{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000236","ANALYSIS_ID":"AN000360","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"Quick Comparison of Metabolites in Human and Rats of Different Sex by UPLC-TOFMS and In-house Software Platform","PROJECT_TYPE":"Biomarker Discovery","PROJECT_SUMMARY":"Metabolite difference between sexes has rarely been observed in global manner. this study, untargeted UPLC-TOFMS and an in-house software platform were used quick comparison of sex difference of urinary metabolites in human, and of and serum metabolites in SD rats. In addition, as a convenient opportunity, the difference of urinary metabolites between human and SD rats were also observed. urine samples were collected before breakfast from 14 male and 13 female post-graduate students, age from 23 to 29, on the morning of sample collection Male (n=8) and female (n=8) SD rats weighing between 220 and 250g were used. On morning of sample collection day, each rat was deprived of food and put in cage for 24h urine collection. Then a blood sample (3-5ml) was collected from aorta of the rat under anesthesia and centrifuged to obtain serum. All urine serum samples were frozen at -80°C prior to analysis. The study of sex is important for finding the best course of treatment of disease as well as for novel targets of therapy. A more complete understanding of the metabolic across sex-based subgroups is helpful to improve the mechanistic understanding sex differences.","INSTITUTE":"Beijing Institute of Radiation Medicine","DEPARTMENT":"Department of Pharmacology and Toxicology","LAST_NAME":"Liang","FIRST_NAME":"Qiande","ADDRESS":"27 Taiping Road, Beijing, P.R.China","EMAIL":"liangqiande@yeah.net","PHONE":"-"},

"STUDY":{"STUDY_TITLE":"Quick Comparison of Urine Metabolites in Human and SD Rats of Different Sex by UPLC-TOFMS and In-house Software Platform","STUDY_TYPE":"Biomarker Discovery","STUDY_SUMMARY":"Human urine samples were collected before breakfast from 14 male and 13 female post-graduate students, age from 23 to 29, on the morning of sample collection Male (n=8) and female (n=8) SD rats weighing between 220 and 250g were used. On morning of sample collection day, each rat was deprived of food and put in cage for 24h urine collection. All urine samples were frozen at -80°C prior to","INSTITUTE":"Beijing Institute of Radiation Medicine","DEPARTMENT":"Department of Pharmacology and Toxicology","LAST_NAME":"Liang","FIRST_NAME":"Qiande","ADDRESS":"27 Taiping Road, Beijing, P.R.China","EMAIL":"liangqiande@yeah.net","PHONE":"-","NUM_GROUPS":"4","TOTAL_SUBJECTS":"43"},

"SUBJECT":{"SUBJECT_TYPE":"Human;Animal","SUBJECT_SPECIES":"Homo sapiens;Rattus norvegicus","GENOTYPE_STRAIN":"Sprague-Dawley (Rat)","AGE_OR_AGE_RANGE":"23-29 (Human)","WEIGHT_OR_WEIGHT_RANGE":"220-250g (Rat)","GENDER":"Male/Female (Human and Rat)","HUMAN_RACE":"Yellow Race (Human)","HUMAN_INCLUSION_CRITERIA":"Post-graduate students (Human)","ANIMAL_HOUSING":"pathogen-free animal facility (Rat)","ANIMAL_LIGHT_CYCLE":"12h light/dark cycle (Rat)","ANIMAL_FEED":"free access to standard food (Rat)","ANIMAL_WATER":"free access to water (Rat)"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"FemaleRat1",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat2",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat3",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat4",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat5",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat6",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat7",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"FemaleRat8",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman1",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman10",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman11",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman12",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman13",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman2",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman3",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman4",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman5",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman6",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman7",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman8",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"woman9",
"Factors":{"Gender":"Female"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat1",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat2",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat3",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat4",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat5",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat6",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat7",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"MaleRat8",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man1",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man10",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man11",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man12",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man13",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man14",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man2",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man3",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man4",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man5",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man6",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man7",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man8",
"Factors":{"Gender":"Male"}
},
{
"Subject ID":"-",
"Sample ID":"man9",
"Factors":{"Gender":"Male"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Human urine samples were collected before breakfast from 14 male and 13 female post-graduate students studying in our academy, age from 23 to 29, on the of sample collection day. All urine samples were frozen at -80°C prior to On the morning of sample collection day, each rat was deprived of food and put metabolic cage for 24h urine collection. All urine samples were frozen at prior to analysis.","COLLECTION_PROTOCOL_FILENAME":"1_COL_PROT.pdf","SAMPLE_TYPE":"Urine","COLLECTION_METHOD":"Human: Urine samples were collected before breakfast on the morning of sample day. Rat: On the morning of sample collection day, each rat was deprived of and put in metabolic cage for 24h urine collection.","COLLECTION_LOCATION":"Academy | Lab","COLLECTION_FREQUENCY":"Once","COLLECTION_DURATION":"24h","VOLUMEORAMOUNT_COLLECTED":"about 10-50 mL","STORAGE_CONDITIONS":"-80°C","COLLECTION_VIALS":"50ml Polypropylene tube","STORAGE_VIALS":"50ml Polypropylene tube","COLLECTION_TUBE_TEMP":"Room tempreture"},

