{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000050","ANALYSIS_ID":"AN000086","VERSION":"1","CREATED_ON":"10-02-2015"},

"PROJECT":{"PROJECT_TITLE":"Preterm Neotal Urinary Renal Development and Acute Kidney Injury Metabolic Profiling","PROJECT_TYPE":"Metabolomics","PROJECT_SUMMARY":"Preterm Neotal Urinary Renal Development and Acute Kidney Injury Metabolic Profiling","INSTITUTE":"University of Iowa, University of Alabama","DEPARTMENT":"None","LAST_NAME":"Brophy and Askenazi","FIRST_NAME":"Patrick and David","ADDRESS":"1269 A-CBRB, 285 Newton Rd, Iowa City, IA 52242","EMAIL":"patrick-brophy@uiowa.edu","PHONE":"319-384-3090"},

"STUDY":{"STUDY_TITLE":"Preterm Neonatal Urinary Renal Developmental and acute kidney injury Metabolomic Profiling","STUDY_TYPE":"Metabolomics","STUDY_SUMMARY":"Brophy and Askenazi hypothesize that postnatal renal maturation results in specific identifiable patterns of urinary metabolites and that these profiles will be altered in the presence of AKI.  Their long-term goal is to identify novel metabolomics urinary profiles that can provide real-time evidence of evolving neonatal renal injury thereby allowing earlier diagnosis and treatment.This study includes 40 pre-term infants age 2 days.  Twenty infants were identified as not having AKI (11 females, mean gestational age=182.8 days, mean birth weight=834.0 grams) and 20 infants were identified as having AKI (13 females, mean gestational age=183.9 days, mean birth weight=815.8 grams). There are no statistical differences between the two groups based on gender, gestational age, and birth weight.","INSTITUTE":"RTI International","DEPARTMENT":"RTI RCMRC","LAST_NAME":"Sumner","FIRST_NAME":"Susan","ADDRESS":"3040 East Cornwallis Road, Research Triangle Park, NC 27709, USA.","EMAIL":"ssumner@rti.org","PHONE":"30-04-2014","NUM_GROUPS":"2","TOTAL_SUBJECTS":"40"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"24 female; 16 male","SPECIES_GROUP":"Human"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"UCON100150",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100153",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100200",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100220",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100252",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100390",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100547",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100591",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100707",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100725",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100741",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100745",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100781",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100836",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100922",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100948",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100972",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100975",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON100996",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UCON101010",
"Factors":{"Acute Kidney Injury":"0"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100014",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100045",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100159",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100160",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100592",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100593",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100594",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100595",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100651",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100691",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100694",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100700",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100835",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100858",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100868",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100910",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100925",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100938",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100983",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UAKI100989",
"Factors":{"Acute Kidney Injury":"1"}
},
{
"Subject ID":"-",
"Sample ID":"UPAKI0001",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPAKI0002",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPAKI0003",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPALL0001",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPALL0002",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPALL0003",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPCON0001",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPCON0002",
"Factors":{"Acute Kidney Injury":"Pool"}
},
{
"Subject ID":"-",
"Sample ID":"UPCON0003",
"Factors":{"Acute Kidney Injury":"Pool"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"-"},

