{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003104","ANALYSIS_ID":"AN005082","VERSION":"1","CREATED_ON":"February 26, 2024, 5:04 pm"},

"PROJECT":{"PROJECT_TITLE":"The Human Cardiac “Age-OME”: Age-specific changes in myocardial molecular expression","PROJECT_TYPE":"MS analysis","PROJECT_SUMMARY":"A substantial proportion of the World’s population is ageing. One of the most significant risk factors for heart disease is ageing. However, we do not understand how the human heart changes with age. Taking advantage of a unique set of pre-mortem, cryopreserved, non-diseased human hearts, we performed multi-omic analyses (transcriptomics, proteomics, metabolomics and lipidomics), coupled with biological computational modelling in younger (<25 years old) and older hearts (>50years old) to describe the molecular landscape of human cardiac ageing. In older hearts, we observed a downregulation of proteins involved in calcium signalling and of the contractile apparatus itself. In addition, we found a potential counteractive upregulation of central carbon generation of fuel, upregulation of glycolysis and increases in long-chain fatty acids. This is the first molecular data set of normal human cardiac ageing, which may have important implications for the development of age-related heart disease.","INSTITUTE":"University of Sydney","DEPARTMENT":"School of Medical Sciences","LABORATORY":"Cardiometabolic Medicine","LAST_NAME":"Koay","FIRST_NAME":"Yen Chin","ADDRESS":"The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006","EMAIL":"yen.koay@sydney.edu.au","PHONE":"+61486275851"},

"STUDY":{"STUDY_TITLE":"Metabolomics studies on human cardiac samples","STUDY_SUMMARY":"Targeted metabolomics was performed to measure polar metabolites in both positive and negative ionization mode on left ventricular tissue acquired from pre-mortem healthy donor hearts as classified by formal pathological examination and stored at the Sydney Heart Bank. The minimum number of observations for young (age ≤ 25 years) and old (age ≥ 50 years) cohorts using liquid chromatography-tandem mass spectrometry (LC-MS/MS).","INSTITUTE":"University of Sydney","DEPARTMENT":"Medicine and Health","LAST_NAME":"Koay","FIRST_NAME":"Yen Chin","ADDRESS":"Charles Perkin Centre","EMAIL":"yen.koay@sydney.edu.au","PHONE":"+61486275851","NUM_GROUPS":"2","TOTAL_SUBJECTS":"25","NUM_MALES":"15","NUM_FEMALES":"10"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"Young donors (aged 25 years or younger) and older donors (aged 50 years or older).","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"young_1",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young1_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_2",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young2_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_3",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young3_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_4",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young4_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_5",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young5_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_6",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young6_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_7",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young7_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_8",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young8_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_9",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young9_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_10",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young10_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_11",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young11_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"young_12",
"Factors":{"Sample source":"heart tissue","Group":"Young","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"young12_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"young12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_1",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old1_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_2",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old2_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_3",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old3_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_4",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old4_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_5",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old5_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_6",