#METABOLOMICS WORKBENCH yli_20230322_105942 DATATRACK_ID:3806 STUDY_ID:ST002533 ANALYSIS_ID:AN004168 PROJECT_ID:PR001629 VERSION 1 CREATED_ON March 24, 2023, 8:42 am #PROJECT PR:PROJECT_TITLE Untargeted Metabolomics on First Trimester Serum Implicates Metabolic PR:PROJECT_TITLE Perturbations Associated with BMI in Development of Hypertensive Disorders: A PR:PROJECT_TITLE Discovery Study PR:PROJECT_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics PR:PROJECT_SUMMARY Body mass index (BMI) in early pregnancy is a critical risk factor for PR:PROJECT_SUMMARY hypertensive disorders of pregnancy (HDP). The pathobiology of the interplay PR:PROJECT_SUMMARY between BMI and HDP is not fully understood and represents the focus of this PR:PROJECT_SUMMARY investigation. BMI and 1st-trimester serum samples were obtained from the Global PR:PROJECT_SUMMARY Alliance to Prevent Prematurity and Stillbirth repository for 154 women (105 PR:PROJECT_SUMMARY without HDP and 49 with HDP). Metabotyping was conducted using PR:PROJECT_SUMMARY ultra-high-performance liquid-chromatography high-resolution mass spectrometry PR:PROJECT_SUMMARY (UHPLC HR-MS). Regression models were used to determine metabolites and pathway PR:PROJECT_SUMMARY perturbations associated with BMI in women with and without HDP, and to PR:PROJECT_SUMMARY determine metabolites and pathway perturbations associated with HDP for women in PR:PROJECT_SUMMARY categories of obese, overweight, and normal weight based on the 1st trimester PR:PROJECT_SUMMARY BMI. This study will lay the groundwork for larger studies of predictive markers PR:PROJECT_SUMMARY and biological pathways leading to infant morbidity and mortality. PR:INSTITUTE Tulane University PR:DEPARTMENT Department of Epidemiology PR:LAST_NAME Harville PR:FIRST_NAME Emily PR:ADDRESS Department of Epidemiology, Tulane University School of Public Health and PR:ADDRESS Tropical Medicine, 1440 Canal Street, Suite 2001, New Orleans, LA, 70112, USA. PR:EMAIL harville@tulane.edu PR:PHONE 504-988-7327 PR:FUNDING_SOURCE R21 #STUDY ST:STUDY_TITLE Untargeted Metabolomics on First Trimester Serum Implicates Metabolic ST:STUDY_TITLE Perturbations Associated with BMI in Development of Hypertensive Disorders: A ST:STUDY_TITLE Discovery Study ST:STUDY_SUMMARY Body mass index (BMI) in early pregnancy is a critical risk factor for ST:STUDY_SUMMARY hypertensive disorders of pregnancy (HDP). The pathobiology of the interplay ST:STUDY_SUMMARY between BMI and HDP is not fully understood and represents the focus of this ST:STUDY_SUMMARY investigation. BMI and 1st-trimester serum samples were obtained from the Global ST:STUDY_SUMMARY Alliance to Prevent Prematurity and Stillbirth repository for 154 women (105 ST:STUDY_SUMMARY without HDP and 49 with HDP). Metabotyping was conducted using ST:STUDY_SUMMARY ultra-high-performance liquid-chromatography high-resolution mass spectrometry ST:STUDY_SUMMARY (UHPLC HR-MS). Regression models were used to determine metabolites and pathway ST:STUDY_SUMMARY perturbations associated with BMI in women with and without HDP, and to ST:STUDY_SUMMARY determine metabolites and pathway perturbations associated with HDP for women in ST:STUDY_SUMMARY categories of obese, overweight, and normal weight based on the 1st trimester ST:STUDY_SUMMARY BMI. This study will lay the groundwork for larger studies of predictive markers ST:STUDY_SUMMARY and biological pathways leading to infant morbidity and mortality. ST:INSTITUTE University of North Carolina at Chapel Hill ST:DEPARTMENT Nutrition ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 500 Laureate Way, Kannapolis, NC 28081 