{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000367","ANALYSIS_ID":"AN000601","VERSION":"1","CREATED_ON":"March 21, 2016, 2:00 pm"},

"PROJECT":{"PROJECT_TITLE":"Systems Biochemistry in Lung Cancer: toward a mechanistic understanding of NSCLC","PROJECT_SUMMARY":"The program comprises three project areas utilizing stable isotope resolved metabolomics to gain a mechanistic understanding of NSCLC in situ. The projects combine cell culture, animal models and human subjects to define the influence of the tumor microenvironment on cancer progression.","INSTITUTE":"University of Kentucky","LAST_NAME":"Lane","FIRST_NAME":"Andrew","ADDRESS":"Rm 516 Biopharm Complex, 789 S. Limestone St.,Univ. of Kentucky, Lexington, KY 40536","EMAIL":"andrewnlane@gmail.com","PHONE":"000-000-0000"},

"STUDY":{"STUDY_TITLE":"Distinctly perturbed metabolic networks underlie differential tumor tissue damages induced by immune modulator b-glucan in a two-case ex vivo non-small cell lung cancer study","STUDY_TYPE":"tracer","STUDY_SUMMARY":"[U-13C]-Glu SIRM study of ex vivo tissue slices in matched-pair tumor/non-tumor ex vivo tissue slices from two human patients with and withou beta-glucan.","INSTITUTE":"University of Kentucky","DEPARTMENT":"CESB","LAST_NAME":"Fan","FIRST_NAME":"Teresa","ADDRESS":"Rm 516 Biopharm Complex, 789 S. Limestone St.,Univ. of Kentucky, Lexington, KY 40536","EMAIL":"twmfan@gmail.com","PHONE":"-"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","SUBJECT_COMMENTS":"tissue_slice"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"13_UK21",
"Factors":{"Treatment":"13C6Glc","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"31.2","reconstitution_volume (ul)":"31.2","polar weight (g)":"0.1903","protein_extract dry weight (g)":"0.00343","cell wet weight(g)":"0.0156","Protocol":"homogenization_quench_precellys","lineage_1":"UK21","lineage_2":"UK21-nontumor","lineage_3":"13_UK21_N_13C6Glc_slice","lineage_4":"13_UK21_N_13C6Glc_slice-cells","lineage_5":"13_UK21_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"31_UK49",
"Factors":{"Treatment":"13C6Glc","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"38.3","reconstitution_volume (ul)":"50.0","polar weight (g)":"0.1911","protein_extract dry weight (g)":"0.00334","cell wet weight(g)":"0.0206","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-nontumor","lineage_3":"31_UK49_N_13C6Glc_slice","lineage_4":"31_UK49_N_13C6Glc_slice-cells","lineage_5":"31_UK49_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"32_UK49",
"Factors":{"Treatment":"13C6Glc","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"40.3","reconstitution_volume (ul)":"50.0","polar weight (g)":"0.1914","protein_extract dry weight (g)":"0.00348","cell wet weight(g)":"0.0217","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-nontumor","lineage_3":"32_UK49_N_13C6Glc_slice","lineage_4":"32_UK49_N_13C6Glc_slice-cells","lineage_5":"32_UK49_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"01_UK49",
"Factors":{"Treatment":"13C6Glc","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"25.5","reconstitution_volume (ul)":"55.0","polar weight (g)":"0.1944","protein_extract dry weight (g)":"0.00178","cell wet weight(g)":"0.0137","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-tumor","lineage_3":"01_UK49_N_13C6Glc_slice","lineage_4":"01_UK49_N_13C6Glc_slice-cells","lineage_5":"01_UK49_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"02_UK49",
"Factors":{"Treatment":"13C6Glc","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"22.1","reconstitution_volume (ul)":"50.0","polar weight (g)":"0.1938","protein_extract dry weight (g)":"0.00183","cell wet weight(g)":"0.0119","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-tumor","lineage_3":"02_UK49_N_13C6Glc_slice","lineage_4":"02_UK49_N_13C6Glc_slice-cells","lineage_5":"02_UK49_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"05_UK21",
