{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002923","ANALYSIS_ID":"AN004793","VERSION":"1","CREATED_ON":"October 11, 2023, 1:26 pm"},

"PROJECT":{"PROJECT_TITLE":"Gut sphingolipid metabolites in infants with atopic dermatitis associated with food allergy","PROJECT_SUMMARY":"This study determines S1P, ceradmides, sphingomyelins and diacylglycerols from infant feces to explore differential sphingolipid metabolism associated with food allergy in atopic dermatitis.","INSTITUTE":"Asan Medical Center","LAST_NAME":"Yoo","FIRST_NAME":"Hyun Ju","ADDRESS":"88, Olympic-ro, 43-gil, Songpa-gu, Seoul, Seoul, 05505, Korea, South","EMAIL":"yoohyunju@amc.seoul.kr","PHONE":"02-3010-4029"},

"STUDY":{"STUDY_TITLE":"Gut sphingolipid metabolites in infants with atopic dermatitis associated with food allergy - Part 1","STUDY_SUMMARY":"Food allergy (FA) may be present in the range of 20–80% in atopic dermatitis (AD). Food sensitization through the skin can cause FA due to damage to the skin barrier, and failure to acquire tolerance to food allergens in the gut can equally cause the development of FA. Gut metabolites can influence the physical gut barrier and intestinal homeostasis. Therefore, it is possible that gut metabolites related to gut immunity play an important role in the development of FA. Sphingolipids are key factors in cell inflammatory response and affect gut epithelial cells and skin barrier integrity and function. FA is associated with a marked decrease in serum sphingolipid levels. However, there are no reports of FA-associated gut sphingolipid metabolites in infants by targeted metabolomics. In our previous study, we showed that when FA is present in various phenotypes of AD in early life, it might be associated with the later development of asthma. The discovery of a biomarker that can distinguish the phenotypes that accompany AD and FA from other AD phenotypes is therefore expedient. Consequently, we aimed to investigate whether FA in AD infants. can be classified as gut sphingolipid metabolites using targeted metabolomics.","INSTITUTE":"Asan Medical Center","LAST_NAME":"Yoo","FIRST_NAME":"Hyun Ju","ADDRESS":"88, Olympic-ro 43-gil, Songpa-gu","EMAIL":"d131108@ulsan.ac.kr","PHONE":"0230104029"},

