{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002949","ANALYSIS_ID":"AN004837","VERSION":"1","CREATED_ON":"October 30, 2023, 2:17 pm"},

"PROJECT":{"PROJECT_TITLE":"Serum metabolomics reveals metabolic profile and potential biomarkers of ankylosing spondylitis","PROJECT_SUMMARY":"Ankylosing spondylitis (AS) is a chronic systemic inflammatory disease that significantly impairs physical function, quality of life, and work ability in young individuals. Nonetheless, the identification of early radiographic changes in AS is frequently delayed, and the diagnostic efficacy of biomarkers remains moderately effective, with unsatisfactory sensitivity and specificity. Hence, it is imperative to identify biomarkers that can facilitate early diagnosis, prognosis, and monitoring of AS. A total of 67 AS patients and 67 healthy controls were recruited to procure plasma samples for the purpose of screening potential biomarkers of AS via untargeted combined with targeted metabolomics approach utlizing UHPLC-QTOF-MS/MS and UHPLC-QQQ-MS/MS. Multivariate pattern recognition and univariate statistical analysis were employed to compare and elucidate the differential metabolites. The results indicated a notable divergence between the two groups, and a total of 170 different metabolites associated with the primary 6 metabolic pathways exhibiting a correlation with AS. Among those, 26 metabolites exhibited high sensitivity and specificity with area under curve (AUC) value were greater than 0.8. Subsequent targeted quantitative analysis discovered 3 metabolites, namely 3-amino-2-piperidone, hypoxanthine and octadecylamine, exhibiting excellent distinguishing ability based on the results of ROC curve and Random Forest model, thus qualifying as potential biomarkers for AS. Summarily, our non-targeted and targeted metabolomics investigations provide new insights into the metabolic profile and potential biomarker candidates of AS. These findings may provide additional diagnostic options for AS and enhance the understanding of the underlying pathophysiology of the condition.","INSTITUTE":"Ningxia Medical University","LAST_NAME":"Ma","FIRST_NAME":"Xueqin","ADDRESS":"1160 Shenli Street, Yinchuan, Ningxia, 750004, China","EMAIL":"maxueqin217@126.com","PHONE":"+86 0951688069"},