ST:EMAIL susan_sumner@unc.edu ST:PHONE 704-250-5066 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 154 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - S_100 Condition:Without HDP BMI_cat=normal; Sample type=study sample; RAW_FILE_NAME=S_100 SUBJECT_SAMPLE_FACTORS - S_102 Condition:Without HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_102 SUBJECT_SAMPLE_FACTORS - S_103 Condition:HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_103 SUBJECT_SAMPLE_FACTORS - S_104 Condition:HDP BMI_cat=normal; Sample type=study sample; RAW_FILE_NAME=S_104 SUBJECT_SAMPLE_FACTORS - S_106 Condition:Without HDP BMI_cat=normal; 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Sample type=study sample; RAW_FILE_NAME=S_83 SUBJECT_SAMPLE_FACTORS - S_84 Condition:Without HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_84 SUBJECT_SAMPLE_FACTORS - S_85 Condition:HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_85 SUBJECT_SAMPLE_FACTORS - S_86 Condition:Without HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_86 SUBJECT_SAMPLE_FACTORS - S_87 Condition:Without HDP BMI_cat=normal; Sample type=study sample; RAW_FILE_NAME=S_87 SUBJECT_SAMPLE_FACTORS - S_89 Condition:HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_89 SUBJECT_SAMPLE_FACTORS - S_90 Condition:HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_90 SUBJECT_SAMPLE_FACTORS - S_91 Condition:Without HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_91 SUBJECT_SAMPLE_FACTORS - S_92 Condition:Without HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_92 SUBJECT_SAMPLE_FACTORS - S_94 Condition:Without HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_94 SUBJECT_SAMPLE_FACTORS - S_95 Condition:HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_95 SUBJECT_SAMPLE_FACTORS - S_96 Condition:Without HDP BMI_cat=overweight; Sample type=study sample; RAW_FILE_NAME=S_96 SUBJECT_SAMPLE_FACTORS - S_98 Condition:HDP BMI_cat=obese; Sample type=study sample; RAW_FILE_NAME=S_98 SUBJECT_SAMPLE_FACTORS - S_99 Condition:Without HDP BMI_cat=normal; Sample type=study sample; RAW_FILE_NAME=S_99 SUBJECT_SAMPLE_FACTORS - SP_1 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_1 SUBJECT_SAMPLE_FACTORS - SP_10 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_10 SUBJECT_SAMPLE_FACTORS - SP_11 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_11 SUBJECT_SAMPLE_FACTORS - SP_12 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_12 SUBJECT_SAMPLE_FACTORS - SP_13 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_13 SUBJECT_SAMPLE_FACTORS - SP_14 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_14 SUBJECT_SAMPLE_FACTORS - SP_15 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_15 SUBJECT_SAMPLE_FACTORS - SP_16 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_16 SUBJECT_SAMPLE_FACTORS - SP_17 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_17 SUBJECT_SAMPLE_FACTORS - SP_18 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_18 SUBJECT_SAMPLE_FACTORS - SP_19 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_19 SUBJECT_SAMPLE_FACTORS - SP_2 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_2 SUBJECT_SAMPLE_FACTORS - SP_20 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_20 SUBJECT_SAMPLE_FACTORS - SP_21 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_21 SUBJECT_SAMPLE_FACTORS - SP_23 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_23 SUBJECT_SAMPLE_FACTORS - SP_23_2 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_23_2 SUBJECT_SAMPLE_FACTORS - SP_23_3 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_23_3 SUBJECT_SAMPLE_FACTORS - SP_3 