{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003178","ANALYSIS_ID":"AN005219","VERSION":"1","CREATED_ON":"April 23, 2024, 11:25 am"},

"PROJECT":{"PROJECT_TITLE":"Deep phenotyping of Post-infectious Myalgic Encephalomyelitis/Chronic Fatigue Syndrome","PROJECT_SUMMARY":"Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling disorder that may occur following an infection, yet the clinical phenotype is poorly defined, the pathophysiology is unknown, and no disease-modifying treatments are available. We used rigorous criteria to recruit a cohort of post-infectious ME/CFS (PI-ME/CFS) volunteers (n=17) with matched healthy controls (n=21) to conduct deep clinical and biological phenotyping using an extensive battery of tests. Among the many physical and cognitive complaints, one defining feature of PI-ME/CFS was an alteration of effort preference, rather than physical or central fatigue, due to dysfunction of integrative brain regions potentially associated with central catechol pathway dysregulation, with consequences on autonomic functioning and physical deconditioning. Immune profiling suggested chronic antigenic stimulation with increase in naïve and decrease in switched memory B-cells. Alterations in gene expression profiles of peripheral blood mononuclear cells and metabolic pathways were consistent with cellular phenotypic studies and demonstrated differences according to sex. Together these clinical abnormalities and biomarker differences provide unique insight into the underlying pathophysiology of PI-ME/CFS, which may guide future intervention.","INSTITUTE":"National Institutes of Health","DEPARTMENT":"NINDS","LABORATORY":"National Institute of Neurological Disorders and Stroke","LAST_NAME":"Nath","FIRST_NAME":"Avindra","ADDRESS":"10 Center Drive, Bethesda, MD 20892","EMAIL":"Avindra.nath@nih.gov","PHONE":"301.496.1561"},

"STUDY":{"STUDY_TITLE":"Post-Infectious MECFS at the NIH","STUDY_SUMMARY":"In 2016, the National Institutes of Health (NIH) launched an initiative to study ME/CFS. The NIH Division of Intramural Research developed an exploratory clinical research program to perform deep phenotyping on a cohort of PI-ME/CFS volunteers and healthy volunteers (HV) as controls. Prior to the SARS-CoV-2 pandemic, this study recruited a cohort of well-characterized PI-ME/CFS patients and applied modern broad and deep scientific measures to describe their biophenotype compared to HVs. The aim was to identify relevant group differences that could generate new hypotheses about the pathogenesis of PI-ME/CFS and provide direction for future research. Over 75 scientists and clinicians across 15 of the 27 institutes that comprise the NIH contributed to this multi-disciplinary work. Importantly, we developed rigorous inclusion criteria which comprised detailed medical and psychological evaluations to minimize diagnostic misattribution. A relatively homogenous population was recruited in whom symptoms were initiated after infection. This study aimed to investigate the underlying pathophysiological mechanisms. The volunteers underwent a multi-dimensional evaluation that included a wide range of physiological measures, physical and cognitive performance testing, and biochemical, microbiological, and immunological assays of blood, cerebrospinal fluid, muscle, and stool. Novel measurement techniques were developed to query issues such as physical capacity, effort preference, and deconditioning that may confound the results. Multi-omic measurements of gene expression, proteins, metabolites, and lipids were performed in parallel on collected samples.","INSTITUTE":"National Institutes of Health","LAST_NAME":"Nath","FIRST_NAME":"Avindra","ADDRESS":"10 Center Drive, Bethesda, MD 20892","EMAIL":"Avindra.nath@nih.gov","PHONE":"3014961561"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"NINR-00417",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"41","BMI":"24","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00418",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"34","BMI":"23.6","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00419",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"55","BMI":"24.2","ETHNICITY":"Non-hispanic","RACE":"Multi_racial"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00420",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"54","BMI":"26.3","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00421",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"53","BMI":"30.6","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00422",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"24","BMI":"22.3","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00423",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"19","BMI":"27.9","ETHNICITY":"Non-hispanic","RACE":"Multi_racial"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00424",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"54","BMI":"22.4","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00425",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"21","BMI":"22.9","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