"Factors":{"Treatment":"13C6Glc","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"41.4","reconstitution_volume (ul)":"41.4","polar weight (g)":"0.1909","protein_extract dry weight (g)":"0.00234","cell wet weight(g)":"0.0207","Protocol":"homogenization_quench_precellys","lineage_1":"UK21","lineage_2":"UK21-tumor","lineage_3":"05_UK21_N_13C6Glc_slice","lineage_4":"05_UK21_N_13C6Glc_slice-cells","lineage_5":"05_UK21_N_13C6Glc_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"15_UK21",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"40.6","reconstitution_volume (ul)":"40.6","polar weight (g)":"0.1939","protein_extract dry weight (g)":"0.0035","cell wet weight(g)":"0.0203","Protocol":"homogenization_quench_precellys","lineage_1":"UK21","lineage_2":"UK21-nontumor","lineage_3":"15_UK21_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"15_UK21_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"15_UK21_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"33_UK49",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"43.3","reconstitution_volume (ul)":"46.6","polar weight (g)":"0.1896","protein_extract dry weight (g)":"0.00369","cell wet weight(g)":"0.0233","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-nontumor","lineage_3":"33_UK49_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"33_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"33_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"34_UK49",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"nontumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"46.8","reconstitution_volume (ul)":"50.4","polar weight (g)":"0.1899","protein_extract dry weight (g)":"0.00435","cell wet weight(g)":"0.0252","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-nontumor","lineage_3":"34_UK49_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"34_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"34_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"03_UK49",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"50.0","reconstitution_volume (ul)":"50.0","polar weight (g)":"0.1914","protein_extract dry weight (g)":"0.00344","cell wet weight(g)":"0.0269","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-tumor","lineage_3":"03_UK49_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"03_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"03_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"04_UK49",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"48.5","reconstitution_volume (ul)":"50.0","polar weight (g)":"0.1931","protein_extract dry weight (g)":"0.00302","cell wet weight(g)":"0.0261","Protocol":"homogenization_quench_retsch","lineage_1":"UK49","lineage_2":"UK49-tumor","lineage_3":"04_UK49_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"04_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"04_UK49_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
},
{
"Subject ID":"-",
"Sample ID":"07_UK21",
"Factors":{"Treatment":"13C6Glc_100ug/ml b-glucan","Tissue type":"tumor"},
"Additional sample data":{"expected_reconstitution_volume (ul)":"39.6","reconstitution_volume (ul)":"39.6","polar weight (g)":"0.1907","protein_extract dry weight (g)":"0.00166","cell wet weight(g)":"0.0198","Protocol":"homogenization_quench_precellys","lineage_1":"UK21","lineage_2":"UK21-tumor","lineage_3":"07_UK21_N_13C6Glc_100ug/ml b-glucan_slice","lineage_4":"07_UK21_N_13C6Glc_100ug/ml b-glucan_slice-cells","lineage_5":"07_UK21_N_13C6Glc_100ug/ml b-glucan_slice-cells-polar-IC-FTMS_A"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"2 methods were used: Precellys homogenization (Precellys_homogenization_SOP-2015-04-09.pdf, measurements: IC-FTMS1) and Retsch homogenization (protocol: Retsch_homogenization_SOP-2015-09-27.pdf, measurements: IC-FTMS2)","COLLECTION_PROTOCOL_FILENAME":"Precellys_homogenization_SOP-2015-04-09.pdf, Retsch_homogenization_SOP-2015-09-27.pdf","COLLECTION_PROTOCOL_COMMENTS":"Precellys_homogenization_SOP-2015-04-09.pdf (IC-FTMS1), Retsch_homogenization_SOP-2015-09-27.pdf (IC-FTMS2)"},

