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WangMetaboLightsPublicLiquid Chromatography MS – negative - reverse phaseLiquid Chromatography MS - positive - reverse phase<p>A high-resolution tandem mass spectrometer Xevo G2 XS QTOF (Waters, UK) was used to detect metabolites eluted form the column. The Q-TOF was operated in both positive and negative ion modes. For Positive ion mode, the capillary and sampling cone voltages were set at 3.0 kV and 40.0 V, respectively. For Negative ion mode, the capillary and sampling cone voltages were set at 2.0 kV and 40.0 V, respectively. The mass spectrometry data were acquired in Centroid MSE mode. The TOF mass range was from 50 to 1200 Da and the scan time was 0.2 s. For the MS/MS detection, all precursors were fragmented using 20-40 eV, and the scan time was 0.2 s. During the acquisition, the LE signal was acquired every 3 s to calibrate the mass accuracy. Furthermore, in order to evaluate the stability of the LC-MS during the whole acquisition, a quality control sample (Pool of all samples) was acquired after every 10 samples.</p><p>Sputum supernatant was subject to untargeted metabolomic characterization using Xevo G2-XS QTOF (Waters, UK) coupled to an ultra performance liquid chromatography (UPLC) system (Waters, UK). Chromatographic separations were performed using an ACQUITY UPLC column (100 mm x 2.0 mm, 1.7 μm, Waters, UK) for reverse phase separation. The column oven was maintained at 50 °C. The flow rate was 0.4 ml/min and the mobile phase consisted of solvent A (water + 0.1% formic acid) and solvent B (methanol + 0.1% formic acid). Gradient elution conditions were set as follows: 0~2 min, 100% phase A; 2~11 min, 0% to 100% B; 11~13 min, 100% B; 13~15 min, 0% to 100% A. The injection volume for each sample was 5 µl.</p>Multi-omic Landscape of Airway Microbe-Host Interactions in Chronic Obstructive Pulmonary Disease. 10.1038/s41564-022-01196-8.South China Normal UniversityHomo sapiensmass spectrometry<p>40 µl of each sample from the 96-well plate was inserted with fetal bovine serum (more than 50, insert one for every 10 samples; 50 or less are not considered). 120 µl of pre-cooled methanol was added, followed by mixing and shaking for 1 min, and then placed in a refrigerator at -20 °C for 2h or overnight. Next, samples were centifuged (4,000 x g; 4 °C) for 30 min. 25 µl of each sample was placed in a new 96-well plate and diluted with 225 µl of 50% methanol. 50 µl of each sample was taken and mixed to make the QC sample. 60 µl of the supernatant was taken and transferred to a 96-well microplate, the membrane was sealed and then tested on the machine.</p>https://www.ebi.ac.uk/metabolights/MTBLS4017Zhang Wang. wangz@m.scnu.edu.cn.<p><strong>Raw</strong> metabolome data were converted into <strong>mzXML</strong> format and ion features were extracted using <strong>Progenesis QI (v2.2)</strong>. Low-quality ions (ions that were missing in over 50% of QC samples or over 80% of test samples), or ions with relative standard deviation greater than 30%, were filtered from downstream analysis<strong>[1]</strong>.</p><p><br></p><p><strong>Ref:</strong></p><p><strong>[1]</strong> Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R; Human Serum Metabolome (HUSERMET) Consortium. Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc. 2011 Jun 30;6(7):1060-83. doi:10.1038/nprot.2011.335. PMID:21720319.