"TREATMENT":{"TREATMENT_SUMMARY":"-"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Frozen urine study samples were thawed on ice and vortexed for 30 seconds. Aliquots of 400 µL were transferred into BSI-labeled eppendorf tubes. Aliquots of 60 µL per study sample were also transferred into a 10 mL tube to generate pooled samples for QC during analysis, and 400 µL was transferred into BSI-labeled eppendorf tubes. D2O (230 µL) was added to each tube.  Chenomx Internal Standard solution (Chenomx ISTD, Edmonton, Alberta, Canada) contains 5mM 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS, Chemical Shift Indicator), 100 mM Imidazole (pH indicator), and 0.2% NaN3 (to inhibit bacterial growth) was added (70 µl) to the tubes. Tubes were vortexed for 30 seconds and centrifuged at 12000 rcf for 5min. A 200 µL aliquot of the supernatant was transferred into 3mm NMR tubes (Bruker-Biospin, Germany), which were kept on ice until data acquisition.  1H NMR spectra of urine samples were acquired on a Bruker Avance 950 MHz NMR spectrometer  (located at the David H. Murdock Research Institute at Kannapolis, NC, USA) using a 3 mm cryogenically cooled ATMA inverse probe and ambient temperature of 25?. A 1D NOESY presaturation pulse sequence (noesypr1d, [recycle delay (RD)-90°-t1-90°-tm-90°-acquire free induction decay (FID)]) was used for data acquisition. For each sample 64 transients were collected into 65k data points using a spectral width of 14.01 kHz (20.14 ppm), 2 s relaxation delay, 100 ms mixing time, and an acquisition time of 2.324 s per FID. The water resonance was suppressed using resonance irradiation during the relaxation delay and mixing time. NMR spectra were processed using Chenomx NMR Suite 7.51 Professional (Chenomx, Edmonton, Alberta, Canada) software.  Spectra were zero filled, and Fourier transformed after exponential multiplication with line broadening factor of 0.5. Phase and baseline of the spectra were manually corrected for each spectrum. Spectra were referenced internally to the DSS signal. The quality of each NMR spectrum was assessed for the level of noise and alignment of identified markers. Spectra were assessed for missing data and underwent quality checks.  NMR bins (0.50-9.0 ppm) were made after excluding DSS, water (4.68-4.88 ppm), and Imidazole (7.20-7.28 ppm) using bucket Integration with a 0.04 ppm bucket width. Integrals of each of the bins were normalized to total integral of each of the spectrum.  Frozen urine study samples were thawed on ice and vortexed for 30 seconds. Aliquots of 400 µL were transferred into BSI-labeled eppendorf tubes. Aliquots of 60 µL per study sample were also transferred into a 10 mL tube to generate pooled samples for QC during analysis, and 400 µL was transferred into BSI-labeled eppendorf tubes. D2O (230 µL) was added to each tube.  Chenomx Internal Standard solution (Chenomx ISTD, Edmonton, Alberta, Canada) contains 5mM 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS, Chemical Shift Indicator), 100 mM Imidazole (pH indicator), and 0.2% NaN3 (to inhibit bacterial growth) was added (70 µl) to the tubes. Tubes were vortexed for 30 seconds and centrifuged at 12000 rcf for 5min. A 200 µL aliquot of the supernatant was transferred into 3mm NMR tubes (Bruker-Biospin, Germany), which were kept on ice until data acquisition.  1H NMR spectra of urine samples were acquired on a Bruker Avance 950 MHz NMR spectrometer  (located at the David H. Murdock Research Institute at Kannapolis, NC, USA) using a 3 mm cryogenically cooled ATMA inverse probe and ambient temperature of 25?. A 1D NOESY presaturation pulse sequence (noesypr1d, [recycle delay (RD)-90°-t1-90°-tm-90°-acquire free induction decay (FID)]) was used for data acquisition. For each sample 64 transients were collected into 65k data points using a spectral width of 14.01 kHz (20.14 ppm), 2 s relaxation delay, 100 ms mixing time, and an acquisition time of 2.324 s per FID. The water resonance was suppressed using resonance irradiation during the relaxation delay and mixing time. NMR spectra were processed using Chenomx NMR Suite 7.51 Professional (Chenomx, Edmonton, Alberta, Canada) software.  Spectra were zero filled, and Fourier transformed after exponential multiplication with line broadening factor of 0.5. Phase and baseline of the spectra were manually corrected for each spectrum. Spectra were referenced internally to the DSS signal. The quality of each NMR spectrum was assessed for the level of noise and alignment of identified markers. Spectra were assessed for missing data and underwent quality checks.  NMR bins (0.50-9.0 ppm) were made after excluding DSS, water (4.68-4.88 ppm), and Imidazole (7.20-7.28 ppm) using bucket Integration with a 0.04 ppm bucket width. Integrals of each of the bins were normalized to total integral of each of the spectrum.","SAMPLEPREP_PROTOCOL_FILENAME":"RTI_NeonatalAKI_Metabolomics_Procedure.docx"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"-","INSTRUMENT_NAME":"-","COLUMN_NAME":"-"},

"ANALYSIS":{"LABORATORY_NAME":"RTI","ANALYSIS_TYPE":"NMR","SOFTWARE_VERSION":"Top Spin 3.2"},

"NM":{"INSTRUMENT_TYPE":"Bruker","NMR_EXPERIMENT_TYPE":"1D 1H","FIELD_FREQUENCY_LOCK":"Deuterium","STANDARD_CONCENTRATION":"0.5mM","SPECTROMETER_FREQUENCY":"950 MHz","NMR_PROBE":"cyrogenically cooled ATMA inverse probe","NMR_SOLVENT":"D2O","NMR_TUBE_SIZE":"3mm","SHIMMING_METHOD":"Gradient","PULSE_SEQUENCE":"NOESYpr1d","WATER_SUPPRESSION":"yes","PULSE_WIDTH":"19.9298","RECEIVER_GAIN":"4","OFFSET_FREQUENCY":"4468.3","CHEMICAL_SHIFT_REF_CPD":"formate","TEMPERATURE":"25 degrees celsius","NUMBER_OF_SCANS":"64","DUMMY_SCANS":"4","ACQUISITION_TIME":"1.73 seconds","SPECTRAL_WIDTH":"19.9298","NUM_DATA_POINTS_ACQUIRED":"65536","REAL_DATA_POINTS":"65536","LINE_BROADENING":"0.5","ZERO_FILLING":"yes","APODIZATION":"Lorentzian","BASELINE_CORRECTION_METHOD":"quad","INSTRUMENT_NAME":"Bruker Avance III"},

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