#METABOLOMICS WORKBENCH agil@ua.pt_20160503_094401 DATATRACK_ID:613 STUDY_ID:ST000398 ANALYSIS_ID:AN000635 PROJECT_ID:PR000311 VERSION 1 CREATED_ON May 13, 2016, 7:37 am #PROJECT PR:PROJECT_TITLE none PR:PROJECT_SUMMARY none PR:INSTITUTE University of Aveiro PR:DEPARTMENT CICECO-Department of Chemistry PR:LAST_NAME Gil PR:FIRST_NAME Ana PR:ADDRESS CICECO-Department of Chemistry, University of Aveiro PR:EMAIL agil@ua.pt PR:PHONE none #STUDY ST:STUDY_TITLE Metabolic profiling of maternal urine can aid clinical management of Gestational ST:STUDY_TITLE Diabetes Mellitus (GDM) ST:STUDY_TYPE Search for non-treated and treated GDM biomarkers in urine ST:STUDY_SUMMARY NMR metabolomics study of maternal urine of 1) GDM women at the time of ST:STUDY_SUMMARY diagnosis and before treatment, to define the urine metabolic profile of ST:STUDY_SUMMARY untreated GDM, and of 2) GDM women treated using diet control alone or with the ST:STUDY_SUMMARY addition of insulin, to identify treatment-resistant and treatment-responsive ST:STUDY_SUMMARY metabolic pathways and, hence, evaluate treatment efficacy, and 3) GDM treatment ST:STUDY_SUMMARY prediction at the time of diagnosis, with the aim of finding potential ST:STUDY_SUMMARY predictive markers of future treatment requirements based on each individual ST:STUDY_SUMMARY metabotype. ST:INSTITUTE University of Aveiro ST:DEPARTMENT CICECO-Department of Chemistry, University of Aveiro ST:LAST_NAME Gil ST:FIRST_NAME Ana ST:ADDRESS CICECO-Department of Chemistry, University of Aveiro ST:EMAIL agil@ua.pt ST:PHONE none ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 98 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 18-41 years SU:GENDER Female SU:HUMAN_RACE Caucasian #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - PU1253_09_26gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=35; Gestational age=26; BMI=17.3 SUBJECT_SAMPLE_FACTORS - PU1288_09_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=28; Gestational age=20; BMI=25.6 SUBJECT_SAMPLE_FACTORS - PU2T2_10_16gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=37; Gestational age=16; BMI=32 SUBJECT_SAMPLE_FACTORS - PU3T11_10_26gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=39; Gestational age=26; BMI=23.4 SUBJECT_SAMPLE_FACTORS - PU3T2_11_32gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=36; Gestational age=29; BMI=20.8 SUBJECT_SAMPLE_FACTORS - PU3T32_11_32gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=34; Gestational age=31; BMI=20.6 SUBJECT_SAMPLE_FACTORS - PU3T6_10_32gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=24; Gestational age=31; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU3T7_12_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=29; Gestational age=27; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU3T8_12_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=34; Gestational age=31; BMI=23.2 SUBJECT_SAMPLE_FACTORS - PU3T9_11_31gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=32; Gestational age=32; BMI=16.9 SUBJECT_SAMPLE_FACTORS - PU640_10_22gw_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=39; Gestational age=22; BMI=24.3 SUBJECT_SAMPLE_FACTORS - PU81_09_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=29; Gestational age=19; BMI=No_info SUBJECT_SAMPLE_FACTORS - PU848_06_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=39; Gestational