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old6_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_7",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old7_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_8",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old8_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_9",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old9_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_10",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old10_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_11",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old11_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_12",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Male"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old12_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"old_13",
"Factors":{"Sample source":"heart tissue","Group":"Old","Sex":"Female"},
"Additional sample data":{"RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (HILIC)))":"old13_H.mzML","RAW_FILE_NAME(RAW_FILE_NAME(Raw file name (AMIDE)))":"old13.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Control donor hearts that were considered suitable for transplantation but ultimately not used due to factors such as transport issues, immune mismatches, and size discrepancies between donor and recipient, rather than being post-mortem specimens were collected in this study. These hearts came from individuals who died of non-cardiac reasons and had no risk factors for heart disease, including having a BMI under 30. Following a thorough pathological review, these hearts were confirmed to be structurally normal through histological evaluation. Left ventricular (LV) samples were taken directly in the operating room, immediately snap-frozen in liquid nitrogen at -196°C, and then stored at the Sydney Heart Bank at the University of Sydney, at temperatures ranging from -170 to -180°C. This collection process received the ethical green light from the University of Sydney''s Ethics Committee (USYD # 2021/122).","SAMPLE_TYPE":"Heart","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"The samples detailed in this study did not undergo any treatment."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Briefly, approximately 50 mg of ground heart tissue was weighed into 2 mL Eppendorf tube and subjected to a two-phase extraction protocol involving tissue, ice-cold extraction medium (methanol:water, and chloroform). Samples were then centrifuged at 14 300 rpm at 4 °C for 25 min. The aqueous layer was transferred into a new microfuge tube, concentrated in the Speed-Vac SPD120 (Thermo Fisher Scientific) and dried under nitrogen stream, followed by reconstitution in the acetonitrile/methanol/formic acid (75:25:0.2; v/v/v, HPLC grade; Thermo Fisher Scientific) for the HILIC analysis, and acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Chromatographic method to detect analytes such as amino acids, endocannabinoids, fatty acid β-oxidation intermediates, gut-derived metabolites, nucleotides, neurotransmitters, cofactors and vitamins.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1260","COLUMN_NAME":"Waters Atlantis T3 (150 x 4.6mm,5um)","SOLVENT_A":"1oo% water; 0.1% formic acid; 10 mM ammoniumformate (pH ~2.5)","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"The LC gradient program begins with an initial condition of 5% solvent A and 95% solvent B, with a flow rate of 0.25 mL/min, which is held for 0.5 minutes to establish system equilibration. The gradient then proceeds as follows: at 6 minutes, the mobile phase composition shifts to 60% solvent A and 40% solvent B for 3minutes; at 10 minutes, it changes back to 5% solvent A and 95% solvent B; at 11 minutes, the flow rate increases to 0.4 mL/min while maintaining a composition of 5% solvent A and 95% solvent B for a duration of 12.5 minutes; and at 24.5 minutes, the flow rate decreases back to 0.25 mL/min. The final condition is maintained for 1 minutes to ensure stability before subsequent analyses.","FLOW_RATE":"0.250 – 0.400 mL/min","COLUMN_TEMPERATURE":"40"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"API","ION_MODE":"POSITIVE","MS_COMMENTS":"Targeted metabolite profiling was performed using MS multiple reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was performed using software MultiQuant 3.0 (ABSciex)."},

"MS_METABOLITE_DATA":{
"Units":"abundance",