"TREATMENT":{"TREATMENT_SUMMARY":"Human urine samples were collected before breakfast from 14 male and 13 female post-graduate students studying in our academy, age from 23 to 29, on the of sample collection day. All urine samples were frozen at -80°C prior to On the morning of sample collection day, each rat was deprived of food and put metabolic cage for 24h urine collection. All urine samples were frozen at prior to analysis.","ANIMAL_ANESTHESIA":"Anesthesia using Pentobarbital Sodium","ANIMAL_ACCLIMATION_DURATION":">=3 days","ANIMAL_FASTING":"24h","ANIMAL_ENDP_EUTHANASIA":"Died in anesthesia status","ANIMAL_ENDP_TISSUE_COLL_LIST":"Urine","ANIMAL_ENDP_CLINICAL_SIGNS":"Died","HUMAN_FASTING":"No fasting but the urine samples were collected before breakfast"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Amygdalin was dissolved in acetonitrile-water(1:1) to form 0.1mg/ml solution. samples were unfrozen at room temperature. 600?l of urine sample was mixed with Amygdalin solution. After centrifugation at about 14000rpm and -4?, the was injected into UPLC-TOF MS system.","SAMPLEPREP_PROTOCOL_FILENAME":"2_PRE_PROT.pdf","PROCESSING_METHOD":"Centrifugation","PROCESSING_STORAGE_CONDITIONS":"Centrifugation at  -4?","EXTRACTION_METHOD":"Centrifugation","EXTRACT_STORAGE":"4? after centrifugation and during analysis","SAMPLE_SPIKING":"20?l Amygdalin solution/620?l"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Untargeted UPLC-TOFMS","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity of a binary solvent manager and a sample manager, a Waters SYNAPT HDMS time-of-flight (TOF) mass spectrometer and an analytical workstation with MassLynx 4.1 software were used.","COLUMN_NAME":"Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) T3 guard column","METHODS_FILENAME":"3_CHR_PROT.pdf","COLUMN_TEMPERATURE":"24?","FLOW_GRADIENT":"Isocratic 2% B (01 min), linear gradient from 2% to 5% B (12 min), 5% to 12% B min), 12% to 20% B (510 min), 20% to 30% B (1012 min), 30% to 50% B (1213 min), to 100% B (1315 min), isocratic 100% B for 1min, then back to 2% B in 1 min and 2% B for 3min before next run","FLOW_RATE":"0.5 ml/min","INJECTION_TEMPERATURE":"24?","INTERNAL_STANDARD":"Amygdalin","SAMPLE_INJECTION":"8?L","SAMPLING_CONE":"40V","SOLVENT_A":"Water containing 0.1% formic acid","SOLVENT_B":"Acetonitrile containing 0.1% formic acid","ANALYTICAL_TIME":"20min","CAPILLARY_VOLTAGE":"Positive ion mode:3kV; Negative ion mode: 2.9kV"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Laboratory of Pharmacology and Toxicology of TCM","ACQUISITION_DATE":"41376","ACQUISITION_PARAMETERS_FILE":"Inlet_Method_File_Name:_20100505;_Negative_Ion_Mode_MS_Mehod_File_Name:_20120221_neg_50-1500","SOFTWARE_VERSION":"MassLynx/4.1; MarkerLynx XS; Searcher/1.0; HMDB2.0 Derived m/z Database/1.0","OPERATOR_NAME":"Qiande Liang; Wangyuanjun Xu","PROCESSING_PARAMETERS_FILE":"TR_0-18_50-1500_005_020_YES6_YES.mlm","DETECTOR_TYPE":"Electrospray Iionization Source/Quadrupole/Time of Flight Mass Spectrometer"},

"MS":{"INSTRUMENT_NAME":"Waters Synapt-HDMS","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","CAPILLARY_VOLTAGE":"2.9kV","COLLISION_ENERGY":"6V (trap)/4V (transfer)","COLLISION_GAS":"Ar","DRY_GAS_FLOW":"900 L/h","DRY_GAS_TEMP":"450C","ION_SOURCE_TEMPERATURE":"100C","IONIZATION":"ESI","SOURCE_TEMPERATURE":"100C","DESOLVATION_GAS_FLOW":"900 L/h","DESOLVATION_TEMPERATURE":"450C","MS_COMMENTS":"LCMS Negative ion mode (Human:M/F)"},

"MS_METABOLITE_DATA":{
"Units":"Peak Height",

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