"STUDY":{"STUDY_TITLE":"Serum metabolomics reveals metabolic profile and potential biomarkers of ankylosing spondylitis","STUDY_SUMMARY":"Ankylosing spondylitis (AS) is a chronic systemic inflammatory disease that significantly impairs physical function, quality of life, and work ability in young individuals. Nonetheless, the identification of early radiographic changes in AS is frequently delayed, and the diagnostic efficacy of biomarkers remains moderately effective, with unsatisfactory sensitivity and specificity. Hence, it is imperative to identify biomarkers that can facilitate early diagnosis, prognosis, and monitoring of AS. A total of 67 AS patients and 67 healthy controls were recruited to procure plasma samples for the purpose of screening potential biomarkers of AS via untargeted combined with targeted metabolomics approach utlizing UHPLC-QTOF-MS/MS and UHPLC-QQQ-MS/MS. Multivariate pattern recognition and univariate statistical analysis were employed to compare and elucidate the differential metabolites. The results indicated a notable divergence between the two groups, and a total of 170 different metabolites associated with the primary 6 metabolic pathways exhibiting a correlation with AS. Among those, 26 metabolites exhibited high sensitivity and specificity with area under curve (AUC) value were greater than 0.8. Subsequent targeted quantitative analysis discovered 3 metabolites, namely 3-amino-2-piperidone, hypoxanthine and octadecylamine, exhibiting excellent distinguishing ability based on the results of ROC curve and Random Forest model, thus qualifying as potential biomarkers for AS. Summarily, our non-targeted and targeted metabolomics investigations provide new insights into the metabolic profile and potential biomarker candidates of AS. These findings may provide additional diagnostic options for AS and enhance the understanding of the underlying pathophysiology of the condition.","INSTITUTE":"Ningxia Medical University","LAST_NAME":"Ma","FIRST_NAME":"Xueqin","ADDRESS":"1160 Shenli Street, Yinchuan, Ningxia, 750004, China","EMAIL":"maxueqin217@126.com","PHONE":"+86 0951688069"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"pos-AS1",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS2",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS3",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS4",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS5",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS6",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS7",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS8",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS9",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS10",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS11",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS12",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS13",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS14",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS15",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS16",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS17",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS18",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS19",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS20",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS21",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS22",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS23",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS24",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS25",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS25.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS26",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS27",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS28",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS29",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS29.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS30",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS30.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS31",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS31.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS32",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS32.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS33",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS33.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS34",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS35",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS36",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS36.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS37",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS37.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS38",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS38.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS39",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS39.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS40",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS40.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS41",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS41.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS42",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS42.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS43",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS43.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS44",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS44.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS45",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS45.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS46",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS46.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS47",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS47.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS48",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS48.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS49",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS49.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS50",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS50.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS51",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS51.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS52",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS52.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS53",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS53.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS54",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS54.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS55",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS55.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS56",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS56.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS57",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS57.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS58",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS58.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS59",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS59.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS60",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS60.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS61",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS61.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS62",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS62.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS63",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS63.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS64",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS64.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS65",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS65.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS66",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS66.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-AS67",
"Factors":{"Treatment":"Ankylosing Spondylitis"},
"Additional sample data":{"RAW_FILE_NAME":"pos-AS67.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC1",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC2",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC3",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC4",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC5",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC6",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC7",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC8",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC9",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC10",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC11",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC12",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC13",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC14",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC15",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC16",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC17",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC18",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC19",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC20",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC21",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC22",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC23",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC24",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC25",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC25.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC26",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC27",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC28",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC29",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC29.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC30",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC30.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC31",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC31.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC32",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC32.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC33",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC33.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC34",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC35",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC36",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC36.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC37",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC37.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC38",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC38.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC39",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC39.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC40",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC40.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC41",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC41.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC42",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC42.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC43",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC43.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC44",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC44.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC45",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC45.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC46",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC46.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC47",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC47.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC48",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC48.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC49",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC49.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC50",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"pos-HC50.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"pos-HC51",
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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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{
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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":"-",
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{
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{
"Subject ID":"-",
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{
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"neg-HC48",
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{
"Subject ID":"-",
"Sample ID":"neg-HC49",
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{
"Subject ID":"-",
"Sample ID":"neg-HC50",
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{
"Subject ID":"-",
"Sample ID":"neg-HC51",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC51.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC52",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC52.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC53",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC53.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC54",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC54.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC55",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC55.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC56",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC56.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC57",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC57.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC58",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC58.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC59",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC59.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC60",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC60.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC61",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC61.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC62",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC62.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC63",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC63.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC64",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC64.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC65",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC65.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC66",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC66.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"neg-HC67",
"Factors":{"Treatment":"healthy control"},
"Additional sample data":{"RAW_FILE_NAME":"neg-HC67.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Informed consent was obtained from all subjects in this study, and all experiments were performed following the approved guidelines. 67 plasma samples were collected from individuals diagnosed with ankylosing spondylitis (AS), while 67 healthy subjects (HC) provided corresponding control samples. All samples were obtained from General Hospital of Ningxia Medical University.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"Without treatment, serum from disease group and healthy control group were taken respectively."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"A volume of 50 μl of each sample was transferred to an EP tube, followed by the addition of 200 μl of extract solution (acetonitrile: methanol = 1:1, containing internal standard mixture). Then, the samples were vortexed for 30 s, sonicated for 10 min in an ice-water bath, and incubated for 1 h at -40 ℃ to precipitate proteins. Subsequently, the sample was centrifuged at 12000 rpm for 15 min at 4 ℃, and the resulting supernatant was transferred to a fresh glass vial for analysis. Quality control (QC) sample was prepared by mixing equal aliquots of the supernatants from all of the samples."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290 Infinity II","COLUMN_NAME":"Waters XBridge BEH C18 (100 x 2.1mm,3.5um)","SOLVENT_A":"0.1% formic acid","SOLVENT_B":"acetonitrile","FLOW_GRADIENT":"The gradient elution set as follows: 90-50% A from 0 to 1 min, 50-20% A from 1 to 2 min,20-2% A from 2 to 7 min, 2% A from 7 to 9 min, 2-20% A from 9 to 11 min, 20-50% A from 11 to 12 min, and 50-90% A from 12 to 13 min.","FLOW_RATE":"0.2 ml/min","COLUMN_TEMPERATURE":"30℃"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6545 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"he LC-MS/MS raw data (.d) were initially transformed into mzXML format using ProteoWizard. Subsequently, an in-house program was employed, which was developed utilizing the R package with XCMS, for peak detection, extraction, alignment, and integration. Thirdly, metabolite annotation was performed using an in-house MS2 database (Biotree DB) with a cutoff of 0.3. To facilitate data analysis, a series of preparations and data management were conducted based on raw peaks, encompassing the following steps: (1) elimination of noise by filtering a single peak to remove noise; (2) retention of solely the peak area data with a single group of null values less than 50% or all groups of null values less than 50% by filtering a single peak; (3) utilization of the numerical simulation method to imitate the missing values in the original data and fill them in with one-half of the minimum value; (4) normalization of the peak area by the standard."},