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_3 SUBJECT_SAMPLE_FACTORS - SP_4 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_4 SUBJECT_SAMPLE_FACTORS - SP_5 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_5 SUBJECT_SAMPLE_FACTORS - SP_6 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_6 SUBJECT_SAMPLE_FACTORS - SP_7 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_7 SUBJECT_SAMPLE_FACTORS - SP_8 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_8 SUBJECT_SAMPLE_FACTORS - SP_9 Condition:N/A BMI_cat=N/A; Sample type=study pool; RAW_FILE_NAME=SP_9 #COLLECTION CO:COLLECTION_SUMMARY N/A CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were stored at -80 °C in the Global Alliance to Prevent Prematurity and SP:SAMPLEPREP_SUMMARY Stillbirth (GAPPS) repository before being shipped (on dry ice) to Nutrition SP:SAMPLEPREP_SUMMARY Research Institute, UNC-CH, for metabolomics analysis. Serum samples were thawed SP:SAMPLEPREP_SUMMARY at 4 °C overnight. Samples were vortexed via a multiple-tube vortex mixer for 2 SP:SAMPLEPREP_SUMMARY min at 5000 rpm and then sat on ice for 10 min before sample preparation. SP:SAMPLEPREP_SUMMARY Quality control samples (QC pools) were made by pooling 7-µL serum from each SP:SAMPLEPREP_SUMMARY parent sample (if sufficient volume is available). An aliquot of the sample SP:SAMPLEPREP_SUMMARY (50-µL), including the study sample and QC pool, was transferred into a new SP:SAMPLEPREP_SUMMARY pre-labeled tube and mixed with 400-µL methanol containing 500 ng/ml SP:SAMPLEPREP_SUMMARY L-tryptophan-d5, vortexed at 5,000 rpm for 2 min, for protein precipitation. All SP:SAMPLEPREP_SUMMARY samples were centrifuged at 16, 000 rcf for 10 min at 4°C. The supernatant SP:SAMPLEPREP_SUMMARY (350-uL) was dried by a SpeedVac overnight. The dried extracts were SP:SAMPLEPREP_SUMMARY reconstituted with 100 µl water-methanol (95:5, v/v) by thoroughly mixing on SP:SAMPLEPREP_SUMMARY multiple tube vortex mixer for 10 min at 5000 rpm and centrifuging at 4°C for SP:SAMPLEPREP_SUMMARY 10 min at 16,000 rcf. The supernatant (about 100 µL) was transferred to SP:SAMPLEPREP_SUMMARY pre-labeled autosampler vials for data acquisition by LC-MS. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Vortex with methanol containing 500ng/ml tryptophan-d5 as internal standard SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Water-Methanol (95:5, v/v) SP:SAMPLE_SPIKING Tryptophan-d5 stock solution at 500 ng/mL #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.1% formic acid CH:FLOW_GRADIENT " Time(min) Flow Rate %A %B Curve 1. 0 0.4 99.0 1.0 5 2. 1.00 0.4 99.0 1.0 5 3. CH:FLOW_GRADIENT 16.00 0.4 1.0 99.0 5 4. 19.00 0.4 1.0 99.0 5 5. 19.50 0.4 99.0 1.0 5 " CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50 CH:INJECTION_TEMPERATURE 8 CH:INTERNAL_STANDARD Tryptophan-d5 CH:ANALYTICAL_TIME 22 CH:WEAK_WASH_SOLVENT_NAME 10% methanol/90% water; 0.1% formic acid CH:STRONG_WASH_SOLVENT_NAME 75% 2-Propanol/25% Water; 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME UNC Chapel Hill AN:OPERATOR_NAME Yuan Li AN:DETECTOR_TYPE Orbitrap AN:SOFTWARE_VERSION Xcalibur 4.1.31.9 AN:ACQUISITION_DATE 7/9/2018 #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Xcalibur 4.1.31.9 for data acquisition; Progenesis QI 2.4 for data preprocessing MS:CAPILLARY_TEMPERATURE 275 C MS:COLLISION_ENERGY 20-45, ramp MS:FRAGMENTATION_METHOD CID MS:ION_SPRAY_VOLTAGE 3.5 kV MS:IONIZATION ES+ MS:MASS_ACCURACY 5 ppm MS:DATAFORMAT Profile MS:DESOLVATION_GAS_FLOW 45 MS:DESOLVATION_TEMPERATURE 325 C MS:MS_RESULTS_FILE ST002533_AN004168_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #END