{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002235","ANALYSIS_ID":"AN003645","VERSION":"1","CREATED_ON":"02-08-2024"},

"PROJECT":{"PROJECT_TITLE":"Application of Artificial Intelligence to Plasma Metabolomics Profiles to Predict Response to Neoadjuvant Chemotherapy in Triple-Negative Breast Cancer","PROJECT_SUMMARY":"Summary: There is a need for biomarkers predictive of response to neoadjuvant chemotherapy (NACT) in triple-negative breast cancer (TNBC). We previously obtained evidence that a polyamine signature in the blood is associated with TNBC development and progression. In this study, we evaluated whether plasma polyamines and other metabolites may identify TNBC patients who are unlikely to respond to NACT. Pre-treatment plasma levels of acetylated polyamines were elevated in TNBC patients that had moderate to extensive tumor burden (RCB-II/III) following NACT compared to those that achieved a complete pathological response (pCR/RCB-0) or had minimal residual disease (RCB-I). We further applied artificial intelligence to comprehensive metabolic profiles to identify additional metabolites associated with treatment response. A deep learning model (DLM) consisting of two polyamines as well as nine additional metabolites was developed for improved prediction of RCB-II/III. The DLM has potential clinical value for identifying TNBC patients who are unlikely to respond to NACT and who may benefit from other treatment modalities.","INSTITUTE":"University of Texas MD Anderson Cancer Center","LAST_NAME":"Cai","FIRST_NAME":"Yining","ADDRESS":"6767 Bertner Avenue, Houston, TX, 77030","EMAIL":"ycai4@mdanderson.org","PHONE":"713-563-3096","DOI":"http://dx.doi.org/10.21228/M8HX4C"},

