{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000277","ANALYSIS_ID":"AN000442","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"Pouchitis Studies","PROJECT_TYPE":"Bile acid analysis (colon contents/plasma)","PROJECT_SUMMARY":"Using metabolomics to investigate pouchitis","INSTITUTE":"Stanford University","DEPARTMENT":"Gastroenterology and Hepatology","LABORATORY":"Habtezion Lab","LAST_NAME":"Habtezion","FIRST_NAME":"Aida","ADDRESS":"Stanford, CA","EMAIL":"aida.habtezion@stanford.edu","PHONE":"650-736-5555"},

"STUDY":{"STUDY_TITLE":"Pouch metabolome","STUDY_TYPE":"Bile acid analysis (colon contents/plasma)","STUDY_SUMMARY":"The goal of the study was to compare the influence of Ileal pouch-anal (IPAA) surgical treatment on patients with ulcerative colitis (UC) vs those familial adenomatous polyposis (FAP). Stool samples were obtained at the time clinic visit, immediately frozen and stored at -80oC until the assay. There no exclusion criteria.","INSTITUTE":"University of Michigan","DEPARTMENT":"Gastroenterology and Hepatology","LABORATORY":"Habtezion Lab(Stanford University)","LAST_NAME":"Sim","FIRST_NAME":"Davis","ADDRESS":"Stanford, CA","EMAIL":"dsim1@stanford.edu","PHONE":"650-725-6511","NUM_GROUPS":"6","TOTAL_SUBJECTS":"15"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","SPECIES_GROUP":"Human"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"S00015882",
"Factors":{"Condition":"FAP + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015883",
"Factors":{"Condition":"FAP + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015884",
"Factors":{"Condition":"FAP + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015885",
"Factors":{"Condition":"FAP + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015887",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015888",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015890",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015891",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015892",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015893",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015886",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"NO","Taking probiotics":"YES"}
},
{
"Subject ID":"-",
"Sample ID":"S00015889",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"YES","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015895",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"YES","Taking probiotics":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"S00015894",
"Factors":{"Condition":"UC + IPAA","Taking antibiotics":"YES","Taking probiotics":"YES"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"-","SAMPLE_TYPE":"Feces"},

"TREATMENT":{"TREATMENT_SUMMARY":"-"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"-","SAMPLEPREP_PROTOCOL_FILENAME":"Bile-acids-2015-03-11.docx"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"-","COLUMN_NAME":"Waters Acquity BEH C18 (50 x 2.1mm, 1.7um)","METHODS_ID":"AQM041","METHODS_FILENAME":"2014-07-30-Bile_acid-full-BEH-C18-h.m.zip"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"MRC2 (University of Michigan)","ACQUISITION_PARAMETERS_FILE":"2014-07-30-Bile_acid-full-BEH-C18-h.m.zip"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6490 QQQ","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE"},

"MS_METABOLITE_DATA":{
"Units":"nmol/mg dry sample weight",

"Data":[{"Metabolite":"3a_7a_12a-trihydroxycholestanoic acid","S00015882":"0.1620","S00015883":"0.2160","S00015884":"14.4000","S00015885":"4.4220","S00015887":"4.5040","S00015888":"0.2490","S00015890":"0.1230","S00015891":"4.7100","S00015892":"4.6770","S00015893":"0.5220","S00015886":"4.5750","S00015889":"51.9660","S00015895":"24.5450","S00015894":"57.6870"},{"Metabolite":"a-Muricholic acid","S00015882":"","S00015883":"","S00015884":"","S00015885":"","S00015887":"","S00015888":"","S00015890":"","S00015891":"","S00015892":"","S00015893":"","S00015886":"","S00015889":"","S00015895":"","S00015894":""},{"Metabolite":"b-Muricholic