"TREATMENT":{"TREATMENT_SUMMARY":"none","TREATMENT_PROTOCOL_FILENAME":"SIRM_ex_vivo_tissue_slices_protocol__Bio-protocol_6_e1730__2016.pdf","TREATMENT_PROTOCOL_COMMENTS":"ex vivo tissue slice experiment with isotopic labeling."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Preparation of polar samples for GCMS, NMR, and IC-FTMS; Protein extraction and quantification","SAMPLEPREP_PROTOCOL_FILENAME":"Extract_Polar_Lipid_Prot_Fan.pdf, Extract_Protein_Quant_Fan.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Ion chromatograph","INSTRUMENT_NAME":"Thermo Fusion Tribrid Orbitrap","COLUMN_NAME":"Unspecified"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Fusion Tribrid Orbitrap","INSTRUMENT_TYPE":"FT-ICR-MS","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"IC-FTMS2: Data were adjusted as follows: 1)Get raw XIC peak areas from TF33 -> 2)correct for protein content by reconstituting the volumes according to tissue wet weight -> 3) correct for NA abundance. Some compounds were assigned using a sperate standard run, others were assigned because they were the only or the highest peak in the extracted ion chromatogram. (XIC)."},

"MS_METABOLITE_DATA":{
"Units":"normalized corrected peak area",

"Data":[{"Metabolite":"(S)-Methylmalonic-13C0[-H+]-","01_UK49":"180575.73","02_UK49":"","03_UK49":"124989.76","04_UK49":"186256.81","31_UK49":"","32_UK49":"10499.66","33_UK49":"5135.51","34_UK49":"7050.49"},{"Metabolite":"(S)-Methylmalonic-13C3[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"12194.40","31_UK49":"","32_UK49":"3847.55","33_UK49":"6524.14","34_UK49":""},{"Metabolite":"(S)-Methylmalonic-13C4[-H+]-","01_UK49":"3748268.21","02_UK49":"4277031.79","03_UK49":"2925489.84","04_UK49":"2902387.74","31_UK49":"2643426.05","32_UK49":"4075097.06","33_UK49":"3530561.26","34_UK49":"1948048.52"},{"Metabolite":"13BPG-13C0[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"10591.41","31_UK49":"46061.42","32_UK49":"16270.07","33_UK49":"","34_UK49":""},{"Metabolite":"13BPG-13C2[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"6216.84","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"13BPG-13C3[-H+]-","01_UK49":"41062.20","02_UK49":"167425.47","03_UK49":"143142.48","04_UK49":"232977.01","31_UK49":"1349259.04","32_UK49":"1132331.46","33_UK49":"106362.07","34_UK49":"240474.56"},{"Metabolite":"1-Pyrroline-2-carboxylic-13C3[-H+]-","01_UK49":"139128.44","02_UK49":"16652.33","03_UK49":"286641.77","04_UK49":"658609.72","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"2HG-13C0[-H+]-","01_UK49":"21412518.32","02_UK49":"16926683.81","03_UK49":"14379873.50","04_UK49":"9866246.89","31_UK49":"4335801.39","32_UK49":"5545110.49","33_UK49":"3654523.21","34_UK49":"717589.07"},{"Metabolite":"2HG-13C1[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"2HG-13C2[-H+]-","01_UK49":"1248841.22","02_UK49":"898333.51","03_UK49":"1282033.77","04_UK49":"987300.51","31_UK49":"10869.53","32_UK49":"16657.73","33_UK49":"10551.96","34_UK49":"3570.45"},{"Metabolite":"2HG-13C3[-H+]-","01_UK49":"268658.93","02_UK49":"149946.79","03_UK49":"348673.67","04_UK49":"265073.47","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"2HG-13C4[-H+]-","01_UK49":"184650.78","02_UK49":"173402.19","03_UK49":"306271.60","04_UK49":"301102.81","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"2HG-13C5[-H+]-","01_UK49":"195337.73","02_UK49":"131815.29","03_UK49":"212999.17","04_UK49":"249195.37","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"3PG-13C0[-H+]-","01_UK49":"374222.18","02_UK49":"241625.58","03_UK49":"549557.24","04_UK49":"983543.24","31_UK49":"59485.16","32_UK49":"49681.82","33_UK49":"12761.92","34_UK49":"11453.74"},{"Metabolite":"3PG-13C1[-H+]-","01_UK49":"1086.70","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"3PG-13C2[-H+]-","01_UK49":"48279.53","02_UK49":"","03_UK49":"128201.10","04_UK49":"114884.41","31_UK49":"9361.97","32_UK49":"","33_UK49":"6502.15","34_UK49":"3628.13"},{"Metabolite":"3PG-13C3[-H+]-","01_UK49":"5796110.51","02_UK49":"8242688.45","03_UK49":"10398577.50","04_UK49":"10717498.54","31_UK49":"2392142.88","32_UK49":"3340788.57","33_UK49":"1094753.86","34_UK49":"553760.71"},{"Metabolite":"ADP-13C0[-H+]-","01_UK49":"43463952.51","02_UK49":"43214922.99","03_UK49":"16546038.47","04_UK49":"18781561.28","31_UK49":"3531526.08","32_UK49":"6523547.07","33_UK49":"3330145.64","34_UK49":"1424788.85"},{"Metabolite":"ADP-13C1[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"ADP-13C2[-H+]-","01_UK49":"266188.05","02_UK49":"38146.21","03_UK49":"","04_UK49":"58206.73","31_UK49":"20110.99","32_UK49":"28645.57","33_UK49":"","34_UK49":"4327.95"},{"Metabolite":"ADP-13C3[-H+]-","01_UK49":"359529.40","02_UK49":"380163.36","03_UK49":"134432.08","04_UK49":"185831.57","31_UK49":"53695.70","32_UK49":"97916.25","33_UK49":"34948.62","34_UK49":"17921.64"},{"Metabolite":"ADP-13C4[-H+]-","01_UK49":"991720.79","02_UK49":"698502.20","03_UK49":"187160.33","04_UK49":"333868.21","31_UK49":"66915.82","32_UK49":"138972.57","33_UK49":"47496.35","34_UK49":"23839.61"},{"Metabolite":"ADP-13C5[-H+]-","01_UK49":"26652442.64","02_UK49":"23428258.84","03_UK49":"7729281.76","04_UK49":"10267570.48","31_UK49":"3822830.40","32_UK49":"6678092.85","33_UK49":"3235989.08","34_UK49":"1286805.32"},{"Metabolite":"ADP-13C6[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"aKG-13C0[-H+]-","01_UK49":"4896121.49","02_UK49":"4058115.84","03_UK49":"3659018.01","04_UK49":"2463175.15","31_UK49":"2298607.49","32_UK49":"4461265.01","33_UK49":"5143488.40","34_UK49":"733965.05"},{"Metabolite":"aKG-13C1[-H+]-","01_UK49":"","02_UK49":"","03_UK49":"","04_UK49":"","31_UK49":"","32_UK49":"","33_UK49":"","34_UK49":""},{"Metabolite":"aKG-13C2[-H+]-","01_UK49":"815326.95","02_UK49":"663964.82","03_UK49":"822758.70","04_UK49":"431361.94","31_UK49":"121906.49","32_UK49":"227387.38","33_UK49":"316167.94","34_UK49":"20456.59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}

}