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van Vliet"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Xevo TQ MS"],"mass_spec_protocol":["A Xevo Tandem quadrupole mass spectrometer (Waters) operated using QuanLynx data acquisition software (version 4.1; Waters) was used as mass spectrometric method. The Xevo TQ was used in the positive-ion electrospray mode and all analytes were monitored in Multiple Reaction Monitorìng (MRM) using nominal mass resolution."],"chromatography_protocol":["An ACQUITY UPLC system with autosampler (Waters, Etten-Leur, The Netherlands) was used. The samples were analyzed using an Accq-Tag Ultra column (Waters)."],"publication":["Metabolic characterization of the natural progression of chronic hepatitis B. 10.1186/s13073-016-0318-8. PMID:27286979"],"submitter_affiliation":["Leiden University"],"Organism":["Homo sapiens"],"technology_type":["mass spectrometry"],"disease":[""],"extraction_protocol":["Amines:The amine platform covers amino acids and biogenic amines employing an Accq-tag derivatization strategy adapted from the protocol supplied by Waters. 5 µl of each serum sample was spiked with an internal standard solution, thiol amines are released from proteins and converted to reduced using TCEP. Then proteins are precipitated by the addition of methanol. The supernatant was transferred to a new eppendorf tube and dried under vacuum. The residue was reconstituted in borate buffer (pH 8.5) with AQc reagent. After reaction, 3 µl of 20% formic acid was added to lower the pH. The supernatant was transferred to a vial and the samples were transferred to an autosampler tray and cooled to 10 °C until the injection. 1.0 µl of the reaction mixture was injected into the UPLC-MS/MS system.
Acyl-Carnitines:The acyl-carnitine platform covers acyl-carnitines as well as trimethylamine-N-oxide, choline, betaine, deoxycarnitine and carnitine. 10 µl of each sample was spiked with an internal standard solution, followed by deproteination by addition of methanol. The supernatant was transferred to an auto-sampler vial. The vials were transferred to an auto-sampler tray and cooled to 10 °C until the injection. 1.0 µl of the reaction mixture was injected into the UPLC-MS/MS system."],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS280"],"author":["Ruud Berger. Netherlands Metabolomics Centre, Leiden University, Einsteinweg 55, 2333, CC, Leiden, The Netherlands..","Jun Hou. Department of Gastroentrology and Hepatology, Erasmus MC. Erasmus MC, 's Gravendijkwal 230, 3015 CE Rotterdam, The Netherlands. j.hou@erasmusmc.nl.","Johannes C Schoeman. Netherlands Metabolomics Centre, Leiden University, Einsteinweg 55, 2333, CC, Leiden, The Netherlands..","Johannes Cornelius Schoeman. Faculty of Science, Leiden Academic Centre for Drug Research, Analytical BioSciences. Gorlaeus Laboratories, Einsteinweg 55, 2333 CC Leiden. j.c.schoeman@lacdr.leidenuniv.nl. +31 (0)71 527 5682.","Andre Boonstra. Department of Gastroenterology and Hepatology, Erasmus MC-University Medical Center Rotterdam, Wytemaweg 80, Room Na-1011, 3015, CE, Rotterdam, The Netherlands. p.a.boonstra@erasmusmc.nl..","Amy C Harms. Netherlands Metabolomics Centre, Leiden University, Einsteinweg 55, 2333, CC, Leiden, The Netherlands..","Rob J Vreeken. Present address: Discovery Sciences, Janssen R&D, Turnhoutseweg 30, 2340, Beerse, Belgium..","Thomas Hankemeier. Netherlands Metabolomics Centre, Leiden University, Einsteinweg 55, 2333, CC, Leiden, The Netherlands.."],"data_transformation_protocol":["Amines:Acquired data were evaluated using TargetLynx software (waters), by ìntegration of assigned MRM peaks and normalization using proper internal standards. For analysis of amino acids their 13C15N-labeled analogs were used. For other amines, the closest-eluting internal standard was employed. Blank samples were used to correct for background, and ìn-house developed algorithms were applied using the pooled QC samples to compensate for shifts in the sensitivity of the mass spectrometer over the batch.Acyl-carnitines:Acquired data were evaluated using TargetLynx software (Waters), by integration of assigned MRM peaks and normalization using internal standards. The closest-eluting internal standard was employed and in-house developed algorithms were applied, using the pooled QC samples to compensate for shifts in the sensitivity of the mass spectrometer over the batch."],"study_factor":["phase","control"],"submitter_email":[""],"sample_collection_protocol":["Study population:69 chronic HBV patients and 19 healthy controls (HCs) were included in this discovery study. Blood was prospectively collected in SST tubes at the Erasmus MC and centrifuged to separate the serum and stored at -80 °C until analysis. Patients were treatment naïve and excluded if they had other chronic infections (HIV, hepatitis C virus) or a body mass index of 31 or more. This study was conducted in accordance with the guidelines of the Declaration of Helsinki and the principles of Good Clinical Practice. The ethical review board of the Erasmus MC approved the study and informed consent was obtained from all patients who were asked to donate blood.Definition of chronic HBV clinical phases:Serum ALT was measured on an automated analyzer, qualitative serum HBV surface antigen (HBsAg), HBeAg, and anti-HBeAg antibodies (Abs) were measured on an Architect Abbott analyzer, and serum HBV DNA levels were measured using the COBAS AmpliPrep-COBAS Taq- Man HBVv2test (CAP-CTM; Roche Molecular Systems, Indianapolis, IN). Based on serum HBV DNA, ALT levels and HBeAg presence at the time of sampling, patients were categorized into four clinical HBV phases according to international guidelines[1]. Immune tolerant (IT, n=18) patients had detectable serum HBeAg and repetitive normal ALT values (<40 U/l). The HBeAg-positive immune active (IA, n=12) and HBeAg-negative (ENEG, n=19) patients had repetitive or intermittent abnormal serum ALT (>40 U/l) values, and HBV DNA levels >2,000 IU/ml. Inactive carrier (IC, n=20) patients were HBeAg-negative and had both repetitive normal ALT values (<40 IU/l) and HBV DNAllevels below 20,000 IU/ml.Note: A Unit (U)/litre(l) (SI unit) is equivalent to an International (IU)/litre(l) (US unit)[2]Quality control samples:Quality control (QC) samples consisted of equally pooled volumes of all study samples. A set of QC samples was then included during the analyses of the experimental groups on the individual metabolomic platforms and evenly distributed through the randomized samples prior to liquid chromatography–mass spectrometry (LC–MS) analyses. In addition, independent duplicate samples (10–15%) were randomly selected where sample volume allowed.Ref:[1] European Association For The Study Of The, 2012 number 259 (Table 2)[2] SI to US units conversion.pdf, included with this study."],"omics_type":["Metabolomics"],"study_design":["ultra-performance liquid chromatography-mass spectrometry","chronic hepatitis B infection","O-acylcarnitine","targeted metabolites","amine"],"curator_keywords":["ultra-performance liquid chromatography-mass spectrometry","chronic hepatitis B infection","O-acylcarnitine","amine","targeted metabolites"],"Organism Part":["blood serum"],"metabolite_id_protocol":["MRM transitions were achieved by flow injection of pure standards and the optimizer application and were compared to literature. Then the MRM transitions were used for identification of each compound. The data was then subjected to Anova and K-means pattern analyses."],"metabolite_name":["4-Hydroxyproline","L-Arginine","Taurine","L-Phenylalanine","Methionine sulfoxide","Glycyl-glycine","L-Kynurenine","O-Phosphoethanolamine","Glycine","L-Pipecolic acid","L-Isoleucine","L-Asparagine","3-Aminoisobutanoic acid","L-Threonine","L-Cysteine","L-Alanine","L-Tryptophan","Saccharopine","L-Alpha-aminobutyric acid","Glutathione","L-Leucine","L-Glutamic acid","Ethanolamine","Methylcysteine","Citrulline","Gamma-Glutamyl Glutamine","L-Methionine","Histamine","L-Glutamine","L-Tyrosine","L-Cystathionine","Sarcosine","Beta-Alanine","L-Serine","L-Aspartic acid","L-Lysine","L-Valine","Ornithine"],"pubmed_abstract":["