{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001527","ANALYSIS_ID":"AN002548","VERSION":"1","CREATED_ON":"November 13, 2020, 10:00 am"},

"PROJECT":{"PROJECT_TITLE":"Lung cancer metabolomics analysis","PROJECT_TYPE":"MS untargeted analysis","PROJECT_SUMMARY":"This study explored models predictive of staging and chemotherapy response based on metabolomic analysis of fresh, patient-derived non-small cell lung cancer (NSCLC) core biopsies. Prospectively collected tissue samples before initial treatment were evaluated with high-resolution 2DLC-MS/MS and the data were comprehensively analyzed with machine learning techniques. Patients were categorized as Disease-Control (DC) [encompassing complete-response (CR), partial-response (PR), and stable-disease (SD)] and Progressive-Disease (PD). Four major types of learning methods (partial least squares discriminant analysis (PLS-DA), support vector machines (SVM), artificial neural networks, and random forests) were applied to differentiate between positive (DC and CR/PR) and poor (PD and SD/PD) responses, and between stage I/II/III and stage IV disease. Models were trained with forward feature selection based on variable importance and tested on validation subsets.","INSTITUTE":"University of Louisville","DEPARTMENT":"Bioengineering","LAST_NAME":"Frieboes","FIRST_NAME":"Hermann","ADDRESS":"Lutz Hall 419","EMAIL":"hbfrie01@louisville.edu","PHONE":"502-852-3302","FUNDING_SOURCE":"NIH/NCI R15CA203605"},

"STUDY":{"STUDY_TITLE":"Lung cancer metabolomics analysis","STUDY_SUMMARY":"This study explored models predictive of staging and chemotherapy response based on metabolomic analysis of fresh, patient-derived non-small cell lung cancer (NSCLC) core biopsies. Prospectively collected tissue samples before initial treatment were evaluated with high-resolution 2DLC-MS/MS and 13C-glucose enrichment, and the data were comprehensively analyzed with machine learning techniques. Patients were categorized as Disease-Control (DC) [encompassing complete-response (CR), partial-response (PR), and stable-disease (SD)] and Progressive-Disease (PD). Four major types of learning methods (partial least squares discriminant analysis (PLS-DA), support vector machines (SVM), artificial neural networks, and random forests) were applied to differentiate between positive (DC and CR/PR) and poor (PD and SD/PD) responses, and between stage I/II/III and stage IV disease. Models were trained with forward feature selection based on variable importance and tested on validation subsets.","INSTITUTE":"University of Louisville","DEPARTMENT":"Bioengineering","LAST_NAME":"Frieboes","FIRST_NAME":"Hermann","ADDRESS":"Lutz Hall 419","EMAIL":"hbfrie01@louisville.edu","PHONE":"502-852-3302"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"Patient_01",
"Sample ID":"CDSR00861_01_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00861_01_neg.RAW"}
},
{
"Subject ID":"Patient_01",
"Sample ID":"CDSR00861_01_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00861_01_pos.RAW"}
},
{
"Subject ID":"Patient_02",
"Sample ID":"CDSR00877_01_neg",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00877_01_neg.RAW"}
},
{
"Subject ID":"Patient_02",
"Sample ID":"CDSR00877_01_pos",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00877_01_pos.RAW"}
},
{
"Subject ID":"Patient_03",
"Sample ID":"CDSR00894_01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00894_01_neg.RAW"}
},
{
"Subject ID":"Patient_03",
"Sample ID":"CDSR00894_01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR00894_01_pos_RAW"}
},
{
"Subject ID":"Patient_04",
"Sample ID":"CDSR01023_01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01023_01_neg.RAW"}
},
{
"Subject ID":"Patient_04",
"Sample ID":"CDSR01023_01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01023_01_pos.RAW"}
},
{
"Subject ID":"Patient_05",
"Sample ID":"CDSR01042_01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01042_01_neg.RAW"}
},
{
"Subject ID":"Patient_05",
"Sample ID":"CDSR01042_01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01042_01_pos.RAW"}
},
{
"Subject ID":"Patient_06",
"Sample ID":"CDSR01092-01_neg",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01092-01_neg.RAW"}
},
{
"Subject ID":"Patient_06",
"Sample ID":"CDSR01092-01_pos",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01092-01_pos.RAW"}
},
{
"Subject ID":"Patient_07",
"Sample ID":"CDSR01154-01_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01154-01_neg.RAW"}
},
{
"Subject ID":"Patient_07",
"Sample ID":"CDSR01154-01_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01154-01_pos.RAW"}
},
{
"Subject ID":"Patient_08",
"Sample ID":"CDSR01155-01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01155-01_neg.RAW"}
},
{
"Subject ID":"Patient_08",
"Sample ID":"CDSR01155-01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01155-01_pos.RAW"}
},
{
"Subject ID":"Patient_09",
"Sample ID":"CDSR01156-01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01156-01_neg.RAW"}
},
{
"Subject ID":"Patient_09",
"Sample ID":"CDSR01156-01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01156-01_pos.RAW"}
},
{
"Subject ID":"Patient_10",
"Sample ID":"CDSR01177-01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01177-01_neg.RAW"}
},
{
"Subject ID":"Patient_10",
"Sample ID":"CDSR01177-01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01177-01_pos.RAW"}
},
{
"Subject ID":"Patient_11",
"Sample ID":"CDSR01192-01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01192-01_neg.RAW"}
},
{
"Subject ID":"Patient_11",
"Sample ID":"CDSR01192-01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01192-01_pos.RAW"}
},
{
"Subject ID":"Patient_12",
"Sample ID":"CDSR01197-01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01197-01_neg.RAW"}
},
{
"Subject ID":"Patient_12",
"Sample ID":"CDSR01197-01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01197-01_pos.RAW"}
},
{
"Subject ID":"Patient_13",
"Sample ID":"CDSR01202-02_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01202-02_neg.RAW"}
},
{
"Subject ID":"Patient_13",
"Sample ID":"CDSR01202-02_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01202-02_pos.RAW"}
},
{
"Subject ID":"Patient_14",
"Sample ID":"CDSR01256-01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01256-01_neg.RAW"}
},
{
"Subject ID":"Patient_14",
"Sample ID":"CDSR01256-01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01256-01_pos.RAW"}
},
{
"Subject ID":"Patient_15",
"Sample ID":"CDSR01257-01_neg",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01257-01_neg.RAW"}
},
{
"Subject ID":"Patient_15",
"Sample ID":"CDSR01257-01_pos",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01257-01_pos.RAW"}
},
{
"Subject ID":"Patient_16",
"Sample ID":"CDSR01291-01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01291-01_neg.RAW"}
},
{
"Subject ID":"Patient_16",
"Sample ID":"CDSR01291-01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"4"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01291-01_pos.RAW"}
},
{
"Subject ID":"Patient_17",
"Sample ID":"CDSR01292-01_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01292-01_neg.RAW"}
},
{
"Subject ID":"Patient_17",
"Sample ID":"CDSR01292-01_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01292-01_pos.RAW"}
},
{
"Subject ID":"Patient_18",
"Sample ID":"CDSR01382-01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01382-01_neg.RAW"}
},
{
"Subject ID":"Patient_18",
"Sample ID":"CDSR01382-01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01382-01_pos.RAW"}
},
{
"Subject ID":"Patient_19",
"Sample ID":"CDSR01405-01_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01405-01_neg.RAW"}
},
{
"Subject ID":"Patient_19",
"Sample ID":"CDSR01405-01_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01405-01_pos.RAW"}
},