age=19; BMI=23.6 SUBJECT_SAMPLE_FACTORS - PU895_06_1_1 group ID:Control group 1 | Treatment duration:NA Maternal age=36; Gestational age=21; BMI=21.2 SUBJECT_SAMPLE_FACTORS - PU_HDD3_11_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=28; Gestational age=27; BMI=17.6 SUBJECT_SAMPLE_FACTORS - PU_HDD3_12_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=39; Gestational age=24; BMI=35.8 SUBJECT_SAMPLE_FACTORS - PU_HDD5_12_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=34; Gestational age=26; BMI=20.7 SUBJECT_SAMPLE_FACTORS - PU_HDD8_11_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=30; Gestational age=missing information; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU_HDD9_11_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=34; Gestational age=27; BMI=missing information SUBJECT_SAMPLE_FACTORS - U_Dx11_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=33; Gestational age=26; BMI=missing information SUBJECT_SAMPLE_FACTORS - U_Dx13_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=32; Gestational age=26; BMI=29.4 SUBJECT_SAMPLE_FACTORS - U_Dx25_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=38; Gestational age=29; BMI=22.4 SUBJECT_SAMPLE_FACTORS - U_Dx26_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=41; Gestational age=26; BMI=25.2 SUBJECT_SAMPLE_FACTORS - U_Dx27_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=35; Gestational age=27; BMI=missing information SUBJECT_SAMPLE_FACTORS - U_Dx4_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=33; Gestational age=27; BMI=28.7 SUBJECT_SAMPLE_FACTORS - U_Dx5_15_1_1 group ID:Non treated-GDM, Diet-requiring | Treatment duration:NA Maternal age=35; Gestational age=26; BMI=23.6 SUBJECT_SAMPLE_FACTORS - PU_HDD10_11_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=41; Gestational age=16; BMI=30.9 SUBJECT_SAMPLE_FACTORS - PU_HDD1_11_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=40; Gestational age=24; BMI=30 SUBJECT_SAMPLE_FACTORS - PU_HDD1_12_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=38; Gestational age=26; BMI=21.3 SUBJECT_SAMPLE_FACTORS - PU_HDD2_12_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=32; Gestational age=26; BMI=28.3 SUBJECT_SAMPLE_FACTORS - PU_HDD5_11_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=28; Gestational age=28; BMI=20 SUBJECT_SAMPLE_FACTORS - U_Dx23_15_1_1 group ID:Non treated-GDM, Insulin-requiring | Treatment duration:NA Maternal age=36; Gestational age=29; BMI=24.2 SUBJECT_SAMPLE_FACTORS - PU3T10_11_35gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=32; Gestational age=35; BMI=19.92 SUBJECT_SAMPLE_FACTORS - PU3T11_11_39gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=26; Gestational age=39; BMI=24.65 SUBJECT_SAMPLE_FACTORS - PU3T17_11_37gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=33; Gestational age=37; BMI=19.1 SUBJECT_SAMPLE_FACTORS - PU3T18_11_39gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=22; Gestational age=39; BMI=24.73 SUBJECT_SAMPLE_FACTORS - PU3T1_12_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=34; Gestational age=31; BMI=21.3 SUBJECT_SAMPLE_FACTORS - PU3T21_11_37gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=37; Gestational age=37; BMI=23.6 SUBJECT_SAMPLE_FACTORS - PU3T22_11_37gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=38; Gestational age=37; BMI=20.55 SUBJECT_SAMPLE_FACTORS - PU3T24_11_38gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=28; Gestational age=38; BMI=22.26 SUBJECT_SAMPLE_FACTORS - PU3T25_11_32gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=20; Gestational age=32; BMI=21.08 SUBJECT_SAMPLE_FACTORS - PU3T26_11_33gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=32; Gestational age=33; BMI=20.83 SUBJECT_SAMPLE_FACTORS - PU3T27_11_38gw_2_1 group ID:Control group 2 | Treatment duration:NA Maternal age=31; Gestational age=38; BMI=24.02 SUBJECT_SAMPLE_FACTORS - PU3T2_11_32gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=28; Gestational age=32; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU3T30_11_35gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=38; Gestational age=35; BMI=22.86 SUBJECT_SAMPLE_FACTORS - PU3T32_11_32gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=31; Gestational age=32; BMI=20.58 SUBJECT_SAMPLE_FACTORS - PU3T34_11_31gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=24; Gestational age=31; BMI=34.38 SUBJECT_SAMPLE_FACTORS - PU3T39_11_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=30; Gestational age=32; BMI=27.73 SUBJECT_SAMPLE_FACTORS - PU3T3_11_39gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=36; Gestational age=39; BMI=23.36 SUBJECT_SAMPLE_FACTORS - PU3T43_11_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=35; Gestational age=37; BMI=22.66 SUBJECT_SAMPLE_FACTORS - PU3T51_11_2_1 group ID:Control group 2 | Treatment duration:NA Maternal age=37; Gestational age=36; BMI=24.46 SUBJECT_SAMPLE_FACTORS - PU3T5_11_32gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=30; Gestational age=32; BMI=29.4 SUBJECT_SAMPLE_FACTORS - PU3T6_10_32gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=33; Gestational age=32; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU3T7_12_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=30; Gestational age=30; BMI=21.8 SUBJECT_SAMPLE_FACTORS - PU3T8_11_29gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=36; Gestational age=27; BMI=31.24 SUBJECT_SAMPLE_FACTORS - PU3T8_12_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=29; Gestational age=27; BMI=31.24 SUBJECT_SAMPLE_FACTORS - PU3T9_11_31gw_2_1 group ID:Control group 2 | Treatment duration:NA Maternal age=34; Gestational age=31; BMI=16.91 SUBJECT_SAMPLE_FACTORS - PU1288_09_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=28; Gestational age=20; BMI=25.6 SUBJECT_SAMPLE_FACTORS - PU895_06_2_1 group ID:Control group 2 | Treatment duration:NA Maternal age=36; Gestational age=21; BMI=21.2 SUBJECT_SAMPLE_FACTORS - PU3T11_10_26gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=39; Gestational age=26; BMI=23.44 SUBJECT_SAMPLE_FACTORS - PU1253_09_26gw_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=35; Gestational age=26; BMI=17.3 SUBJECT_SAMPLE_FACTORS - PU1129_09_1_1 group ID:Control group 2 | Treatment duration:NA Maternal age=36; Gestational age=17; BMI=17.3 SUBJECT_SAMPLE_FACTORS - PU2T10_11_1_1 group ID:Diet treated-GDM | Treatment duration:12 Maternal age=18; Gestational age=24; BMI=18.13 SUBJECT_SAMPLE_FACTORS - PU2T11_11_3_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=29; Gestational age=26; BMI=22.51 SUBJECT_SAMPLE_FACTORS - PU2T811_1_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=27; Gestational age=27; BMI=27.1 SUBJECT_SAMPLE_FACTORS - PU3T14_11_1_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=23; Gestational age=38; BMI=22.7 SUBJECT_SAMPLE_FACTORS - PU3T2_12_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=31; Gestational age=27; BMI=23.34 SUBJECT_SAMPLE_FACTORS - PU3T40_11_1_1 group ID:Diet treated-GDM | Treatment duration:11 Maternal age=32; Gestational age=37; BMI=18.3 SUBJECT_SAMPLE_FACTORS - PU3T44_11_1_1 group ID:Diet treated-GDM | Treatment duration:9 Maternal age=39; Gestational age=34; BMI=27.73 SUBJECT_SAMPLE_FACTORS - PU3T46_11_1_1 group ID:Diet treated-GDM | Treatment duration:11 Maternal age=35; Gestational age=37; BMI=29.7 SUBJECT_SAMPLE_FACTORS - PU3T4_12_1_1 group ID:Diet treated-GDM | Treatment duration:13 Maternal age=35; Gestational age=38; BMI=21.78 SUBJECT_SAMPLE_FACTORS - PU3T5_10_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=32; Gestational age=35; BMI=21.6 SUBJECT_SAMPLE_FACTORS - PU668_09_1_1 group ID:Diet treated-GDM | Treatment duration:4 Maternal age=37; Gestational age=17; BMI=35.80 SUBJECT_SAMPLE_FACTORS - PUsc1010_3_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=35; Gestational age=38; BMI=31.3 SUBJECT_SAMPLE_FACTORS - PUsc1_11_1_1 group ID:Diet treated-GDM | Treatment duration:6 Maternal age=29; Gestational age=38; BMI=40.4 SUBJECT_SAMPLE_FACTORS - PUsc2010_1_1 group ID:Diet treated-GDM | Treatment duration:7 Maternal age=30; Gestational age=37; BMI=32.0 SUBJECT_SAMPLE_FACTORS - PUsc2110_1_1 group ID:Diet treated-GDM | Treatment duration:4 Maternal age=33; Gestational age=36; BMI=24.9 SUBJECT_SAMPLE_FACTORS - PUsc2210_1_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=33; Gestational age=37; BMI=21.9 SUBJECT_SAMPLE_FACTORS - PUsc2310_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=38; Gestational age=38; BMI=21.1 SUBJECT_SAMPLE_FACTORS - PUsc2410_1_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=33; Gestational age=35; BMI=missing information SUBJECT_SAMPLE_FACTORS - PUsc2610_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=32; Gestational age=30; BMI=24.8 SUBJECT_SAMPLE_FACTORS - PUsc2710_3_1 group ID:Diet treated-GDM | Treatment duration:3 Maternal age=41; Gestational age=37; BMI=26.6 SUBJECT_SAMPLE_FACTORS - PUsc2810_1_1 group ID:Diet treated-GDM | Treatment duration:7 Maternal age=28; Gestational age=36; BMI=missing information SUBJECT_SAMPLE_FACTORS - PUsc3010_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=28; Gestational age=34; BMI=22.9 SUBJECT_SAMPLE_FACTORS - PUsc310_2_1 group ID:Diet treated-GDM | Treatment duration:5 Maternal age=30; Gestational age=37; BMI=32.8 SUBJECT_SAMPLE_FACTORS - PUsc3210_1_1 group ID:Diet treated-GDM | Treatment duration:7 Maternal age=32; Gestational age=40; BMI=23.0 SUBJECT_SAMPLE_FACTORS - PUsc3410_1_1 group ID:Diet treated-GDM | Treatment duration:2 Maternal age=30; Gestational age=35; BMI=22.64 SUBJECT_SAMPLE_FACTORS - PUsc3610_1_1 group ID:Diet treated-GDM | Treatment duration:4 Maternal age=36; Gestational age=31; BMI=21.63 SUBJECT_SAMPLE_FACTORS - PUsc410_2_1 group ID:Diet treated-GDM | Treatment duration:5 Maternal age=30; Gestational age=39; BMI=27.53 SUBJECT_SAMPLE_FACTORS - PUsc710_3_1 group ID:Diet treated-GDM | Treatment duration:7 Maternal age=33; Gestational age=38; BMI=26.84 SUBJECT_SAMPLE_FACTORS - PUsc910_2_1 group ID:Insulin treated-GDM | Treatment duration:22 Maternal age=38; Gestational age=32; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU1106_09_Ins_2T_1_1 