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"Additional sample data":{"Batch":"set1","RAW_FILE_NAME":"Con_2.raw"}
},
{
"Subject ID":"Con_3",
"Sample ID":"Con_3",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set1","RAW_FILE_NAME":"Con_3.raw"}
},
{
"Subject ID":"Con_4",
"Sample ID":"Con_4",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set1","RAW_FILE_NAME":"Con_4.raw"}
},
{
"Subject ID":"Con_5",
"Sample ID":"Con_5",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set1","RAW_FILE_NAME":"Con_5.raw"}
},
{
"Subject ID":"Con_27",
"Sample ID":"Con_27",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_27.raw"}
},
{
"Subject ID":"Con_28",
"Sample ID":"Con_28",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_28.raw"}
},
{
"Subject ID":"Con_29",
"Sample ID":"Con_29",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_29.raw"}
},
{
"Subject ID":"Con_30",
"Sample ID":"Con_30",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_30.raw"}
},
{
"Subject ID":"Con_31",
"Sample ID":"Con_31",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_31.raw"}
},
{
"Subject ID":"Con_32",
"Sample ID":"Con_32",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set10","RAW_FILE_NAME":"Con_32.raw"}
},
{
"Subject ID":"Con_33",
"Sample ID":"Con_33",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_33.raw"}
},
{
"Subject ID":"Con_34",
"Sample ID":"Con_34",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_34.raw"}
},
{
"Subject ID":"Con_35",
"Sample ID":"Con_35",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_35.raw"}
},
{
"Subject ID":"Con_36",
"Sample ID":"Con_36",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_36.raw"}
},
{
"Subject ID":"Con_37",
"Sample ID":"Con_37",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_37.raw"}
},
{
"Subject ID":"Con_38",
"Sample ID":"Con_38",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set11","RAW_FILE_NAME":"Con_38.raw"}
},
{
"Subject ID":"Con_39",
"Sample ID":"Con_39",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_39.raw"}
},
{
"Subject ID":"Con_40",
"Sample ID":"Con_40",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_40.raw"}
},
{
"Subject ID":"Con_41",
"Sample ID":"Con_41",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_41.raw"}
},
{
"Subject ID":"Con_42",
"Sample ID":"Con_42",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_42.raw"}
},
{
"Subject ID":"Con_43",
"Sample ID":"Con_43",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_43.raw"}
},
{
"Subject ID":"Con_44",
"Sample ID":"Con_44",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_44.raw"}
},
{
"Subject ID":"Con_45",
"Sample ID":"Con_45",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_45.raw"}
},
{
"Subject ID":"Con_46",
"Sample ID":"Con_46",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set12","RAW_FILE_NAME":"Con_46.raw"}
},
{
"Subject ID":"Con_6",
"Sample ID":"Con_6",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set2","RAW_FILE_NAME":"Con_6.raw"}
},
{
"Subject ID":"Con_7",
"Sample ID":"Con_7",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set2","RAW_FILE_NAME":"Con_7.raw"}
},
{
"Subject ID":"Con_10",
"Sample ID":"Con_10",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set3","RAW_FILE_NAME":"Con_10.raw"}
},
{
"Subject ID":"Con_11",
"Sample ID":"Con_11",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set3","RAW_FILE_NAME":"Con_11.raw"}
},
{
"Subject ID":"Con_8",
"Sample ID":"Con_8",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set3","RAW_FILE_NAME":"Con_8.raw"}
},
{
"Subject ID":"Con_9",
"Sample ID":"Con_9",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set3","RAW_FILE_NAME":"Con_9.raw"}
