{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003014","ANALYSIS_ID":"AN004947","VERSION":"1","CREATED_ON":"December 18, 2023, 10:18 am"},

"PROJECT":{"PROJECT_TITLE":"NMR- and MS-based omics reveal characteristic metabolome atlas and optimize biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma","PROJECT_SUMMARY":"Metabolic changes precede malignant histology. However, it remains unclear whether detectable characteristic metabolome exists in esophageal squamous cell carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- and one-week post-operative sera and urines from 560 participants across three hospitals, with machine learning, logistic regression and WGCNA. Aberrations in ''alanine, aspartate and glutamate metabolism'' proved to be prevalent throughout the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic signatures that were consistently identified by NMR and MS in both discovery and validation sets. NMR-based simplified panels of any five serum or urine metabolites outperformed clinical serological tumor markers (AUC = 0.984 and 0.930, respectively), and were effective in distinguishing early-stage ESCC in test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, NMR-based biofluid screening can reveal characteristic metabolic events of ESCC and be feasible for early detection (ChiCTR2300073613).","INSTITUTE":"Radiology Department, Second Affiliated Hospital, Shantou University Medical College","LAST_NAME":"Lin","FIRST_NAME":"Yan","ADDRESS":"No. 69, Dongxia North Road, Shantou, Guangdong, China, 515041, China","EMAIL":"994809889@qq.com","PHONE":"+86 18823992148"},

"STUDY":{"STUDY_TITLE":"NMR- and MS-based omics reveal characteristic metabolome atlas and optimize biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma (part-Ⅲ)","STUDY_SUMMARY":"Metabolic changes precede malignant histology. However, it remains unclear whether detectable characteristic metabolome exists in esophageal squamous cell carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- and one-week post-operative sera and urines from 560 participants across three hospitals, with machine learning, logistic regression and WGCNA. Aberrations in ''alanine, aspartate and glutamate metabolism'' proved to be prevalent throughout the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic signatures that were consistently identified by NMR and MS in both discovery and validation sets. NMR-based simplified panels of any five serum or urine metabolites outperformed clinical serological tumor markers (AUC = 0.984 and 0.930, respectively), and were effective in distinguishing early-stage ESCC in test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, NMR-based biofluid screening can reveal characteristic metabolic events of ESCC and be feasible for early detection (ChiCTR2300073613).","INSTITUTE":"Radiology Department, Second Affiliated Hospital, Shantou University Medical College","LAST_NAME":"Lin","FIRST_NAME":"Yan","ADDRESS":"No. 69, Dongxia North Road, Shantou, Guangdong, China, Shantou, Guangdong, China, 515041, China","EMAIL":"994809889@qq.com","PHONE":"+86 18823992148"},

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{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#100",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.100.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#101",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.101.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#102",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.102.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#103",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.103.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#104",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.104.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#105",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.105.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#106",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.106.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#107",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.107.fid"}
},
{
"Subject ID":"-",
"Sample ID":"EC Urine-20220608.1.fid#108",
"Factors":{"stage":"Post-operation Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_ESCC Urine.108.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.14.fid#121",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.14.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.31.fid#122",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.31.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.32.fid#123",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.32.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.33.fid#124",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.33.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.34.fid#125",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.34.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.35.fid#126",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.35.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.36.fid#127",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.36.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.37.fid#128",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.37.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.38.fid#129",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.38.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.39.fid#130",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.39.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.40.fid#131",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.40.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.41.fid#132",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.41.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.42.fid#133",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.42.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.43.fid#134",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.43.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.44.fid#135",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.44.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.45.fid#136",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.45.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.46.fid#137",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.46.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.47.fid#138",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.47.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.48.fid#139",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.48.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.49.fid#140",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.49.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.50.fid#141",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.50.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.51.fid#142",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.51.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.52.fid#143",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.52.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.53.fid#144",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.53.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.54.fid#145",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.54.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.55.fid#146",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.55.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.56.fid#147",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.56.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.57.fid#148",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.57.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.58.fid#149",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.58.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.59.fid#150",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.59.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.60.fid#151",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.60.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.61.fid#152",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.61.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.64.fid#153",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.64.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.65.fid#154",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.65.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.66.fid#155",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.66.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.67.fid#156",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.67.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.68.fid#157",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.68.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.69.fid#158",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.69.fid"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-Control.70.fid#159",
"Factors":{"stage":"HC Urine"},
"Additional sample data":{"RAW_FILE_NAME":"Raw_HC Urine.70.fid"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Urine samples: Patients were instructed on morning midstream urine collection. After mild centrifugation, the urine was aliquoted into storage tubes, promptly frozen in liquid nitrogen, and stored at −80°C until analysis.","COLLECTION_PROTOCOL_FILENAME":"NMR_Urine collection_uploaded.pdf","SAMPLE_TYPE":"Urine"},

"TREATMENT":{"TREATMENT_SUMMARY":"None"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Urine preparation: A total of 500 μL of urine was mixed with 50 μL of PBS/D2O buffer (pH 7.4, 1.5 M, containing 0.05% TSP) using vortexing to ensure thorough mixing. The mixture was then centrifuged at 10,000 rpm for 10 min at 4°C. After centrifugation, 500 μL of the supernatant was transferred into a 5 mm NMR tube for further analysis.","SAMPLEPREP_PROTOCOL_FILENAME":"Urine_preparation_uploaded.pdf"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR"},

"NM":{"INSTRUMENT_NAME":"600 MHz Bruker Avance III","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","SPECTROMETER_FREQUENCY":"600 MHz","NMR_SOLVENT":"H2O+D2O","NMR_RESULTS_FILE":"ST003014_AN004947_Results.txt UNITS:gauss"}

}