"MS_METABOLITE_DATA":{
"Units":"ppm",

"Data":[{"Metabolite":"Arachidonic acid","neg-AS1":"23.37916221","neg-AS2":"4.940545107","neg-AS3":"16.98420501","neg-AS4":"31.1480933","neg-AS5":"48.94823292","neg-AS6":"24.21847383","neg-AS7":"30.31655791","neg-AS8":"30.98608679","neg-AS9":"9.002811658","neg-AS10":"30.63011044","neg-AS11":"23.00928158","neg-AS12":"47.00417882","neg-AS13":"40.23799981","neg-AS14":"32.48856411","neg-AS15":"21.14035758","neg-AS16":"21.69762419","neg-AS17":"28.02868861","neg-AS18":"21.17245933","neg-AS19":"43.57909622","neg-AS20":"36.63813817","neg-AS21":"55.27237551","neg-AS22":"17.25092114","neg-AS23":"45.01763275","neg-AS24":"17.64774912","neg-AS25":"56.29950359","neg-AS26":"40.5315524","neg-AS27":"48.51750158","neg-AS28":"48.96387575","neg-AS29":"74.90487408","neg-AS30":"42.26707392","neg-AS31":"19.09978747","neg-AS32":"32.6713486","neg-AS33":"21.4509601","neg-AS34":"52.52375721","neg-AS35":"29.39892256","neg-AS36":"25.95869871","neg-AS37":"58.77394481","neg-AS38":"48.41113285","neg-AS39":"31.64387206","neg-AS40":"31.32198792","neg-AS41":"18.2960595","neg-AS42":"52.75542394","neg-AS43":"30.06444611","neg-AS44":"20.78516425","neg-AS45":"10.84430617","neg-AS46":"51.33576768","neg-AS47":"49.67173858","neg-AS48":"56.74067482","neg-AS49":"45.18342982","neg-AS50":"37.61153633","neg-AS51":"33.19637078","neg-AS52":"87.78699279","neg-AS53":"32.50461022","neg-AS54":"24.27585704","neg-AS55":"37.49982986","neg-AS56":"32.71078546","neg-AS57":"34.62072196","neg-AS58":"30.36538241","neg-AS59":"32.73346785","neg-AS60":"54.5513421","neg-AS61":"38.91960984","neg-AS62":"42.62176089","neg-AS63":"30.67938125","neg-AS64":"26.69836664","neg-AS65":"20.52228012","neg-AS66":"34.10209657","neg-AS67":"30.26523388","neg-HC1":"121.1774412","neg-HC2":"53.14001039","neg-HC3":"50.66707671","neg-HC4":"22.15967404","neg-HC5":"31.59916794","neg-HC6":"65.97782222","neg-HC7":"60.71194249","neg-HC8":"76.06429185","neg-HC9":"86.48560119","neg-HC10":"52.42852237","neg-HC11":"28.4136507","neg-HC12":"50.07028362","neg-HC13":"46.30175523","neg-HC14":"45.66161183","neg-HC15":"37.74010093","neg-HC16":"55.11858848","neg-HC17":"30.71533949","neg-HC18":"60.04502388","neg-HC19":"53.941945","neg-HC20":"66.97598414","neg-HC21":"88.36188493","neg-HC22":"36.4254768","neg-HC23":"15.12995126","neg-HC24":"32.21664596","neg-HC25":"42.58583492","neg-HC26":"42.59885125","neg-HC27":"48.9643461","neg-HC28":"43.14033221","neg-HC29":"64.0965832","neg-HC30":"60.64787063","neg-HC31":"79.28924083","neg-HC32":"59.979705","neg-HC33":"90.51345322","neg-HC34":"49.99705616","neg-HC35":"52.20436352","neg-HC36":"24.50241723","neg-HC37":"150.0183952","neg-HC38":"73.68062571","neg-HC39":"60.08235738","neg-HC40":"80.01673591","neg-HC41":"86.41977406","neg-HC42":"107.9250886","neg-HC43":"43.78608639","neg-HC44":"70.68256026","neg-HC45":"8.278364287","neg-HC46":"43.3196334","neg-HC47":"83.96029119","neg-HC48":"51.74340569","neg-HC49":"127.067295","neg-HC50":"67.57112136","neg-HC51":"56.66439779","neg-HC52":"117.7206156","neg-HC53":"75.60136222","neg-HC54":"67.29083187","neg-HC55":"52.85772131","neg-HC56":"106.1629071","neg-HC57":"75.22816906","neg-HC58":"35.0009347","neg-HC59":"72.59559648","neg-HC60":"55.45256719","neg-HC61":"50.5595344","neg-HC62":"82.81421517","neg-HC63":"75.82452593","neg-HC64":"91.14610663","neg-HC65":"40.29433754","neg-HC66":"47.53053798","neg-HC67":"49.94452176"},{"Metabolite":"Threonic 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}

}