},
{
"Subject ID":"Con_12",
"Sample ID":"Con_12",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set4","RAW_FILE_NAME":"Con_12.raw"}
},
{
"Subject ID":"Con_13",
"Sample ID":"Con_13",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set4","RAW_FILE_NAME":"Con_13.raw"}
},
{
"Subject ID":"Con_14",
"Sample ID":"Con_14",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set4","RAW_FILE_NAME":"Con_14.raw"}
},
{
"Subject ID":"Con_15",
"Sample ID":"Con_15",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set5","RAW_FILE_NAME":"Con_15.raw"}
},
{
"Subject ID":"Con_16",
"Sample ID":"Con_16",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set5","RAW_FILE_NAME":"Con_16.raw"}
},
{
"Subject ID":"Con_17",
"Sample ID":"Con_17",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set5","RAW_FILE_NAME":"Con_17.raw"}
},
{
"Subject ID":"Con_19",
"Sample ID":"Con_19",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set6","RAW_FILE_NAME":"Con_19.raw"}
},
{
"Subject ID":"Con_20",
"Sample ID":"Con_20",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set6","RAW_FILE_NAME":"Con_20.raw"}
},
{
"Subject ID":"Con_21",
"Sample ID":"Con_21",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set6","RAW_FILE_NAME":"Con_21.raw"}
},
{
"Subject ID":"Con_18",
"Sample ID":"Con_18",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set7","RAW_FILE_NAME":"Con_18.raw"}
},
{
"Subject ID":"Con_22",
"Sample ID":"Con_22",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set8","RAW_FILE_NAME":"Con_22.raw"}
},
{
"Subject ID":"Con_23",
"Sample ID":"Con_23",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set8","RAW_FILE_NAME":"Con_23.raw"}
},
{
"Subject ID":"Con_24",
"Sample ID":"Con_24",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set8","RAW_FILE_NAME":"Con_24.raw"}
},
{
"Subject ID":"Con_25",
"Sample ID":"Con_25",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set9","RAW_FILE_NAME":"Con_25.raw"}
},
{
"Subject ID":"Con_26",
"Sample ID":"Con_26",
"Factors":{"Factor":"Con"},
"Additional sample data":{"Batch":"set9","RAW_FILE_NAME":"Con_26.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The study population consisted of 158 six-month-old infants (46 healthy infants, 30 only AD group, and 82 with combined AD and FA) involved in the Cohort for Childhood Origin of Asthma and Allergic Diseases (COCOA) (reference: BMC Pulm Med 2014, 14:109.)","SAMPLE_TYPE":"Feces"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"~10 mg of the freeze-dried feces was homogenized well with an internal standard solution (200 μl of 1 μM C17 S1P solution). Then, 300 μl of chloroform, 200 μl of methanol, 50 μl of H2O, and 10 μl of 10N NaOH were added to each solution, and vortex well. The aqueous layer was collected after centrifugation, where S1P was separated from other lipids under alkaline condition. 50 uL of H2O was added to the remaining solution and the aqueous layer was collected again after centrifugation. Then, S1P was re-extracted into the chloroform phase under acidic conditions using 400 μl of chloroform and 20 μl of 10M HCl. This step was repeated three times. The chloroform was evaporated, and the dried samples were reconstituted with methanol prior to LC-MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Ultimate 3000-gradient","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Phenomenex Jupiter C4 (50 × 1.0 mm, 5um)","SOLVENT_A":"0.1% formic acid in H2O","SOLVENT_B":"0.1% formic acid in MeOH","FLOW_GRADIENT":"10% B for 0 min, 10–90% B for 5 min, 90% B for 10 min, 90–10% B for 0.1 min, and 10% B for 4.9 min","FLOW_RATE":"300 μL/min","COLUMN_TEMPERATURE":"35"},