"STUDY":{"STUDY_TITLE":"Application of Artificial Intelligence to Plasma Metabolomics Profiles to Predict Response to Neoadjuvant Chemotherapy in Triple-Negative Breast Cancer","STUDY_SUMMARY":"Summary: There is a need for biomarkers predictive of response to neoadjuvant chemotherapy (NACT) in triple-negative breast cancer (TNBC). We previously obtained evidence that a polyamine signature in the blood is associated with TNBC development and progression. In this study, we evaluated whether plasma polyamines and other metabolites may identify TNBC patients who are unlikely to respond to NACT. Pre-treatment plasma levels of acetylated polyamines were elevated in TNBC patients that had moderate to extensive tumor burden (RCB-II/III) following NACT compared to those that achieved a complete pathological response (pCR/RCB-0) or had minimal residual disease (RCB-I). We further applied artificial intelligence to comprehensive metabolic profiles to identify additional metabolites associated with treatment response. A deep learning model (DLM) consisting of two polyamines as well as nine additional metabolites was developed for improved prediction of RCB-II/III. The DLM has potential clinical value for identifying TNBC patients who are unlikely to respond to NACT and who may benefit from other treatment modalities.","INSTITUTE":"University of Texas MD Anderson Cancer Center","LAST_NAME":"Cai","FIRST_NAME":"Yining","ADDRESS":"6767 Bertner Avenue, Houston, Texas, 77030","EMAIL":"ycai4@mdanderson.org","PHONE":"713-563-3096","SUBMIT_DATE":"2022-05-26"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"50 +/-11","GENDER":"Female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1186336",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_007_1186336.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1189620",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_005_1189620.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1189743",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_030_1189743.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1190029",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_049_1190029.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1191460",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_015_1191460.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1192956",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_016_1192956.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1194855",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_009_1194855.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1194858",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_023_1194858.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1197283",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_043_1197283.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1198412",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_004_1198412.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1199905",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_047_1199905.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1201708",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_024_1201708.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1204735",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_034_1204735.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1205171",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_012_1205171.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1206621",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_058_1206621.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1223685",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_097_1223685.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1223999",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_117_1223999.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1225423",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_013_1225423.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1226981",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_077_1226981.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1227136",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_153_1227136.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1232134",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_013_1232134.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1236612",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_057_1236612.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1244002",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_059_1244002.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1244941",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_023_1244941.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1247273",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_017_1247273.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1248881",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_175_1248881.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1251794",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_173_1251794.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1252247",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_043_1252247.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1256541",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_097_1256541.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1256961",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_117_1256961.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1257232",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_149_1257232.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1259011",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_093_1259011.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1205718",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_233_1205718.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1226561",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_009_1226561.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1233887",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_141_1233887.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1235250",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_193_1235250.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1270702",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_139_1270702.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1271325",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_121_1271325.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1277158",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_201_1277158.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1282931",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_021_1282931.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1283937",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_011_1283937.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1286838",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_173_1286838.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1292677",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_225_1292677.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1295553",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_077_1295553.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1296089",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_089_1296089.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1297780",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_239_1297780.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1300096",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_043_1300096.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1301510",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_007_1301510.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1306321",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_191_1306321.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1308931",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_157_1308931.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1310613",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_133_1310613.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1311163",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_061_1311163.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1313162",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_237_1313162.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1315485",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_085_1315485.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1316186",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_115_1316186.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1317064",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_041_1317064.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1318261",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_163_1318261.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1318823",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_223_1318823.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1319248",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_177_1319248.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1319868",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_105_1319868.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1320107",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_179_1320107.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1320905",
"Factors":{"Factor":"Group 1"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_073_1320905.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1186655",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_036_1186655.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1205402",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_042_1205402.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1208534",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_033_1208534.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1208538",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_052_1208538.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1214978",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_019_1214978.raw","Assay":"PHA"}
},
{
"Subject ID":"PL076",
"Sample ID":"PL076R1_1216364",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL076R1_B1_021_1216364.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1206035",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_053_1206035.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1226712",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_067_1226712.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1228807",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_025_1228807.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1229043",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_009_1229043.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1234137",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_079_1234137.raw","Assay":"PHA"}
},
{
"Subject ID":"PL094",
"Sample ID":"PL094_1236361",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL094_B1_045_1236361.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1215709",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_011_1215709.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1218367",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_145_1218367.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1224847",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_079_1224847.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1226721",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_049_1226721.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1239706",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_143_1239706.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1244768",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_055_1244768.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1252243",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_101_1252243.raw","Assay":"PHA"}
},
{
"Subject ID":"PL127",
"Sample ID":"PL127_1258803",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL127_B1_129_1258803.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1276745",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_069_1276745.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1284366",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_065_1284366.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1299198",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_005_1299198.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1312729",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_059_1312729.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1314974",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_103_1314974.raw","Assay":"PHA"}
},
{
"Subject ID":"PL244",
"Sample ID":"PL244_1318419",
"Factors":{"Factor":"Group 2"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL244_B1_049_1318419.raw","Assay":"PHA"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"EDTA plasma from cancer-free women (n = 167) were obtained from the MD Anderson Cancer Center (MDACC) Longitudinal High-Risk Cohort initiated September 1st, 2011, for the prospective follow-up of cancer-free highrisk women seen in the MDACC Cancer Prevention Center (IRB protocol LAB07-0086).","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"The specimen set consisted of pre-treatment EDTA plasma from 88 patients who received standard-of-care NACT; 62 of the 88 patients had a second plasma sample available after four cycles of AC."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Plasma metabolites were extracted from pre-aliquoted biospecimens (15µL) with 45µL of LCMS grade methanol (ThermoFisher) in a 96-well microplate (Eppendorf). Plates were heat sealed, vortexed for 5 min at 750 rpm, and centrifuged at 2000 × g for 10 minutes at room temperature. The supernatant (30µL) was transferred to a 96-well plate, leaving behind the precipitated protein. The supernatant was further diluted with 60µL of 100mM ammonium formate, pH3 (Fisher Scientific). For Hydrophilic Interaction Liquid Chromatography (HILIC) positive ion analysis, 15µL of the supernatant and ammonium formate mix were diluted with 195µL of 1:3:8:144 water (GenPure ultrapure water system, Thermofisher): LCMS grade methanol (ThermoFisher): 100mM ammonium formate, pH3 (Fisher Scientific): LCMS grade acetonitrile (ThermoFisher). For C18 analysis, 15µL of the supernatant and ammonium formate mix were diluted with 90µL water (GenPure ultrapure water system, ThermoFisher) for positive ion mode. Each sample solution was transferred to 384-well microplate (Eppendorf) for LCMS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Instrument: XEVO-G2XSQTOF Untargeted metabolomics analysis was conducted on Waters Acquity™ UPLC system with 2D column regeneration configuration (I-class and H-class) coupled to a Xevo G2-XS quadrupole time-of-flight (qTOF) mass spectrometer as previously described.11,13-15 Chromatographic separation was performed using HILIC (Acquity™ UPLC BEH amide, 100 Å, 1.7 µm 2.1× 100mm, Waters Corporation, Milford, U.S.A) and C18 (Acquity™ UPLC HSS T3, 100 Å, 1.8 µm, 2.1×100mm, Water Corporation, Milford, U.S.A) columns at 45°C. Quaternary solvent system mobile phases were (A) 0.1% formic acid in water, (B) 0.1% formic acid in acetonitrile and (D) 100mM ammonium formate, pH 3. Samples were separated on the HILIC using the following gradient profile at 0.4 mL/min flow rate: (95% B, 5% D) linear change to (70% A, 25% B and 5% D) over 5 min; 100% A for 1 min; and 100% A for 1 min. For C18 separation, the chromatography gradient was as follows at 0.4 mL/min flow rate: 100% A with a linear change to (5% A, 95% B) over 5 min; (95% B, 5% D) for 1 min; and 1 min at (95% B, 5% D). A binary pump was used for column regeneration and equilibration. The solvent system mobile phases were (A1) 100mM ammonium formate, pH 3, (A2) 0.1% formic in 2-propanol and (B1) 0.1% formic acid in acetonitrile. The HILIC column was stripped using 90% A2 for 5 min at 0.25 mL/min flow rate, followed by a 2 min equilibration using 100% B1 at 0.3mL/min flow rate. Reverse phase C18 column regeneration was performed using 95% A1, 5% B1 for 2 min followed by column equilibration using 5% A1, 95% B1 for 5 min at 0.4mL/min flow rate.","INSTRUMENT_NAME":"Waters XEVO-G2XSQTOF","COLUMN_NAME":"C18","COLUMN_TEMPERATURE":"45","FLOW_GRADIENT":"100% A with a linear change to (5% A, 95% B) over 5 min; (95% B, 5% D) for 1 min; and 1 min at (95% B, 5% D)","FLOW_RATE":"0.4 mL/min","SOLVENT_A":"100% water; 0.1% formic acid(A), 100% acetonitrile; 0.1% formic acid(B), 100 mM ammonium formate, pH 3(D)","CHROMATOGRAPHY_TYPE":"Reversed phase"},

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

"MS":{"INSTRUMENT_NAME":"Waters Xevo-G2-XS","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","MS_COMMENTS":"Data were processed using Progenesis QI (Non-linear, Waters). Peak picking and retention time alignment of LC-MS and MSe data were performed using Progenesis QI software (Non-linear, Waters)","ION_MODE":"POSITIVE"},

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

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