{
"Subject ID":"Patient_20",
"Sample ID":"CDSR01563-01_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01563-01_neg.RAW"}
},
{
"Subject ID":"Patient_20",
"Sample ID":"CDSR01563-01_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"CDSR01563-01_pos.RAW"}
},
{
"Subject ID":"Patient_21",
"Sample ID":"N003_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N003_neg.RAW"}
},
{
"Subject ID":"Patient_21",
"Sample ID":"N003_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N003_pos.RAW"}
},
{
"Subject ID":"Patient_22",
"Sample ID":"N004_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"N004_neg.RAW"}
},
{
"Subject ID":"Patient_22",
"Sample ID":"N004_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"N004_pos.RAW"}
},
{
"Subject ID":"Patient_23",
"Sample ID":"N010_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N010_neg.RAW"}
},
{
"Subject ID":"Patient_23",
"Sample ID":"N010_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N010_pos.RAW"}
},
{
"Subject ID":"Patient_24",
"Sample ID":"N017_neg",
"Factors":{"Tumor_staging_before_chemo":"-","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N017_neg.RAW"}
},
{
"Subject ID":"Patient_24",
"Sample ID":"N017_pos",
"Factors":{"Tumor_staging_before_chemo":"-","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N017_pos.RAW"}
},
{
"Subject ID":"Patient_25",
"Sample ID":"N018_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N018_neg.RAW"}
},
{
"Subject ID":"Patient_25",
"Sample ID":"N018_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N018_pos.RAW"}
},
{
"Subject ID":"Patient_26",
"Sample ID":"N020_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N020_neg.RAW"}
},
{
"Subject ID":"Patient_26",
"Sample ID":"N020_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N020_pos.RAW"}
},
{
"Subject ID":"Patient_27",
"Sample ID":"N023_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N023_neg.RAW"}
},
{
"Subject ID":"Patient_27",
"Sample ID":"N023_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N023_pos.RAW"}
},
{
"Subject ID":"Patient_28",
"Sample ID":"N026_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"N026_neg.RAW"}
},
{
"Subject ID":"Patient_28",
"Sample ID":"N026_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"1"},
"Additional sample data":{"RAW_FILE_NAME":"N026_pos.RAW"}
},
{
"Subject ID":"Patient_29",
"Sample ID":"N032_neg",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N032_neg.RAW"}
},
{
"Subject ID":"Patient_29",
"Sample ID":"N032_pos",
"Factors":{"Tumor_staging_before_chemo":"1","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N032_pos.RAW"}
},
{
"Subject ID":"Patient_30",
"Sample ID":"N030_neg",
"Factors":{"Tumor_staging_before_chemo":"-","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N030_neg.RAW"}
},
{
"Subject ID":"Patient_30",
"Sample ID":"N030_pos",
"Factors":{"Tumor_staging_before_chemo":"-","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N030_pos.RAW"}
},
{
"Subject ID":"Patient_31",
"Sample ID":"N034_neg",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"N034_neg.RAW"}
},
{
"Subject ID":"Patient_31",
"Sample ID":"N034_pos",
"Factors":{"Tumor_staging_before_chemo":"3","Chemo_response_numeric":"3"},
"Additional sample data":{"RAW_FILE_NAME":"N034_pos.RAW"}
},
{
"Subject ID":"Patient_32",
"Sample ID":"N035_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N035_neg.RAW"}
},
{
"Subject ID":"Patient_32",
"Sample ID":"N035_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N035_pos.RAW"}
},
{
"Subject ID":"Patient_33",
"Sample ID":"N039_neg",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N039_neg.RAW"}
},
{
"Subject ID":"Patient_33",
"Sample ID":"N039_pos",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N039_pos.RAW"}
},
{
"Subject ID":"Patient_34",
"Sample ID":"N045_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N045_neg.RAW"}
},
{
"Subject ID":"Patient_34",