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

"MS":{"INSTRUMENT_NAME":"Thermo LTQ XL","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Selected ion monitoring (SRM) was uesd in the negative ion mode and the extracted ion chromatogram corresponding to the specific transition (phosphate ion, PO3-, m/z 78.9585) for S1P was used for quantification. Calibration range was 0.01 – 10 μM with R2 > 0.99. Data analysis was performed by using Xcalibur 2.2 software. Ultimate3000"},

"MS_METABOLITE_DATA":{
"Units":"pmol/mg",

"Data":[{"Metabolite":"S1P","AD_1":"27.03654121","AD_2":"0.914669266","AD_3":"6.349756635","AD_4":"1.719773606","AD_5":"8.508877915","AD_6":"2.460935483","AD_7":"4.68868192","AD_8":"6.895970809","AD_9":"3.74466084","AD_10":"4.207189885","AD_11":"4.025300378","AD_12":"14.38682931","AD_13":"2.955625425","AD_14":"14.12929152","AD_15":"3.869300925","AD_16":"1.121561464","AD_17":"2.803243977","AD_18":"0.73331318","AD_19":"5.81567861","AD_20":"NA","AD_21":"0.474128669","AD_22":"1.27036453","AD_23":"5.883549278","AD_24":"3.509414042","AD_25":"3.039813699","AD_26":"0.85237218","AD_27":"10.58273695","AD_28":"1.028591208","AD_29":"9.149155499","AD_30":"11.30687421","AD_FA_1":"1.229251737","AD_FA_2":"NA","AD_FA_3":"1.065327036","AD_FA_4":"1.250262313","AD_FA_5":"10.53445877","AD_FA_6":"1.122763117","AD_FA_7":"0.357095442","AD_FA_8":"8.04381454","AD_FA_9":"1.140212093","AD_FA_10":"0.478126551","AD_FA_11":"12.59662062","AD_FA_12":"NA","AD_FA_13":"NA","AD_FA_14":"2.922288659","AD_FA_15":"8.702325634","AD_FA_16":"NA","AD_FA_17":"2.799596266","AD_FA_18":"3.011587826","AD_FA_19":"0.700397421","AD_FA_20":"0.431363629","AD_FA_21":"1.677473991","AD_FA_22":"0.292539631","AD_FA_23":"0.40768281","AD_FA_24":"1.32755625","AD_FA_25":"5.245833369","AD_FA_26":"0.283390021","AD_FA_27":"0.296534428","AD_FA_28":"5.20617393","AD_FA_29":"2.549948","AD_FA_30":"3.849506109","AD_FA_31":"12.32586877","AD_FA_32":"0.610404135","AD_FA_33":"1.143958213","AD_FA_34":"1.272362188","AD_FA_35":"NA","AD_FA_36":"14.33676827","AD_FA_37":"3.334254598","AD_FA_38":"0.483938292","AD_FA_39":"7.019632272","AD_FA_40":"0.381228578","AD_FA_41":"4.063244797","AD_FA_42":"3.713152494","AD_FA_43":"1.966166237","AD_FA_44":"1.393723532","AD_FA_45":"5.664915425","AD_FA_46":"0.344399424","AD_FA_47":"2.005544578","AD_FA_48":"11.57492157","AD_FA_49":"21.34183115","AD_FA_50":"1.121612211","AD_FA_51":"1.343679484","AD_FA_52":"0.850493508","AD_FA_53":"12.93766864","AD_FA_54":"0.451498771","AD_FA_55":"154.4405438","AD_FA_56":"0.707687178","AD_FA_57":"NA","AD_FA_58":"1.692537328","AD_FA_59":"0.807128361","AD_FA_60":"22.48483532","AD_FA_61":"2.027267437","AD_FA_62":"7.341987766","AD_FA_63":"18.47499743","AD_FA_64":"8.392416884","AD_FA_65":"32.71114988","AD_FA_66":"NA","AD_FA_67":"16.90757052","AD_FA_68":"2.336590339","AD_FA_69":"1.062202947","AD_FA_70":"NA","AD_FA_71":"0.372081838","AD_FA_72":"0.23040996","AD_FA_73":"16.82017722","AD_FA_74":"0.446266704","AD_FA_75":"13.4006424","AD_FA_76":"1.462104211","AD_FA_77":"8.6318151","AD_FA_78":"3.678795114","AD_FA_79":"1.026288135","AD_FA_80":"1.129069176","AD_FA_81":"1.943906091","AD_FA_82":"1.65570931","AD_FA_83":"0.442120601","Con_1":"13.83724517","Con_2":"1.36713671","Con_3":"8.391502414","Con_4":"13.7944118","Con_5":"11.99066926","Con_6":"0.665039026","Con_7":"0.88901774","Con_8":"19.21658334","Con_9":"8.413029488","Con_10":"6.522014129","Con_11":"0.260993235","Con_12":"0.488407933","Con_13":"5.003470126","Con_14":"0.442922336","Con_15":"4.305854746","Con_16":"6.649913821","Con_17":"10.33269232","Con_18":"5.504042351","Con_19":"NA","Con_20":"0.054112554","Con_21":"0.513143958","Con_22":"5.532017428","Con_23":"17.9904451","Con_24":"0.688676278","Con_25":"10.278602","Con_26":"1.638398238","Con_27":"14.94502491","Con_28":"28.39521758","Con_29":"NA","Con_30":"55.42281223","Con_31":"11.01257164","Con_32":"5.324628811","Con_33":"10.1469999","Con_34":"5.995720487","Con_35":"5.631944572","Con_36":"2.828071168","Con_37":"5.365837868","Con_38":"1.805682928","Con_39":"4.571172516","Con_40":"104.3063459","Con_41":"NA","Con_42":"78.473633","Con_43":"1.664095698","Con_44":"40.46983667","Con_45":"16.05157799","Con_46":"49.91844224"}],

"Metabolites":[{"Metabolite":"S1P","annotation":"sphingosine-1-phosphate","KEGG_ID":"C06124"}]
}

}