acid","S00015882":"0.1560","S00015883":"0.3410","S00015884":"0.5500","S00015885":"0.1690","S00015887":"","S00015888":"0.1610","S00015890":"1.7060","S00015891":"0.2590","S00015892":"0.0550","S00015893":"0.1890","S00015886":"0.3210","S00015889":"0.1100","S00015895":"0.1080","S00015894":"0.0580"},{"Metabolite":"Chenodeoxycholic acid","S00015882":"","S00015883":"687.0080","S00015884":"513.0800","S00015885":"519.1920","S00015887":"1083.4450","S00015888":"921.4300","S00015890":"1090.1810","S00015891":"647.6750","S00015892":"675.1400","S00015893":"658.4180","S00015886":"1316.2760","S00015889":"767.6240","S00015895":"1074.0330","S00015894":"828.3380"},{"Metabolite":"Cholic acid","S00015882":"4.8710","S00015883":"1098.2060","S00015884":"1554.9200","S00015885":"453.6190","S00015887":"929.0780","S00015888":"898.2580","S00015890":"1440.8970","S00015891":"794.1250","S00015892":"563.2430","S00015893":"846.7350","S00015886":"1263.3300","S00015889":"117.6800","S00015895":"882.1740","S00015894":"939.1640"},{"Metabolite":"Deoxycholic acid","S00015882":"82.1460","S00015883":"198.5540","S00015884":"12.1970","S00015885":"142.9680","S00015887":"","S00015888":"","S00015890":"","S00015891":"","S00015892":"","S00015893":"","S00015886":"","S00015889":"","S00015895":"","S00015894":""},{"Metabolite":"Glychocholic acid","S00015882":"1.5640","S00015883":"6.8180","S00015884":"685.3090","S00015885":"684.1840","S00015887":"601.5760","S00015888":"2.3160","S00015890":"4.2930","S00015891":"3.2720","S00015892":"307.2760","S00015893":"132.3350","S00015886":"4.6230","S00015889":"1822.0120","S00015895":"587.2050","S00015894":"42.9390"},{"Metabolite":"Glycochenodeoxycholic acid","S00015882":"2.0490","S00015883":"8.3150","S00015884":"162.5340","S00015885":"406.9800","S00015887":"478.8290","S00015888":"5.6330","S00015890":"7.9030","S00015891":"4.9330","S00015892":"199.9890","S00015893":"103.2610","S00015886":"3.9330","S00015889":"1258.6090","S00015895":"1015.6300","S00015894":"50.0120"},{"Metabolite":"Glycodeoxycholic acid","S00015882":"0.1080","S00015883":"1.2230","S00015884":"","S00015885":"19.9230","S00015887":"","S00015888":"","S00015890":"","S00015891":"","S00015892":"","S00015893":"","S00015886":"","S00015889":"","S00015895":"","S00015894":""},{"Metabolite":"Glycohyocholic acid","S00015882":"","S00015883":"","S00015884":"11.7990","S00015885":"11.4290","S00015887":"28.1420","S00015888":"","S00015890":"3.1550","S00015891":"","S00015892":"10.3870","S00015893":"3.9260","S00015886":"","S00015889":"83.4410","S00015895":"72.9920","S00015894":"48.0220"},{"Metabolite":"Glycohyodeoxycholic acid","S00015882":"","S00015883":"","S00015884":"","S00015885":"","S00015887":"","S00015888":"","S00015890":"","S00015891":"","S00015892":"","S00015893":"","S00015886":"","S00015889":"","S00015895":"","S00015894":""},{"Metabolite":"Glycolithocholic acid","S00015882":"","S00015883":"","S00015884":"","S00015885":"","S00015887":"","S00015888":"","S00015890":"","S00015891":"","S00015892":"","S00015893":"","S00015886":"","S00015889":"","S00015895":"","S00015894":""},{"Metabolite":"Glycoursodeoxycholic acid","S00015882":"0.0810","S00015883":"1.8960","S00015884":"7.6280","S00015885":"45.0500","S00015887":"121.5770","S00015888":"0.0450","S00015890":"0.2600","S00015891":"0.5150","S00015892":"0.6140","S00015893":"7.8160","S00015886":"0.2270","S00015889":"1.8090","S00015895":"2.1970","S00015894":"7.2080"},{"Metabolite":"g-Muricholic acid (hyocholic acid)","S00015882":"0.0250","S00015883":"3.7380","S00015884":"8.5560","S00015885":"0.7740","S00015887":"3.5930","S00015888":"4.8630","S00015890":"3.9490","S00015891":"2.4850","S00015892":"1.0290","S00015893":"6.1250","S00015886":"7.3550","S00015889":"0.3040","S00015895":"1.2750","S00015894":"7.1060"},{"Metabolite":"Hyodeoxycholic acid","S00015882":"0.6910","S00015883":"","S00015884":"","S00015885":"0.3090","S00015887":"0.3470","S00015888":"0.4630","S00015890":"1.3850","S00015891":"","S00015892":"","S00015893":"0.3820","S00015886":"1.0970","S00015889":"0.8090","S00015895":"0.3190","S00015894":"0.3080"},{"Metabolite":"Isolithocholic