00426",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"56","BMI":"22.8","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00427",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"35","BMI":"24.4","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00428",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.5","AGE":"47","BMI":"24.7","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00429",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.85","AGE":"56","BMI":"26","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00430",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.8","AGE":"46","BMI":"32.5","ETHNICITY":"Hispanic","RACE":"Multi_racial"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00431",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"55","BMI":"34.9","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00432",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"53","BMI":"26.2","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00433",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.5","AGE":"24","BMI":"22.5","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00434",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"39","BMI":"28.7","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00435",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.7","AGE":"36","BMI":"24.1","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00436",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.5","AGE":"26","BMI":"25","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00437",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"Healthy volunteer","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"59","BMI":"25.9","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00438",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"22","BMI":"19.4","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00439",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"48","BMI":"25.7","ETHNICITY":"Non-hispanic","RACE":"Asian"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00440",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"36","BMI":"37.5","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00441",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"45","BMI":"28.4","ETHNICITY":"Hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00442",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"22","BMI":"19.4","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00443",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"52","BMI":"33.4","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00444",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"60","BMI":"28.7","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00445",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.75","AGE":"59","BMI":"24.9","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00446",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"24","BMI":"26.8","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00447",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"43","BMI":"20.2","ETHNICITY":"Non-hispanic","RACE":"Asian"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00448",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.7","AGE":"19","BMI":"22","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00449",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"36","BMI":"31.8","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00450",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"26","BMI":"19.6","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00451",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.5","AGE":"43","BMI":"30.5","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00452",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"0.3","AGE":"60","BMI":"26","ETHNICITY":"Hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00453",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"F"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"19","BMI":"22.1","ETHNICITY":"Non-hispanic","RACE":"White"}
},
{
"Subject ID":"-",
"Sample ID":"NINR-00454",
"Factors":{"Sample source":"CSF","MECFS_STATUS":"MECFS","SEX":"M"},
"Additional sample data":{"SAMPLE_AMOUNT":"1.0","AGE":"29","BMI":"24.6","ETHNICITY":"Non-hispanic","RACE":"White"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Metabolomics on cerebrospinal fluid samples was performed using Metabolon’s Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy (UPLC-MS/MS). Samples were prepared using the automated MicroLab STAR® system from Hamilton Company. Several recovery standards were added prior to the first step in the extraction process for QC purposes. To remove protein, dissociate small molecules were bound to protein or trapped in the precipitated protein matrix, and to recover chemically diverse metabolites, proteins were precipitated with methanol under vigorous shaking for two minutes (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract was divided into five fractions: two for analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample was reserved for