMDB0038019","HMDB0003733","HMDB0001265","HMDB0034651","HMDB0249052","HMDB0039694","HMDB0242096","HMDB0242088","HMDB0250657","HMDB0258232","HMDB0060285;HMDB0245270","HMDB0038719","HMDB0035243","HMDB0255056","HMDB0035514","HMDB0029338","HMDB0244719","HMDB0062593","HMDB0002059","HMDB0248273","HMDB0244321","HMDB0038516","HMDB0034061","HMDB0303582","HMDB0060169","HMDB0245468","HMDB0060401","HMDB0002209","HMDB0036233","HMDB0250248","HMDB0005785","HMDB0028770","HMDB0254199","HMDB0028887","HMDB0061734","HMDB0259191","HMDB0012209","HMDB0303372","HMDB0059850","HMDB0243595","HMDB0245543","HMDB0253410","HMDB0259425","HMDB0030809","HMDB0014847","HMDB0280999","HMDB0251050","HMDB0000791","HMDB0253475","HMDB0042011","HMDB0002355","HMDB0256122","HMDB0015509;PW_C009776","HMDB0002302","HMDB0002056","HMDB0259804","HMDB0254205","HMDB0251388","HMDB0241393","HMDB0259539","HMDB0006472","HMDB0257928","HMDB0034735","HMDB0001123","HMDB0031072","HMDB0245025","HMDB0041044","HMDB0033335","HMDB0006758","HMDB0014838","HMDB0000651",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