</p>DiseaseLocation<p><strong>Patients and samples:</strong></p><p>For the discovery cohort, induced sputum samples were collected from 72 patients with stable COPD and 18 age-matched healthy controls in the First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China. For the validation cohort, induced sputum samples were obtained from 27 patients with stable COPD and 18 controls in Shenzhen People’s Hospital in Shenzhen, China. The study was approved by the ethics committee of the 2 centers (reference number: 2017-22 and KY-LL-2020294-01). All COPD patients met the diagnostic criteria according to GOLD guideline<strong>[1]</strong>. The inclusion and exclusion criteria were described in previous studies<strong>[2][3]</strong>. Patients with antibiotic usage within 4 wk were excluded. All 135 individuals were subject to sputum metagenomic profiling, whereas 129 and 130 individuals had available samples for metabolomic and host transcriptomic profiling respectively; 124 individuals had matched 3 types of omic profiling. Sputum and serum proteome were profiled for a subset of 59 individuals.</p><p><br></p><p><strong>Quality control of sputum samples:</strong></p><p>Induced sputum was obtained from all subjects and quality controlled upon collection. Briefly, sputum plugs which contained the most viscous material were placed in a petri dish and isolated from saliva. The selected sputum plugs were prepared for cytology by dilution with 0.1% dithiothreitol solution and filtered through 48-μm nylon-mesh filter according to a standardized sputum processing protocol<strong>[4]</strong>. The numbers of total cells, squamous epithelial cells and leukocytes were counted and recorded. Sputum specimens with squamous epithelial cells:leukocytes<1:2.5 were considered minimally contaminated with oropharyngeal materials and were acceptable for downstream experiments<strong>[5]</strong>. 5 and 2 sputum samples were excluded from Guangzhou and Shenzhen cohort respectively in the sputum quality control process.</p><p><br></p><p><strong>Refs:</strong></p><p><strong>[1]</strong> GOLD. Global Initiative for Chronic Obstructive Lung Disease. Global Strategy For the Diagnosis, Management, and Prevention of Chronic Obstructive Pulmonary Disease. 2019 Report. (2019).</p><p><strong>[2]</strong> Wang Z, Yang Y, Yan Z, Liu H, Chen B, Liang Z, Wang F, Miller BE et al. Multi-omic meta-analysis identifies functional signatures of airway microbiome in chronic obstructive pulmonary disease. ISME J. 2020 Nov;14(11):2748-2765. doi:10.1038/s41396-020-0727-y. PMID:32719402.</p><p><strong>[3]</strong> Wang Z, Liu H, Wang F, Yang Y, Wang X, Chen B, Stampfli MR, Zhou H, Shu W, Brightling CE, Liang Z, Chen R. A Refined View of Airway Microbiome in Chronic Obstructive Pulmonary Disease at Species and Strain-Levels. Front Microbiol. 2020 Jul 30;11:1758. doi:10.3389/fmicb.2020.01758. PMID:32849386.</p><p><strong>[4]</strong> Bafadhel M, McCormick M, Saha S, McKenna S, Shelley M, Hargadon B et al. Profiling of sputum inflammatory mediators in asthma and chronic obstructive pulmonary disease. Respiration. 2012;83(1):36-44. doi:10.1159/000330667. PMID:21912093.</p><p><strong>[5]</strong> Murray PR, Washington JA. Microscopic and baceriologic analysis of expectorated sputum. Mayo Clin Proc. 1975 Jun;50(6):339-44. PMID:1127999.</p><p><br></p>Metabolomicsultra-performance liquid chromatography-mass spectrometrymicrobe-host interaction phenotypetandem mass spectrometryuntargeted metabolitesInflammationApoptosisindole-3-acetic acidairway microbiotachronic obstructive pulmonary diseaseultra-performance liquid chromatography-mass spectrometrymicrobe-host interaction phenotypetandem mass spectrometryuntargeted metabolitesInflammationairway microbiotaindole-3-acetic acidchronic obstructive pulmonary diseaseApoptosissputum<p>Identification of metabolites was performed by searching <strong>HMDB (v5.0)[1]</strong>, <strong>METLIN (v3.7.1)[2]</strong> and <strong>KEGG (v96.0)[3]</strong> databases. The resultant metabolite abundance matrix was subject to co-abundance clustering using <strong>WGCNA (v1.69)[4]</strong>. Differentially expressed transcriptome modules and sputum and serum proteins were obtained using <strong>glm</strong> in <strong>R</strong> with age, gender, site, smoking status and ICS usage being covariates.</p><p><br></p><p><strong>Refs:</strong></p><p><strong>[1]</strong> Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vázquez-Fresno R, Sajed T et al. HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi:10.1093/nar/gkx1089. PMID:29140435.</p><p><strong>[2]</strong> Guijas C, Montenegro-Burke JR, Domingo-Almenara X, Palermo A, Warth B, Hermann G et al. METLIN: A Technology Platform for Identifying Knowns and Unknowns. Anal Chem. 2018 Mar 6;90(5):3156-3164. doi:10.1021/acs.analchem.7b04424. PMID:29381867.</p><p><strong>[3]</strong> Ogata H, Goto S, Sato K, Fujibuchi W, Bono H, Kanehisa M. KEGG: Kyoto Encyclopedia of Genes and Genomes. Nucleic Acids Res. 1999 Jan 1;27(1):29-34. doi:10.1093/nar/27.1.29. PMID:9847135.</p><p><strong>[4]</strong> Langfelder P, Horvath S. WGCNA: an R package for weighted correlation network analysis. BMC Bioinformatics. 2008 Dec 29;9:559. doi:10.1186/1471-2105-9-559. PMID:19114008.</p>TaurineFolic acidButyric acidDihydrofolic acidThiamine pyrophosphateConiferyl alcoholD-Ribose 5-phosphateOleoyl-CoAD-Alanyl-D-alanineAdenosine phosphosulfateKetoleucineL-HistidineL-LeucineTrigonellineProstaglandin H2Oxoglutaric acidSinapineBiotinN-Acetyl-D-glucosaminePorphobilinogenL-ProlinePhenol5-Formiminotetrahydrofolic acidUbiquinone-1GlucosaminePyruvic acidCarnosinedTDP-D-glucoseOleic acidGlutaric acidPhosphateL-TryptophanGlutathioneNiacinamideDiaminopimelic acidStreptomycinSerotoninDeoxyuridineCholesterolCholestenone10-FormyltetrahydrofolateTestosteroneL-Aspartate-semialdehydePalmitaldehydeL-ValineUracilCinnamaldehydeN-AcetylserotoninGuanosineSinapic acidL-KynurenineCreatine5-Aminolevulinic acidIndoleacetaldehydeIDPN-AcetyllactosamineIsopentenyl pyrophosphateL-CystineAminoadipic acidBenzyl alcoholOxidized glutathioneSpermineOxalic acidSepiapterinCis-zeatinRhamnoseUridineSuccinic acidHypoxanthineBergaptolChitosanAndrostenedioneOrnithineRetinal3-MethyladenineL-ArginineD-Glucose5,10-Methylene-THFIndoleCysteic acid3-SulfinoalanineHomocarnosineL-CarnitineThiamineL-Glutamic acidAdenosineAdenosine monophosphateAdenineFADProstaglandin B1Uric acidAllocystathionineCortisoneHomogentisic acidFumaric acidL-TyrosineL-DopaInosineD-Erythrose 4-phosphateQH2Homocysteine(-)-MenthoneBenzoic acidPhenylpyruvic acidL-PhenylalanineDihydroxyacetoneSucrose2'-Deoxyguanosine 5'-monophosphateCholic acid4-AminobutyraldehydeArachidonic acidPalmitic acidVitamin ACyclic GMPSphingosine7,8-Dihydropteroic acidCytidine monophosphate N-acetylneuraminic acidDolichol-204-Hydroxybenzoic acid2-Ketobutyric acidp-Hydroxyphenylacetic acidgamma-GlutamylcysteineDeoxyadenosineUrocanic acidValeric acidL-MethionineNaphthalenetrans-Cinnamic acidQuercetin1-HexanolN-Acetyl-D-Glucosamine 6-PhosphatePhenylacetaldehydeFarnesyl pyrophosphateN-AcetylornithineGuanineAminomalonic acid5'-Methylthioadenosine4-NitrophenolIndoleacetic acidBradykininMannitolCytidine triphosphateGlucosamine 6-phosphateCreatinineConiferinCiticolineGlycogenRiboflavin reducedDimethylsulfidePyridoxineAndrosteroneXanthineUridine 5'-monophosphate6-Phosphogluconic acidCitric acidFructose 6-phosphateL-GlutamineCholineParomomycinAcetoneCytidine monophosphateNicotinic acidGeranylgeranyl-PPCortisolThymidineBilirubinPipecolic acidL-IsoleucinePantetheine5-Methyltetrahydrofolic acidOrotic acidSulfoacetaldehydeAnilineL-AlanineTryptophanolGluconic acidOxytocinBenzaldehydeChloramphenicolVitamin K2CytidineL-LysinePhosphoserineAll-trans-retinoic acidUridine 5'-diphosphateDihydrothymineSphinganineL(-)-NicotineMentholcis-Aconitic acidProstaglandin F2aEpinephrineAmylopectinThymineXanthosine 5-triphosphateD-RibosedUMPTobramycinSulfateN-Formyl-L-glutamic acidMediating Variables, host organism, lung neoplasms, Intervening Variable, Inflammations, Laboratory, Chronic Airflow Obstructions, Mus domesticus, IL-TIF, Gene Expression Profile, chronic obstructive pulmonary disease (COPD), CASP-14, Profiles, 2-(indol-3-yl)ethanoic acid, Intermediary Variables, type I programmed cell death, eosinophilic, Pl, House Mouse, Xrel2, expectoration, epitheliocyte apoptotic process, growth of symbiont in host cell, primary metabolites, neutrophilic leucocyte, IAA, Extrinsic Pathway Apoptoses, macrophage, Roles, C-Rel, Programmed, parenchyma of lung, Associations, neutrophil leukocyte, chronic obstructive airways disease NOS (disorder), Chronic irreversible airway obstruction, symptoms, Concepts, IL 10 Related T Cell Derived Inducible Factor, Chronic Obstructive Pulmonary Disease (COPD), TIFa, present in fewer numbers in organism, Metabolic Profiles, strong, tumor of lung, COLD (chronic obstructive lung disease), ILTIF, IL-D110, inflammatory response, Gene Expressions, NEC in ICD9CM_2006, emphysema, hypoplasia, CAFL - Chronic airflow limitation, Swiss Mice, present in organism, v-rel, Iltif, ird, Signatures, Chronic airflow limitation, DmelCG4063, genetic, ZCYTO18, Intermediary, Intrinsic Pathway Apoptosis, decreased, tumor of the lung, disease (COPD), Expression Signature, Classic, signaling process, polymorphonuclear leukocyte, polynuclear neutrophilic leucocyte, Role Concepts, Classical Apoptosis, Transcriptomes, Mediation Analysis, UNQ3099/PRO10096, Causal Mediation Analyses, TBL1, Tbl1, podocyte, rel-A, REL, CHRONIC OBSTRUCTIVE PULMONARY DISEASE, TIFIL-23, single organism signaling, CHRONIC, IL22, neoplasm of lung, cellular suicide, screening, chronic obstructive lung disease [Ambiguous], obstructive lung disease, pulmo, Caspase-Dependent Apoptosis, l(3)neo36, IL27, lung tumor, Intermediary Factor, typical plasmatocyte, Expression Profiles, familial, mouse, lung parenchyma, rel, monocyte-derived macrophage, Airflow Obstructions, CHRONIC OBSTRUCTIVE AIRWAY DIS, pulmonary disease (COPD), Gene Expression, IL-22a, neutrophil granulocyte, neutrocyte, (Indol-3-yl)acetate, Role Concept, signaling (initiator) caspase activity, Mediating Variable, induction of apoptosis, epithelial, Intrinsic Pathway, CHRONIC OBSTRUCTIVE, Expression Signatures, Extrinsic Pathway Apoptosis, Mini-ICE, chronic obstructive pulmonary disease and allied conditions, Role, Chronic airway disease, T-Cell-Derived-Inducible Factor, NOS, Induced Sputum, Intervening Factor, IES, IL-10-related T-cell-derived-inducible factor, Caspase-Dependent, Airflow Obstruction, Expression Profile, IL-10-Related, neoplasms, COPD NOS, Transcriptome Profiles, CHRONIC OBSTRUCTIVE LUNG DIS, Chronic Obstructive Airways Disease, Chronic airway obstruction, Metagenomes, Mus musculus, Chronic obstructive