group ID:Insulin treated-GDM | Treatment duration:7 Maternal age=38; Gestational age=32; BMI=missing information SUBJECT_SAMPLE_FACTORS - PU3T38_11_1_1 group ID:Insulin treated-GDM | Treatment duration:6 Maternal age=39; Gestational age=28; BMI=32.5 SUBJECT_SAMPLE_FACTORS - PUsc110_2_1 group ID:Insulin treated-GDM | Treatment duration:12 Maternal age=30; Gestational age=26; BMI=44.7 SUBJECT_SAMPLE_FACTORS - PUsc210_2_1 group ID:Insulin treated-GDM | Treatment duration:6 Maternal age=23; Gestational age=38; BMI=28.1 SUBJECT_SAMPLE_FACTORS - PUsc2510_1_1 group ID:Insulin treated-GDM | Treatment duration:3 Maternal age=31; Gestational age=31; BMI=missing information SUBJECT_SAMPLE_FACTORS - PUsc610_2_1 group ID:Insulin treated-GDM | Treatment duration:9 Maternal age=33; Gestational age=20; BMI=41.02 SUBJECT_SAMPLE_FACTORS - PU3T41_11 group ID:Insulin treated-GDM | Treatment duration:14 Maternal age=missing information; Gestational age=38; BMI=missing information #COLLECTION CO:COLLECTION_SUMMARY Urine samples were collected at routine medical appointments and diabetes CO:COLLECTION_SUMMARY counselling appointments, for independent groups of women in their 2nd and 3rd CO:COLLECTION_SUMMARY trimesters of pregnancy. Samples were collected under ethical approval of the CO:COLLECTION_SUMMARY Hospital Center of Coimbra (Refs.18/04 and 29/09) and informed consents were CO:COLLECTION_SUMMARY obtained from each woman. CO:SAMPLE_TYPE Urine CO:COLLECTION_LOCATION Maternity Bissaya Barreto, Coimbra, Portugal CO:COLLECTION_TIME Non-fasting, during morning CO:VOLUMEORAMOUNT_COLLECTED 50 mL CO:STORAGE_CONDITIONS -80ºC CO:ADDITIVES No #TREATMENT TR:TREATMENT_SUMMARY Subjects were treated with diet or insulin TR:TREATMENT_COMPOUND Insulin #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Before analysis, samples were thawed and 800 ?L were centrifuged (4500g, 5 SP:SAMPLEPREP_SUMMARY min). Then, 60 ?L of 1.5 M phosphate buffer pH 7 in D2O, 0.1% SP:SAMPLEPREP_SUMMARY Na+/3-trimethylsilyl-propionate (TSP) were added to 540 ?L of supernatant, SP:SAMPLEPREP_SUMMARY followed by pH readjustment to 7.00±0.02 with KOD (4 M) or DCl (4 M). The SP:SAMPLEPREP_SUMMARY mixture was centrifuged (4500 g, 5 min) and 550 ?L transferred to 5 mm NMR SP:SAMPLEPREP_SUMMARY tubes. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE NMR AN:LABORATORY_NAME CICECO metabolomics group AN:SOFTWARE_VERSION Topspin 3.2 AN:ANALYSIS_PROTOCOL_FILE noesypr1d #NMR NM:INSTRUMENT_NAME Bruker Avance DRX 500 NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:NMR_COMMENTS Standard experiment (noesypr1d) NM:FIELD_FREQUENCY_LOCK Deuterium NM:SPECTROMETER_FREQUENCY 500 MHz NM:NMR_PROBE BBI NM:NMR_SOLVENT D2O+H2O NM:NMR_TUBE_SIZE 5 mm NM:SHIMMING_METHOD Automatic NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION presaturation NM:RECEIVER_GAIN 32 NM:CHEMICAL_SHIFT_REF_CPD TSP NM:TEMPERATURE 300 K NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 4 NM:ACQUISITION_TIME 3.25 s NM:RELAXATION_DELAY 32 NM:SPECTRAL_WIDTH 20.16 ppm NM:NUM_DATA_POINTS_ACQUIRED 64 k NM:REAL_DATA_POINTS 64 k NM:LINE_BROADENING 0.3 Hz NM:BASELINE_CORRECTION_METHOD manual NM:CHEMICAL_SHIFT_REF_STD TSP (0.0 ppm) NM:BINNED_INCREMENT full resolution NM:BINNED_DATA_EXCLUDED_RANGE 4.60-5.05 ppm NM:NMR_RESULTS_FILE ST000398_AN000635_Results.txt UNITS:ppm #END