{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001498","ANALYSIS_ID":"AN002481","VERSION":"1","CREATED_ON":"October 5, 2020, 9:56 am"},

"PROJECT":{"PROJECT_TITLE":"A multiplexed quantitativeanalysis of five sulfonates in the intestinal microbiome","PROJECT_SUMMARY":"Our aim was to develop a method to quantify five of the sulfonates in the intestine and apply it in a simplified human microbiome model. These were taurine, its metabolic precursor cysteate and one of its degradation products isethionate, as well as sulfoquinovose and one of its most relevant degradation products 2,3-dihydroxy-1-propanesulfonate.","INSTITUTE":"Helmholtz Centre for Environmental Research - UFZ","LAST_NAME":"Haange","FIRST_NAME":"Sven","ADDRESS":"Permoserstrasse 1, Leipzig, Saxony, 04318, Germany","EMAIL":"sven.haange@ufz.de","PHONE":"0049 341 2351099"},

"STUDY":{"STUDY_TITLE":"Interday validation of of developed quantatation method","STUDY_SUMMARY":"To validate this method , we spiked either taurine or sulfoquinovose into fecal supernatents and determined interday accuracy and precission of method","INSTITUTE":"Helmholtz Centre for Environmental Research - UFZ","LAST_NAME":"Haange","FIRST_NAME":"Sven","ADDRESS":"Permoserstrasse 1, Leipzig, Saxony, 04318, Germany","EMAIL":"sven.haange@ufz.de","PHONE":"0049 341 2351099"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Fecal Bacteria"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Spike_00025_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"68","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"69","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"70","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"71","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"72","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"73","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"74","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"75","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"76","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"77","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"78","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"79","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"80","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"81","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"82","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_1",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"83","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"96","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"97","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"98","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"99","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"100","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"101","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"102","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"103","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"104","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"105","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"106","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"107","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"108","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"109","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"110","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_2",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"111","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"124","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"125","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"126","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"127","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"128","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"129","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"130","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"131","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"132","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"133","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"134","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"135","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"136","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"137","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"138","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_3",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"139","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"152","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"153","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"154","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"155","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"156","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"157","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"158","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"159","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"160","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"161","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"162","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"163","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"164","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"165","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"166","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_4",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"167","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"180","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"181","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"182","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"183","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"184","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"185","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"186","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"187","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"188","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"189","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"190","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"191","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"192","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"193","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"194","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_5",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"195","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"208","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"209","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"210","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"211","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"212","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"213","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"214","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"215","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"216","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"217","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"218","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"219","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"220","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"221","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"222","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_6",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"223","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00025_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.025"},
"Additional sample data":{"Sample_ID":"236","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0005_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.5"},
"Additional sample data":{"Sample_ID":"237","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_00075_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"0.75"},
"Additional sample data":{"Sample_ID":"238","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_001_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1"},
"Additional sample data":{"Sample_ID":"239","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_0015_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"1.5"},
"Additional sample data":{"Sample_ID":"240","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_002_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"2"},
"Additional sample data":{"Sample_ID":"241","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_003_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"3"},
"Additional sample data":{"Sample_ID":"242","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_006_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"6"},
"Additional sample data":{"Sample_ID":"243","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_010_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"10"},
"Additional sample data":{"Sample_ID":"244","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_020_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"20"},
"Additional sample data":{"Sample_ID":"245","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_050_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"50"},
"Additional sample data":{"Sample_ID":"246","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_100_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"100"},
"Additional sample data":{"Sample_ID":"247","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_200_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"200"},
"Additional sample data":{"Sample_ID":"248","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_300_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"300"},
"Additional sample data":{"Sample_ID":"249","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_450_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"450"},
"Additional sample data":{"Sample_ID":"250","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
},
{
"Subject ID":"-",
"Sample ID":"Spike_600_7",
"Factors":{"Sulfonate after Dilution (ng/mL)":"600"},
"Additional sample data":{"Sample_ID":"251","RAW_FILE_NAME":"20200914_Validation-Inter-day-accuracy_and_precision.wiff"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"One g of the human fecal sample was homogenized in anoxic phosphate-buffered saline (PBS, pH 7.0, Table 4) by vortexing with glass beads (c. 3 mm; Roth, Germany) to yield a 10% fecal suspension. The fecal suspension was further diluted to 1% in a Hungate tube containing anoxic PBS supplemented with 3.18 mM of sterile filtered Ti(III) nitrilotriacetate (Sigma-Aldrich, Germany) as reductant. Subsequently, fecal slurry aliquotes were centrifuged (14.000 x g, 4°C, 5 min) and the supernatant frozen until further processing.","SAMPLE_TYPE":"Feces"},

"TREATMENT":{"TREATMENT_SUMMARY":"Fecal slurries were s spiked with cysteate, sulfoquinovose (SQ), 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate ."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fecal supernatants were serially diluted using 50% acetonitrile and 0.1% formic acid in water to obtain final dilution of 1:10,000. 500 µl of each sample were placed in glass vials (Wicom, Heppenheim, Germany) and stored at - 80 °C until LC-MS/MS analysis.For the analysis of sulfonates by LC-MS/MS-MRM, aliquots of 250 µl for each sample were centrifuged (14 000 x g, 4 °C, 5 min) and 50 µl of the supernatant stored at – 20 °C until further processing. Samples were thawed, centrifuged at 18 000 x g at RT for 2 min and the supernatant was diluted 1:10 000 in 50% aqueous acetonitrile. Subsequently, 500 µl of each sample were placed in glass vials (Wicom, Heppenheim, Germany) and stored at - 80 °C until LC-MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Dionex 3000 HPLC (Dionex,Sunnyvale, USA)","COLUMN_NAME":"BEH amide (2.1 x 100 mm, 1.7 µm)","CHROMATOGRAPHY_COMMENTS":"BEH amide column, 2.1 x 100 mm, 1.7 µm, Waters, Milford, USA"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"As softwar used Analyst 1.6.2 (Sciex)"},

"MS_METABOLITE_DATA":{
"Units":"mM",

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"Metabolites":[{"Metabolite":"SQ","Name":"Sulfoquinovose"},{"Metabolite":"DHPS","Name":"2,3-Dihydroxy-1-propanesulfonate"},{"Metabolite":"Taurine","Name":"Taurine"},{"Metabolite":"Isethionate","Name":"Isethionate"},{"Metabolite":"Cysteate","Name":"Cysteat"}]
}

}