"Sample ID":"N045_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N045_pos.RAW"}
},
{
"Subject ID":"Patient_35",
"Sample ID":"N046_neg",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N046_neg.RAW"}
},
{
"Subject ID":"Patient_35",
"Sample ID":"N046_pos",
"Factors":{"Tumor_staging_before_chemo":"4","Chemo_response_numeric":"2"},
"Additional sample data":{"RAW_FILE_NAME":"N046_pos.RAW"}
},
{
"Subject ID":"Patient_36",
"Sample ID":"N051_neg",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N051_neg.RAW"}
},
{
"Subject ID":"Patient_36",
"Sample ID":"N051_pos",
"Factors":{"Tumor_staging_before_chemo":"2","Chemo_response_numeric":"-"},
"Additional sample data":{"RAW_FILE_NAME":"N051_pos.RAW"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Tumor tissue samples were placed in a 1.8mL cryovial with either DMEM or RPMI cell culture medium and kept on ice during transport. In the laboratory, they were immediately placed into 1mL 13C labeled glucose medium in 24-well cell culture plate and incubated at 5% CO2 and 37oC on a shaker for 24h.","SAMPLE_TYPE":"Tumor cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Patients received chemotherapy post tumor tissue collection. Chemotherapy varied based on patient-specific conditions. Information regarding chemotherapy outcome in terms of complete regression (1), partial regression (2), stable disease (3), or progressive disease (4) was collected after chemotherapy regimen was completed."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"After incubation, media and tissue sample were transferred to 1.5mL microcentrifuge tube and centrifuged for 5min. 13C-glucose media was aspirated and specimen was washed with PBS and centrifuged for 5min, twice. After wash, 500mL acetonitrile was added and tissue was homogenized with pellet mixer. After 2-3min homogenization, 376mL of DNase/RNase free water and 250mL chloroform were added. Contents were vortexed until milky-white color and centrifuged for 20min. Top (polar) layer was aspirated and frozen at -80oC. As control, a NSCLC tissue biopsy was incubated in unlabeled glucose media for 24h and processed likewise. Sample polar layers were flash frozen in liquid N2, then lyophilized for 24-48h until dried"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Used a reversed phase chromatography (RPC) column and a hydrophilic interaction chromatography (HILIC) column configured to form a parallel 2DLC-MS system","CHROMATOGRAPHY_TYPE":"Parallel 2DLC-MS","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Thermo Accucore HILIC (100 x 2.1mm, 2.6um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"-"},

"MS_METABOLITE_DATA":{
"Units":"peak intensity",

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acid_analog_2"},{"metabolite_name":"3-Hydroxypyridine"},{"metabolite_name":"3-Methyl-L-histidine"},{"metabolite_name":"3-Phenyllactic acid"},{"metabolite_name":"3-Ureidopropionic acid"},{"metabolite_name":"4-Acetamidobutanoic acid"},{"metabolite_name":"4-Guanidinobutanoic acid"},{"metabolite_name":"4-Guanidinobutyric acid"},{"metabolite_name":"4-Methyl-2-oxovaleric acid"},{"metabolite_name":"4-Methyl-5-thiazoleethanol"},{"metabolite_name":"4-Nitrophenol"},{"metabolite_name":"4-Oxoproline"},{"metabolite_name":"4-Oxoproline_analog"},{"metabolite_name":"5-Aminovaleric acid"},{"metabolite_name":"5-Aminovaleric acid_analog"},{"metabolite_name":"5-CMP"},{"metabolite_name":"5-Hydroxyindole-3-acetic acid"},{"metabolite_name":"5-Hydroxytryptophan"},{"metabolite_name":"6-Hydroxycaproic acid"},{"metabolite_name":"Acetyl-L-carnitine"},{"metabolite_name":"Acetylcholine"},{"metabolite_name":"Adenine"},{"metabolite_name":"Adenosine"},{"metabolite_name":"Adenosine 5'-monophosphate"},{"metabolite_name":"Adipic acid"},{"metabolite_name":"Adonitol"},{"metabolite_name":"Alanine"},{"metabolite_name":"Alanine_analog"},{"metabolite_name":"alpha-Amino-n-butyric