acid","S00015882":"160.2470","S00015883":"14.3260","S00015884":"3.4130","S00015885":"101.2170","S00015887":"","S00015888":"6.6440","S00015890":"20.5730","S00015891":"14.9650","S00015892":"0.3070","S00015893":"0.6090","S00015886":"5.1570","S00015889":"206.2200","S00015895":"22.2130","S00015894":""},{"Metabolite":"Lithocholic acid","S00015882":"132.6320","S00015883":"52.1950","S00015884":"4.9600","S00015885":"120.5720","S00015887":"0.9380","S00015888":"0.4660","S00015890":"4.2600","S00015891":"7.7870","S00015892":"1.0130","S00015893":"0.4220","S00015886":"2.9070","S00015889":"15.1100","S00015895":"1.6520","S00015894":"1.5580"},{"Metabolite":"Tauro-alpha-muricholic acid","S00015882":"1.3420","S00015883":"6.8610","S00015884":"18.5320","S00015885":"3.3020","S00015887":"17.8000","S00015888":"1.6950","S00015890":"5.1440","S00015891":"147.5310","S00015892":"44.4870","S00015893":"3.4970","S00015886":"3.1530","S00015889":"6.9330","S00015895":"2.2880","S00015894":"1.2300"},{"Metabolite":"Tauro-beta-muricholic acid","S00015882":"5.7020","S00015883":"2.4710","S00015884":"8.5590","S00015885":"5.4480","S00015887":"3.0290","S00015888":"7.7160","S00015890":"8.7800","S00015891":"5.9100","S00015892":"6.9170","S00015893":"5.3830","S00015886":"10.9150","S00015889":"9.2980","S00015895":"7.5680","S00015894":"3.4850"},{"Metabolite":"Taurochenodeoxycholic acid","S00015882":"1.9650","S00015883":"12.3640","S00015884":"760.9480","S00015885":"121.8610","S00015887":"134.2730","S00015888":"4.0130","S00015890":"4.9570","S00015891":"45.4690","S00015892":"365.7310","S00015893":"20.9160","S00015886":"3.0730","S00015889":"879.9540","S00015895":"522.6090","S00015894":"659.5630"},{"Metabolite":"Taurocholic acid","S00015882":"0.5480","S00015883":"15.2250","S00015884":"1346.2530","S00015885":"229.7940","S00015887":"190.4190","S00015888":"0.6380","S00015890":"3.7480","S00015891":"401.7330","S00015892":"462.8770","S00015893":"20.2480","S00015886":"2.9750","S00015889":"1710.9350","S00015895":"795.9280","S00015894":"1036.7850"},{"Metabolite":"Taurodeoxycholic acid","S00015882":"0.0310","S00015883":"2.3470","S00015884":"","S00015885":"3.4880","S00015887":"0.0660","S00015888":"","S00015890":"0.0220","S00015891":"0.0090","S00015892":"0.2320","S00015893":"","S00015886":"0.0270","S00015889":"0.4080","S00015895":"0.4050","S00015894":""},{"Metabolite":"TAUROHYODEOXYCHOLIC ACID","S00015882":"0.0320","S00015883":"5.1810","S00015884":"6.0790","S00015885":"5.5180","S00015887":"9.8880","S00015888":"0.0250","S00015890":"0.1110","S00015891":"6.2810","S00015892":"0.6350","S00015893":"0.5260","S00015886":"0.1500","S00015889":"0.6090","S00015895":"0.2090","S00015894":"2.3360"},{"Metabolite":"Taurolithocolic acid","S00015882":"","S00015883":"1.1460","S00015884":"0.2850","S00015885":"2.4430","S00015887":"3.5810","S00015888":"","S00015890":"0.2490","S00015891":"0.6870","S00015892":"0.3310","S00015893":"","S00015886":"0.1860","S00015889":"1.0350","S00015895":"0.7610","S00015894":"0.2390"},{"Metabolite":"Ursodeoxycholic acid","S00015882":"14.2590","S00015883":"344.2710","S00015884":"257.3200","S00015885":"94.5420","S00015887":"632.2400","S00015888":"21.2540","S00015890":"27.0190","S00015891":"755.4900","S00015892":"23.8710","S00015893":"225.3950","S00015886":"80.2880","S00015889":"1.0790","S00015895":"2.6130","S00015894":"17.2360"},{"Metabolite":"w-Muricholic acid","S00015882":"1.4850","S00015883":"300.8790","S00015884":"817.3350","S00015885":"27.3670","S00015887":"646.0030","S00015888":"2.7710","S00015890":"642.3860","S00015891":"999.1270","S00015892":"754.6500","S00015893":"403.3060","S00015886":"540.7300","S00015889":"0.7900","S00015895":"4.1230","S00015894":"0.9600"}],

