{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001431","ANALYSIS_ID":"AN002393","VERSION":"1","CREATED_ON":"02-08-2024"},

"PROJECT":{"PROJECT_TITLE":"A Compromised Developmental Trajectory of the Infant Gut Microbiome and Metabolome in Atopic Eczema","PROJECT_SUMMARY":"Evidence is accumulating that the establishment of the gut microbiome in early life influences the development of atopic eczema. In this longitudinal study, we used integrated multi-omics analyses to infer functional mechanisms by which the microbiome modulates atopic eczema risk.","INSTITUTE":"National University of Singapore","LAST_NAME":"Ta","FIRST_NAME":"Le Duc Huy","ADDRESS":"MD1 - Tahir Foundation Building (MD1), Level 15, Department of Paediatrics, Allergy & Immunology Division, National University of Singapore (NUS), 12 Science Drive 2. Singapore 117549","EMAIL":"huy.taleduc13@sps.nus.edu.sg","PHONE":"6596123681","DOI":"http://dx.doi.org/10.21228/M8N104"},

"STUDY":{"STUDY_TITLE":"A Compromised Developmental Trajectory of the Infant Gut Microbiome and Metabolome in Atopic Eczema -(targeted SCFAs profiling)","STUDY_SUMMARY":"Evidence is accumulating that the establishment of the gut microbiome in early life influences the development of atopic eczema. In this longitudinal study, we used integrated multi-omics analyses to infer functional mechanisms by which the microbiome modulates atopic eczema risk.","INSTITUTE":"National University of Singapore","LAST_NAME":"Ta","FIRST_NAME":"Le Duc Huy","ADDRESS":"MD1 - Tahir Foundation Building (MD1), Level 15, Department of Paediatrics, Allergy & Immunology Division, National University of Singapore (NUS), 12 Science Drive 2. Singapore 117549","EMAIL":"huy.taleduc13@sps.nus.edu.sg","PHONE":"6596123681","SUBMIT_DATE":"2020-05-28"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
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{
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"Sample ID":"SCFA_S10",
"Factors":{"Treatment":"Control"},
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{
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{
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"Sample ID":"SCFA_S104",
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{
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{
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{
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{
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{
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"Sample ID":"SCFA_S31",
"Factors":{"Treatment":"Control"},
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{
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{
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{
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{
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{
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},
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"Subject ID":"-",
"Sample ID":"SCFA_S28",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 4.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S33",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S34",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S35",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 2.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S36",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 6.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S37",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 6.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S4",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 5.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S44",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 2.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S45",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 1.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S46",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 1.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S47",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S5",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 5.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S58",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 7.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S6",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 6.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S68",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 5.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S69",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 6.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S7",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 5.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S74",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 1.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S75",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S76",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S77",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S78",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S79",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 2.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S87",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 6.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S88",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 5.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S89",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 7.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S90",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 2.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S91",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 2.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S98",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 7.zip"}
},
{
"Subject ID":"-",
"Sample ID":"SCFA_S99",
"Factors":{"Treatment":"Eczema"},
"Additional sample data":{"RAW_FILE_NAME":"SCFA_Set 3.zip"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Stool samples were collected by the parents using sterile faeces containers and stored at -20oC at home. Samples were then transported to the lab in cold chain within 20 hours of sample collection for processing. After processing, sample were stored at -80oC until further analysis.","SAMPLE_TYPE":"Feces","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Control vs Eczema (Non-allergen sensitized atopic eczema, Allergen-sensitiized atopic eczema)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"500 L of ice-cold extraction solvent (1:1 v/v ACN/water) containing 10 M of d5-benzoic acid as internal standard (IS) was added to 250 mg of wet stool sample and subjected to vortex mixing for 5 min at ambient temperature (24 ± 1 ◦C). The ratio of extraction solvent to wet sample weight was kept constant (2 L:1 mg) to prevent variable extraction efficiencies. The suspension was then centrifuged at 18 000g for 10 min at 4 ◦C. The supernatant was carefully removed and centrifuged again at 18 000g for 10 min at 4 ◦C. An aliquot of 100 L was subsequently derivatized using a final concentration of 10 mM aniline and 5 mM EDC for 2 h at 4 ◦C. The derivatization reaction was quenched using a final concentration of 18 mM succinic acid and 4.6 mM 2-mercaptoethanol for 2 h at 4 ◦C. An aliquot of each sample was further diluted 100-fold. All samples were stored at 4 ◦C until analysis on the same day"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Water and HPLC-grade isopropanol, both acidified with 0.1% formic acid were used as mobile phases A and B respectively. Chromatographic separation was achieved using an Acquity UPLC HSS T3 1.8 M, 2.1 mm x 100 mm column at a flow rate of 0.35 mL/min under the following condition: isocratic 15% B (0.00 − 2.00 min), linear gradient 15% to 33% B (2.01–6.00 min), linear gradient 33% to 34% B (6.01–7.50 min), linear gradient 34% to 36% B (7.51–12.00 min), isocratic 100% B (12.01–13.00 min), isocratic 15% B (13.01–15.00 min). Using an autosampler thermostatted at 4 ◦C, 1 L of each sample was injected onto the column maintained at 50 ◦C. The needle was flushed with methanol postinjection to minimize carry-over effect.","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH HSS T3 (100 x 2.1mm,1.8um)","FLOW_GRADIENT":"isocratic 15% B (0.00 - 2.00 min), linear gradient 15% to 33% B (2.01-6.00 min), linear gradient 33% to 34% B (6.01-7.50 min), linear gradient 34% to 36% B (7.51-12.00 min), isocratic 100% B (12.01-13.00 min), isocratic 15% B (13.01-15.00 min).","FLOW_RATE":"0.35 mL/min","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% isopropanol; 0.1% formic acid","CHROMATOGRAPHY_TYPE":"Reversed phase"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5500 QTrap","INSTRUMENT_TYPE":"Ion trap","MS_TYPE":"ESI","MS_COMMENTS":"ion spray voltage, 5500 V; temperature, 500 ◦C; curtain gas, 20 psi; ion source gas 1, 18 psi; and ion source gas 2, 18 psi. Data were acquired in scheduled MRM mode using a 30 s detection window. More details available at Chan, J. C.; Kioh, D. Y.; Yap, G. C.; Lee, B. W.; Chan, E. C., A novel LCMSMS method for quantitative measurement of short-chain fatty acids in human stool derivatized with (12)C- and (13)C-labelled aniline. Journal of pharmaceutical and biomedical analysis 2017, 138, 43-53.","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"nM",

"Data":[{"Metabolite":"2-Methylbutyric 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}