acid"},{"metabolite_name":"alpha-Aminoadipic acid"},{"metabolite_name":"alpha-Glycerol phosphate"},{"metabolite_name":"alpha-Ketoglutarate"},{"metabolite_name":"alpha-Ketoglutaric acid"},{"metabolite_name":"Arachidonic acid (ARA)"},{"metabolite_name":"Arginine"},{"metabolite_name":"Asparagine"},{"metabolite_name":"Aspartic acid"},{"metabolite_name":"Aspartic Acid"},{"metabolite_name":"Azelaic acid"},{"metabolite_name":"Benzoic acid"},{"metabolite_name":"Betain"},{"metabolite_name":"Betaine"},{"metabolite_name":"Betaine_analog"},{"metabolite_name":"Caffeine"},{"metabolite_name":"Carnitine"},{"metabolite_name":"Carvone"},{"metabolite_name":"Choline"},{"metabolite_name":"cis-Aconitate"},{"metabolite_name":"cis-Aconitic acid"},{"metabolite_name":"Citraconic acid"},{"metabolite_name":"Citrate"},{"metabolite_name":"Citric acid"},{"metabolite_name":"Citrulline"},{"metabolite_name":"Coenzyme Q1"},{"metabolite_name":"Creatine"},{"metabolite_name":"Creatinine"},{"metabolite_name":"Cystathionine"},{"metabolite_name":"Cysteine"},{"metabolite_name":"Cystine"},{"metabolite_name":"Cystine_analog"},{"metabolite_name":"Cytidine"},{"metabolite_name":"Cytosine"},{"metabolite_name":"D-(-)-Mannitol"},{"metabolite_name":"D-(-)-Ribose"},{"metabolite_name":"D-(+)-Malic acid"},{"metabolite_name":"D-Fructose-1,6-Bisphosphate (F1,6BP)"},{"metabolite_name":"D-Fructose-1,6-Bisphosphate (F1,6BP)_analog"},{"metabolite_name":"D-Fructose-Phosphate_analog_1"},{"metabolite_name":"D-Fructose-Phosphate_analog_2"},{"metabolite_name":"D-Glucose-6-Phosphate (G6P)"},{"metabolite_name":"D-Glucose-6-Phosphate (G6P)_analog"},{"metabolite_name":"Glucose_analog"},{"metabolite_name":"D-Glyceraldehyde3-Phosphate(GADP)"},{"metabolite_name":"D-Ribulose-5-phosphate"},{"metabolite_name":"Aminoisobutyric acid"},{"metabolite_name":"Decanoic acid"},{"metabolite_name":"Dihydrothymine"},{"metabolite_name":"DL-Glyceraldehyde 3-phosphate"},{"metabolite_name":"DL-β-Leucine"},{"metabolite_name":"DL-p-Hydroxyphenyllactic acid"},{"metabolite_name":"DL-Stachydrine"},{"metabolite_name":"Docosahexaenoic acid (DHA, FAC22:6n3)"},{"metabolite_name":"Dodecanedioic acid"},{"metabolite_name":"Eicosapentaenoic acid (EPA)"},{"metabolite_name":"Estrone"},{"metabolite_name":"Ethanolamine"},{"metabolite_name":"Folic acid"},{"metabolite_name":"Fructose"},{"metabolite_name":"Fructose_analog_1"},{"metabolite_name":"Fructose_analog-2"},{"metabolite_name":"Fumarate"},{"metabolite_name":"Fumarate_analog_1"},{"metabolite_name":"Fumaric acid"},{"metabolite_name":"G (Guanosine)"},{"metabolite_name":"gamma-Amino-n-butyricacid"},{"metabolite_name":"gamma-Aminobutyric acid"},{"metabolite_name":"Gluconic acid"},{"metabolite_name":"Glucose"},{"metabolite_name":"Glucose-6-phosphate"},{"metabolite_name":"Glucose 1-phosphate"},{"metabolite_name":"Glutamic acid"},{"metabolite_name":"Glutamine"},{"metabolite_name":"Glutaric acid"},{"metabolite_name":"Glutaryl-L-carnitine"},{"metabolite_name":"Glutathione"},{"metabolite_name":"Glyceraldehyde 3-phosphate"},{"metabolite_name":"Glycine"},{"metabolite_name":"Guaiacol"},{"metabolite_name":"Guanine"},{"metabolite_name":"Guanosine"},{"metabolite_name":"Hexanoic Acid (FAC6:0)"},{"metabolite_name":"Histamine"},{"metabolite_name":"Histidine"},{"metabolite_name":"Hypoxanthine"},{"metabolite_name":"α-D-Glucose-1,6-bisphosphate"},{"metabolite_name":"Inosine"},{"metabolite_name":"Isobutyric acid"},{"metabolite_name":"Isocitrate"},{"metabolite_name":"Isoleucine"},{"metabolite_name":"Isoleucine_analog"},{"metabolite_name":"Itaconic acid"},{"metabolite_name":"L-alpha-Amino-n-butyric acid"},{"metabolite_name":"L-alpha-Aminoadipic acid"},{"metabolite_name":"L-Glutathione (reduced)"},{"metabolite_name":"L-Glutathione oxidized"},{"metabolite_name":"L-Kynurenine"},{"metabolite_name":"Pipecolinic acid_analog"},{"metabolite_name":"L-Pyroglutamic acid"},{"metabolite_name":"L-Pyroglutamic