"Metabolites":[{"Metabolite":"3a,7a,12a-trihydroxycholestanoic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"122312","inchi_key":"","kegg_id":"C04722","other_id":"THCA","other_id_type":"UM_Target_ID"},{"Metabolite":"a-Muricholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"5283852","inchi_key":"","kegg_id":"C17647","other_id":"aMCA","other_id_type":"UM_Target_ID"},{"Metabolite":"b-Muricholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"5283853","inchi_key":"","kegg_id":"C17726","other_id":"bMCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Chenodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"10133","inchi_key":"","kegg_id":"C02528","other_id":"CDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Cholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"221493","inchi_key":"","kegg_id":"C00695","other_id":"CA","other_id_type":"UM_Target_ID"},{"Metabolite":"Deoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"222528","inchi_key":"","kegg_id":"C04483","other_id":"DCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glychocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"10140","inchi_key":"","kegg_id":"C01921","other_id":"GCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycochenodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"12544","inchi_key":"","kegg_id":"C05466","other_id":"GCDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"18602029","inchi_key":"","kegg_id":"C05464","other_id":"GDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycohyocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"13955647","inchi_key":"","kegg_id":"","other_id":"GHCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycohyodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"114611","inchi_key":"","kegg_id":"","other_id":"GHDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycolithocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"115245","inchi_key":"","kegg_id":"C15557","other_id":"GLCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Glycoursodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"12310288","inchi_key":"","kegg_id":"","other_id":"GUDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"g-Muricholic acid (hyocholic acid)","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"92805","inchi_key":"","kegg_id":"C17649","other_id":"HCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Hyodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"5283820","inchi_key":"","kegg_id":"C15517","other_id":"HDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Isolithocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"164853","inchi_key":"","kegg_id":"C17658","other_id":"iLCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Lithocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"9903","inchi_key":"","kegg_id":"C03990","other_id":"LCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Tauro-alpha-muricholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"168408","inchi_key":"","kegg_id":"","other_id":"TaMCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Tauro-beta-muricholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"21124703","inchi_key":"","kegg_id":"","other_id":"TbMCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Taurochenodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"387316","inchi_key":"","kegg_id":"C05465","other_id":"TCDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Taurocholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"6675","inchi_key":"","kegg_id":"C05122","other_id":"TCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Taurodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"2733768","inchi_key":"","kegg_id":"C05465","other_id":"TDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"TAUROHYODEOXYCHOLIC ACID","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"119046","inchi_key":"","kegg_id":"","other_id":"THDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Taurolithocolic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"439763","inchi_key":"","kegg_id":"C02592","other_id":"TLCA","other_id_type":"UM_Target_ID"},{"Metabolite":"Ursodeoxycholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"31401","inchi_key":"","kegg_id":"C07880","other_id":"UDCA","other_id_type":"UM_Target_ID"},{"Metabolite":"w-Muricholic acid","moverz_quant":"","ri":"","ri_type":"","pubchem_id":"5283851","inchi_key":"","kegg_id":"C17727","other_id":"wMCA","other_id_type":"UM_Target_ID"}]
}

}