lung disease, Pulmonary Emphysema, CG4063, Caspase-14 subunit p10, cold, neutrophilic granulocyte, MS/MS, mice, Swiss Mouse, signs, Intermediary Factors, INSDC_feature:gene, Caspase-14 subunit p19, RELI, Cell Death, MICE, E-2f, human, E-2g, respiratory conducting tube, domesticus, Intrinsic Pathway Apoptoses, PULMONARY, Chronic Airflow Obstruction, Indole-3-acetic acid, airway, pulmonary emphysema, heteroauxin, induction of apoptosis by p53, Patient, pulmonary, OBSTRUCTIVE PULMONARY DISEASE (COPD), COPD - Chronic obstructive pulmonary disease, metabolites, chronic obstructive airways disease, Extrinsic Pathway, Zcyto18, inherited genetic, lung tumour, Mouse, obstructive pulmonary disease (COPD), lung neoplasm, histiocyte, Innate, Classical, COLD, chronic obstructive lung disease, Proteomes, Apoptoses, Emphysema, Induced, 3.4.22.-, Inflammatory Response, polynuclear neutrophilic leukocyte, biological signaling, human being, Interleukin 22, IL-27, ird4, Iltifa, Tb11, NF-kappaB, Transcriptome Profile, Cytokine Zcyto18, DISEASE (COPD), IL-22, IL-21, relish, caspase-dependent programmed cell death, CAO - Chronic airflow obstruction, secondary metabolites, Sputums, Gene, Caspase Dependent Apoptosis, mini-ICE, CHRONIC OBSTRUCTIVE PULM DIS, Chronic obstructive pulmonary disease NOS, xrel, apoptotic programmed cell death, activation of apoptosis, FBXW4, Chronic obstructive pulmonary disease finding, Causal, PULMONARY DISEASE (COPD), Pulmonary Disease, reduced, resilient, House, subnumerary, tough, lung, Mus musculus domesticus, tiny, growth of symbiont in host vacuole, Type I, Metabolic Profile, neoplasm, neoplasm of the lung, agranular plasmatocyte, Mice, CG11992, Mediating Factor, study, airways, Metabolomes, Swiss, MS2, EBI, Ebi, Profile, neutrophil leucocyte, segment of tracheobronchial tree, inflammation, Indoleacetic acid, growth of symbiont in host organelle, neutrophilic leukocyte, interaction with host, decreased number, Chronic Obstructive, apoptosis activator activity, Expressions, man, ILTIFa, Interleukin-22a, Intervening Variables, (indol-3-yl)acetic acid, Innate Inflammatory Response, lamellocyte, Clients, Classic Apoptosis, NEC, execution phase of apoptotic process, Chronic, Expression, cytokine Zcyto18, Sputum, constitutitional genetic, programmed cell death by apoptosis, lung neoplasm (disease), tumour of lung, COPD, Apoptosis, small, macrophagocyte, 1H-indol-3-ylacetic acid, COAD - Chronic obstructive airways disease, data, tryptophan metabolism, Transcriptome, cell suicide, findings, c-Rel, Causal Mediation Analysis, chronic obstructive airways disease NOS, Intervening Factors, not elsewhere classified, IL-10-Related T-Cell-Derived-Inducible, COAD, apoptotic cell death, total expressed protein, tough., Factor, EMPHYSEMA, function, SMAP55, COLD - Chronic obstructive lung disease, Rel-p110, Client, chronic, PULM DIS CHRONIC OBSTRUCTIVE, Chronic obstructive pulmonary disease finding (finding), Concept, c-rel, Cytokine, tracheobronchial tree segment, Mus, Programmed Cell Death, Gene Expression Signatures, IL-10-Related T-Cell-Derived-Inducible Factor, Gene Expression Signature, (COPD), chronic airway obstruction, chronic obstructive, epitheliocyte apoptosis, CAL - Chronic airflow limitation, tandem MS, epitheliocyte, NFkappaB, Induced Sputums, chronic obstructive airway disease, apoptosis signaling, Il22a, DmelCG11992, apoptosis, Metabolic, Intermediary Variable, underdeveloped, Dops, Variables, growth of symbiont in host, 3-Indolylessigsaeure, metabolite, Mediating Factors, zcyto18, House