acid_analog"},{"metabolite_name":"L-Rhamnose_analog"},{"metabolite_name":"L-Threonic acid"},{"metabolite_name":"L-Threonine"},{"metabolite_name":"L-Tryptophan"},{"metabolite_name":"L(-)-Carnitine"},{"metabolite_name":"Lactate"},{"metabolite_name":"Leucine"},{"metabolite_name":"Leucine_analog_1"},{"metabolite_name":"Leucine_analog_2"},{"metabolite_name":"Levulinic acid"},{"metabolite_name":"Lidocaine"},{"metabolite_name":"Linolenic acid"},{"metabolite_name":"Lysine"},{"metabolite_name":"Malate"},{"metabolite_name":"Maleic acid"},{"metabolite_name":"Malic acid"},{"metabolite_name":"Malonic acid"},{"metabolite_name":"Mannitol"},{"metabolite_name":"Methionine"},{"metabolite_name":"Methionine sulfoxide"},{"metabolite_name":"N-Acetyl-alpha-glucosamine phosphate"},{"metabolite_name":"N-Acetyl-D-Glucosamine"},{"metabolite_name":"N-Acetyl-DL-glutamic acid"},{"metabolite_name":"Acetyl-L-glutamic acid"},{"metabolite_name":"N-Acetyl-Glucosamine"},{"metabolite_name":"N-Acetyl-L-glutamic acid"},{"metabolite_name":"N-Acetylneuraminic acid"},{"metabolite_name":"N-Isovalerylglycine"},{"metabolite_name":"N-Phenylacetylglutamine"},{"metabolite_name":"N,N-Dimethylsphingosine"},{"metabolite_name":"N1-Acetylspermine"},{"metabolite_name":"Methylguanosine"},{"metabolite_name":"N3,N4-Dimethyl-L-arginine"},{"metabolite_name":"N6-Acetyl-L-lysine"},{"metabolite_name":"N6,N6,N6-Trimethyl-L-lysine"},{"metabolite_name":"N8-Acetylspermidine"},{"metabolite_name":"Niacinamide"},{"metabolite_name":"Nicotinamide"},{"metabolite_name":"Nicotinamide adenine dinucleotide phosphate (NADP)"},{"metabolite_name":"Nicotinic acid"},{"metabolite_name":"None Hypoglycin A"},{"metabolite_name":"O-Acetylserine"},{"metabolite_name":"O-Phosphoethanolamine"},{"metabolite_name":"O-Phosphorylethanolamine"},{"metabolite_name":"O-Phosphorylethanolamine_analog"},{"metabolite_name":"Oleamide"},{"metabolite_name":"Ornithine"},{"metabolite_name":"Oxalic acid"},{"metabolite_name":"Pantothenic acid"},{"metabolite_name":"Phenylalanine"},{"metabolite_name":"Phenylpyruvic Acid"},{"metabolite_name":"Pinolenic Acid"},{"metabolite_name":"Pipecolic acid"},{"metabolite_name":"Pipecolinic acid"},{"metabolite_name":"Proline"},{"metabolite_name":"Propionylcarnitine"},{"metabolite_name":"Putrescine"},{"metabolite_name":"Pyridoxal"},{"metabolite_name":"Pyridoxine"},{"metabolite_name":"Pyroglutamic acid_analog"},{"metabolite_name":"Pyruvate"},{"metabolite_name":"Pyruvic acid"},{"metabolite_name":"Ribose"},{"metabolite_name":"S-Adenosylhomocysteine"},{"metabolite_name":"Salicylic acid"},{"metabolite_name":"Salsolinol"},{"metabolite_name":"Sarcosine"},{"metabolite_name":"Sarcosine_analog"},{"metabolite_name":"Serine"},{"metabolite_name":"Sorbitol"},{"metabolite_name":"Spermidine"},{"metabolite_name":"Spermine"},{"metabolite_name":"Stearic acid"},{"metabolite_name":"Suberic acid"},{"metabolite_name":"Succinate"},{"metabolite_name":"Succinate_analog"},{"metabolite_name":"Succinic acid"},{"metabolite_name":"Sucrose"},{"metabolite_name":"Tartaric acid"},{"metabolite_name":"Taurine"},{"metabolite_name":"Thiamine"},{"metabolite_name":"Threonine"},{"metabolite_name":"trans-4-Hydroxy-L-proline"},{"metabolite_name":"Hydroxy-proline"},{"metabolite_name":"trans-4-Hydroxy-proline"},{"metabolite_name":"trans-Ferulic acid"},{"metabolite_name":"Tryptophan"},{"metabolite_name":"Tyrosine"},{"metabolite_name":"Ubiquinone Q1_analog"},{"metabolite_name":"UDP-Glucose"},{"metabolite_name":"UDP-N-acetylglucosamine"},{"metabolite_name":"UMP"},{"metabolite_name":"Urea"},{"metabolite_name":"Uric acid"},{"metabolite_name":"Uridine"},{"metabolite_name":"Uridine monophosphate (UMP)"},{"metabolite_name":"Urocanic acid"},{"metabolite_name":"Urocanic acid_analog"},{"metabolite_name":"Vaccenic acid"},{"metabolite_name":"Vaccenic Acid"},{"metabolite_name":"Valine"},{"metabolite_name":"Xanthine"},{"metabolite_name":"Y (Pseudouridine)"}]
}

}