"Data":[{"Metabolite":"1-Methylhistamine","young_1":"7801849.707","young_2":"7712076.931","young_3":"7358388.73","young_4":"7025475.968","young_5":"7060695.597","young_6":"6560277.877","young_7":"7054345.27","young_8":"6788861.741","young_9":"7281456.2","young_10":"7515877.387","young_11":"7081161.794","young_12":"7286530.241","old_1":"6598400.547","old_2":"7101540.673","old_3":"6946347.095","old_4":"6807351.871","old_5":"6948993.716","old_6":"7027072.137","old_7":"6176789.445","old_8":"6269663.35","old_9":"6429657.391","old_10":"6292607.126","old_11":"6590389.023","old_12":"6236345.476","old_13":"6672016.998"},{"Metabolite":"2''-Deoxyadenosine","young_1":"6732.449245","young_2":"7426.040023","young_3":"6805.890464","young_4":"5175.952913","young_5":"8379.847797","young_6":"5643.690479","young_7":"7158.781714","young_8":"6246.613113","young_9":"7695.921612","young_10":"6099.934672","young_11":"5200.397298","young_12":"6280.141584","old_1":"7830.503364","old_2":"4922.464874","old_3":"7238.268767","old_4":"5112.508855","old_5":"9155.13023","old_6":"7586.209743","old_7":"5376.924754","old_8":"5512.986108","old_9":"8264.222411","old_10":"5999.34858","old_11":"6876.20865","old_12":"6078.599307","old_13":"5531.368738"},{"Metabolite":"2''-Deoxycytidine","young_1":"71257.41553","young_2":"29038.43195","young_3":"18557.05189","young_4":"82183.4475","young_5":"27373.44299","young_6":"14009.54549","young_7":"21356.8322","young_8":"41541.60348","young_9":"91349.96321","young_10":"25308.32615","young_11":"24533.49511","young_12":"34186.77106","old_1":"16364.76143","old_2":"26890.92365","old_3":"14463.60098","old_4":"34330.6325","old_5":"73302.95587","old_6":"126241.3925","old_7":"12139.92878","old_8":"31702.36577","old_9":"39418.3385","old_10":"9093.282609","old_11":"20835.62567","old_12":"13501.8821","old_13":"12582.49155"},{"Metabolite":"2-Methylbutyroylcarnitine","young_1":"4156500.142","young_2":"2351884.31","young_3":"4011996.391","young_4":"3383206.333","young_5":"3505383.284","young_6":"4280790.147","young_7":"5060156.362","young_8":"2297703.439","young_9":"1808047.781","young_10":"6564986.246","young_11":"5858298.755","young_12":"2233664.098","old_1":"1982438.57","old_2":"10962948.4","old_3":"1111581.267","old_4":"5058281.355","old_5":"2035408.75","old_6":"526882.0595","old_7":"3117948.002","old_8":"2376673.58","old_9":"9764986.961","old_10":"1536496.233","old_11":"5303864.086","old_12":"2702885.029","old_13":"2547999.734"},{"Metabolite":"3-Aminoisobutanoic acid","young_1":"207071.8922","young_2":"182465.7129","young_3":"184398.1303","young_4":"239588.6433","young_5":"194896.0218","young_6":"257781.0525","young_7":"205627.8146","young_8":"173166.207","young_9":"247628.6712","young_10":"275458.2729","young_11":"239757.7977","young_12":"260934.3017","old_1":"180757.0238","old_2":"243450.9498","old_3":"214324.1712","old_4":"240037.2732","old_5":"142484.7875","old_6":"83131.34294","old_7":"211406.7839","old_8":"218066.3014","old_9":"181859.4921","old_10":"185801.2774","old_11":"260721.216","old_12":"220492.0082","old_13":"184753.8707"},{"Metabolite":"3-Deazaadenosine","young_1":"318440.7308","young_2":"59303.17227","young_3":"38149.28029","young_4":"362462.1007","young_5":"84208.65286","young_6":"26318.81052","young_7":"45487.98276","young_8":"126548.7865","young_9":"203684.402","young_10":"33605.55999","young_11":"53378.85323","young_12":"70573.3859","old_1":"80755.63661","old_2":"85371.07566","old_3":"29170.95077","old_4":"104462.267","old_5":"112013.9448","old_6":"321527.6254","old_7":"148635.1915","old_8":"97402.27877","old_9":"259546.3107","old_10":"44131.10941","old_11":"71682.36393","old_12":"57557.99405","old_13":"65692.66414"},{"Metabolite":"3-Methyl-2-oxovaleric acid","young_1":"107403.6206","young_2":"68807.32687","young_3":"59959.14552","young_4":"79412.25562","young_5":"99095.50904","young_6":"1737457.995","young_7":"83711.81516","young_8":"179474.0221","young_9":"32870.52854","young_10":"41626.62625","young_11":"128200.6419","young_12":"69517.48882","old_1":"97945.8932","old_2":"38989.43377","old_3":"64095.22812","old_4":"144887.0756","old_5":"66280.77826","old_6":"143326.7644","old_7":"156610.2691","old_8":"94366.99214","old_9":"125038.2149","old_10":"150948.3063","old_11":"114876.659","old_12":"159048.2453","old_13":"162691.3383"},{"Metabolite":"5-Aminolevulinic acid","young_1":"903513.7828","young_2":"1012847.054","young_3":"840562.6091","young_4":"1214089.653","young_5":"979614.1483","young_6":"1258428.863","young_7":"1173980.358","young_8":"1033054.48","young_9":"1214196.68","young_10":"998160.6518","young_11":"1214434.177","young_12":"1285777.046","old_1":"1123949.049","old_2":"1130287.424","old_3":"1146829.725","old_4":"1294104.282","old_5":"733306.4142","old_6":"655449.2058","old_7":"1126445.105","old_8":"1299763.484","old_9":"958992.4602","old_10":"1221049.894","old_11":"1075053.05","old_12":"1182755.859","old_13":"1131168.11"},{"Metabolite":"5-Hydroxyindoleacetic 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}