Mice, tumour of the lung, signalling, l(2)k16213, Laboratory Mice, Classic Apoptoses, IL-17D, interleukin-22a, signalling process, Gene Expression Profiles, Innate Inflammatory Responses, apoptotic program, chronic obstructive lung disease (disorder), PMN, granulocyte, commitment to apoptosis, polymorphonuclear leucocyte, cold (chronic obstructive lung disease), Lungs, Chronic Obstructive Lung Disease, Signature, interleukin-22 receptor ligand, poly, hereditary, Rel/NF-kappaB, epithelial cell apoptosis, Laboratory Mouse, Mediation Analyses, polymorphonuclear neutrophil, IL-TIF alpha, chronic obstructive pulmonary diseaseCHRONIC, host organism, COAD - Chronic obstructive airways disease, chronic obstructive lung disease [Ambiguous], obstructive lung disease, chronic obstructive airways disease NOS, DISEASE (COPD), Chronic Airflow Obstructions, not elsewhere classified, COAD, CAO - Chronic airflow obstruction, chronic obstructive pulmonary disease (COPD), CHRONIC OBSTRUCTIVE PULM DIS, Chronic obstructive pulmonary disease NOS, COLD - Chronic obstructive lung disease, chronic, PULM DIS CHRONIC OBSTRUCTIVE, Airflow Obstructions, Chronic obstructive pulmonary disease finding (finding), Chronic obstructive pulmonary disease finding, CHRONIC OBSTRUCTIVE AIRWAY DIS, pulmonary disease (COPD), PULMONARY DISEASE (COPD), Pulmonary Disease, tracheobronchial tree segment, CHRONIC OBSTRUCTIVE, chronic obstructive pulmonary disease and allied conditions, chronic obstructive airways disease NOS (disorder), Chronic irreversible airway obstruction, Chronic airway disease, NOS, (COPD), Chronic Obstructive Pulmonary Disease (COPD), chronic airway obstruction, Airflow Obstruction, chronic obstructive, CAL - Chronic airflow limitation, COPD NOS, CHRONIC OBSTRUCTIVE LUNG DIS, chronic obstructive airway disease, Chronic Obstructive Airways Disease, Chronic airway obstruction, Chronic obstructive lung disease, COLD (chronic obstructive lung disease), airways, cold, NEC in ICD9CM_2006, Dops, segment of tracheobronchial tree, CAFL - Chronic airflow limitation, Chronic Obstructive, respiratory conducting tube, Chronic airflow limitation, Chronic Airflow Obstruction, airway, OBSTRUCTIVE PULMONARY DISEASE (COPD), disease (COPD), COPD - Chronic obstructive pulmonary disease, NEC, chronic obstructive lung disease (disorder), chronic obstructive pulmonary disease., chronic obstructive airways disease, Chronic, cold (chronic obstructive lung disease), Chronic Obstructive Lung Disease, obstructive pulmonary disease (COPD), CHRONIC OBSTRUCTIVE PULMONARY DISEASE, COLD, chronic obstructive lung disease, COPD, chronic obstructive pulmonary disease0.00.00.00.00.0falseMulti-omic Landscape of Airway Microbe-Host Interactions in Chronic Obstructive Pulmonary Disease<p>The mechanistic role of the airway microbiome in chronic obstructive pulmonary disease (COPD) remains largely unexplored. We present a landscape of airway microbe-host interactions in COPD by an in-depth profiling of sputum metagenome, metabolome, host transcriptome and proteome from 99 COPD patients and 36 healthy individuals. Multi-omic data were integrated using a sequential mediation analysis, to assess in silico associations of the microbiome with neutrophilic or eosinophilic inflammation, two primary COPD inflammatory endotypes, mediated through microbial metabolic interaction with host gene expression. Mechanistic links of microbiome-metabolite-host interaction were identified leveraging microbial genetic information and established metabolite-human gene pairs. The strongest link for neutrophil-predominant COPD was altered tryptophan metabolism driven by airway lactobacilli resulting in reduced indole-3-acetic acid (IAA), which was in turn linked to perturbed host IL-22 signaling and epithelial cell apoptosis pathways. In vivo and in vitro studies showed that airway microbiome-derived IAA mitigates neutrophilic inflammation, apoptosis, emphysema, and lung function decline, via IL-22-mediated macrophage-epithelial cell crosstalk. Intranasal inoculation of two airway lactobacilli restored IAA and recapitulated its protective effects in mice. These findings provide the rationale for therapeutically targeting microbe-host interaction in COPD.</p><p><br></p><p><strong>Linked studies:</strong></p><p><strong>UPLC-MS/MS assays</strong> of original cohort human samples are reported in this study.</p><p><strong>UPLC-MS/MS assays</strong> of more recent cohort human samples are reported in <a href='https://www.ebi.ac.uk/metabolights/MTBLS5423' rel='noopener noreferrer' target='_blank'><strong>MTBLS5423</strong></a>.</p><p><strong>UPLC-MS/MS assays</strong> of more recent murine samples are reported in <a href='https://www.ebi.ac.uk/metabolights/MTBLS6894' rel='noopener noreferrer' target='_blank'><strong>MTBLS6894</strong></a>.</p>2022-06-202021-12-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:28864CHEBI:24266CHEBI:16643CHEBI:15554CHEBI:88003CHEBI:17976CHEBI:15553CHEBI:17296CHEBI:17295CHEBI:30831CHEBI:28057CHEBI:17717CHEBI:16988CHEBI:28050CHEBI:18019CHEBI:16995CHEBI:17964CHEBI:16753CHEBI:15784CHEBI:17600CHEBI:18257CHEBI:17169CHEBI:16990CHEBI:16750CHEBI:18012CHEBI:16196CHEBI:26546CHEBI:77131CHEBI:16192CHEBI:17709CHEBI:15409CHEBI:16856CHEBI:16977CHEBI:16737CHEBI:16742CHEBI:48928CHEBI:15534CHEBI:15891CHEBI:18123CHEBI:17154CHEBI:27624CHEBI:30851CHEBI:78679CHEBI:87393CHEBI:15756CHEBI:15637CHEBI:17821CHEBI:16731CHEBI:15641CHEBI:15765CHEBI:15882CHEBI:17381CHEBI:48430CHEBI:17407CHEBI:17769CHEBI:44747CHEBI:16566CHEBI:17895CHEBI:15354CHEBI:17650CHEBI:17890CHEBI:48309CHEBI:29864CHEBI:1989CHEBI:35248CHEBI:30915CHEBI:38635CHEBI:17515CHEBI:15347CHEBI:16436CHEBI:16556CHEBI:5417CHEBI:18051CHEBI:18050CHEBI:28087CHEBI:17509CHEBI:17748CHEBI:17634CHEBI:16422CHEBI:16424CHEBI:17992CHEBI:17076CHEBI:17191CHEBI:506227CHEBI:17858CHEBI:17859CHEBI:15318CHEBI:17987CHEBI:17745CHEBI:16411CHEBI:16414CHEBI:17622CHEBI:7934CHEBI:16095CHEBI:169293CHEBI:24823CHEBI:46570CHEBI:16919CHEBI:17698CHEBI:16243CHEBI:88766CHEBI:17697CHEBI:15035CHEBI:26836CHEBI:16482CHEBI:63906CHEBI:27248CHEBI:21260CHEBI:7872CHEBI:3165CHEBI:17568CHEBI:16235CHEBI:16356CHEBI:16238CHEBI:17203CHEBI:16359CHEBI:15940CHEBI:17688CHEBI:16353CHEBI:16113CHEBI:35697CHEBI:17562CHEBI:23673CHEBI:46234CHEBI:27470CHEBI:17549CHEBI:12777CHEBI:16467CHEBI:35581CHEBI:17437CHEBI:16345CHEBI:33283CHEBI:4581CHEBI:17677CHEBI:16347CHEBI:45931CHEBI:16584CHEBI:181895CHEBI:16220CHEBI:27226CHEBI:168563CHEBI:27468CHEBI:28790CHEBI:17418CHEBI:17659CHEBI:16335CHEBI:15367CHEBI:16576CHEBI:165853CHEBI:16695CHEBI:16450CHEBI:48153CHEBI:32805CHEBI:17808CHEBI:30746CHEBI:16836CHEBI:15746CHEBI:15873CHEBI:16962CHEBI:37024CHEBI:15633CHEBI:17256CHEBI:17377CHEBI:18101CHEBI:16283CHEBI:26078CHEBI:32816CHEBI:16709CHEBI:10049CHEBI:16708CHEBI:16828CHEBI:16946CHEBI:16704CHEBI:15741CHEBI:17368CHEBI:16393CHEBI:16032CHEBI:16153CHEBI:17361CHEBI:30763CHEBI:15727CHEBI:36503CHEBI:37712CHEBI:30769CHEBI:15843CHEBI:15603CHEBI:16027CHEBI:15971CHEBI:17596CHEBI:17475CHEBI:17230CHEBI:16261CHEBI:28918CHEBI:30772CHEBI:48861CHEBI:15956CHEBI:16016CHEBI:16015CHEBI:17347CHEBI:16374