backup. Samples were placed briefly on a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were stored overnight under nitrogen before preparation for analysis.","SAMPLE_TYPE":"Cerebrospinal fluid"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"All methods utilized a Waters ACQUITY ultra-performance liquid chromatography (UPLC) and a Thermo Scientific Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass resolution. The sample extract was dried then reconstituted in solvents compatible to each of the four methods. Each reconstitution solvent contained a series of standards at fixed concentrations to ensure injection and chromatographic consistency. One aliquot was analyzed using acidic positive ion conditions, chromatographically optimized for more hydrophilic compounds. In this method, the extract was gradient eluted from a C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and methanol, containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). Another aliquot was also analyzed using acidic positive ion conditions; however, it was chromatographically optimized for more hydrophobic compounds. In this method, the extract was gradient eluted from the same afore-mentioned C18 column using methanol, acetonitrile, water, 0.05% PFPA and 0.1% FA and was operated at an overall higher organic content. Another aliquot was analyzed using basic negative ion optimized conditions using a separate dedicated C18 column. The basic extracts were gradient eluted from the column using methanol and water, however, with 6.5mM Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed via negative ionization following elution from a HILIC column (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with 10mM Ammonium Formate, pH 10.8. The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slightly between methods but covered 70-1000 m/z."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"High pH (LC/MS Neg)","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)","SOLVENT_A":"100% water; 6.5 mM ammonium bicarbonate, pH 8","SOLVENT_B":"95% methanol/5% water; 6.5 mM ammonium bicarbonate","FLOW_GRADIENT":"Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99% B in 0.5 minutes.","FLOW_RATE":"0.35 mL/min","COLUMN_TEMPERATURE":"40-50"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"Other","ION_MODE":"NEGATIVE","MS_COMMENTS":"Metabolon (LC/MS Neg)"},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"5-hydroxyindoleacetate","NINR-00417":"131627","NINR-00418":"243979","NINR-00419":"97320","NINR-00420":"122502","NINR-00421":"129592","NINR-00422":"94662","NINR-00423":"85805","NINR-00424":"122999","NINR-00425":"163040","NINR-00426":"96499","NINR-00427":"94175","NINR-00428":"131223","NINR-00429":"130060","NINR-00430":"128426","NINR-00431":"129548","NINR-00432":"119202","NINR-00433":"116164","NINR-00434":"144916","NINR-00435":"52169","NINR-00436":"52821","NINR-00437":"103357","NINR-00438":"55797","NINR-00439":"64496","NINR-00440":"73957","NINR-00441":"81442","NINR-00442":"104040","NINR-00443":"190383","NINR-00444":"75966","NINR-00445":"53159","NINR-00446":"95125","NINR-00447":"65102","NINR-00448":"62904","NINR-00449":"79008","NINR-00450":"87152","NINR-00451":"59061","NINR-00452":"86361","NINR-00453":"81386","NINR-00454":"56331"},{"Metabolite":"2-methylcitrate","NINR-00417":"2722491","NINR-00418":"1190499","NINR-00419":"2573012","NINR-00420":"1393888","NINR-00421":"2155562","NINR-00422":"1852891","NINR-00423":"1513891","NINR-00424":"1210419","NINR-00425":"2889740","NINR-00426":"1710808","NINR-00427":"1336093","NINR-00428":"1533397","NINR-00429":"1675977","NINR-00430":"1902331","NINR-00431":"1449090","NINR-00432":"1809986","NINR-00433":"1367263","NINR-00434":"1557243","NINR-00435":"986663","NINR-00436":"2352331","NINR-00437":"1718848","NINR-00438":"1446929","NINR-00439":"1822568","NINR-00440":"2169121","NINR-00441":"285306","NINR-00442":"1621341","NINR-00443":"2244931","NINR-00444":"","NINR-00445":"2360135","NINR-00446":"1066297","NINR-00447":"1063605","NINR-00448":"1622116","NINR-00449":"1353682","NINR-00450":"2328950","NINR-00451":"2219339","NINR-00452":"1604766","NINR-00453":"1027697","NINR-00454":"1496215"},{"Metabolite":"2-oxoadipate","NINR-00417":"182245","NINR-00418":"256999","NINR-00419":"381589","NINR-00420":"191607","NINR-00421":"412946","NINR-00422":"128858","NINR-00423":"292516","NINR-00424":"412930","NINR-00425":"240450","NINR-00426":"262248","NINR-00427":"244370","NINR-00428":"331669","NINR-00429":"389326","NINR-00430":"313519","NINR-00431":"345740","NINR-00432":"251832","NINR-00433":"271940","NINR-00434":"236897","NINR-00435":"","NINR-00436":"188023","NINR-00437":"163664","NINR-00438":"335913","NINR-00439":"225278","NINR-00440":"257040","NINR-00441":"313376","NINR-00442":"310761","NINR-00443":"239112","NINR-00444":"291576","NINR-00445":"190767","NINR-00446":"155856","NINR-00447":"256232","NINR-00448":"220124","NINR-00449":"197051","NINR-00450":"263772","NINR-00451":"315185","NINR-00452":"153438","NINR-00453":"350592","NINR-00454":"211945"},{"Metabolite":"homovanillate 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