#METABOLOMICS WORKBENCH yli_20220322_131326_mwtab.txt DATATRACK_ID:3134 STUDY_ID:ST002118 ANALYSIS_ID:AN003466 PROJECT_ID:PR001343 VERSION 1 CREATED_ON March 28, 2022, 1:20 pm #PROJECT PR:PROJECT_TITLE Exposures to Metals in Pregnant Women and the Impact on Fetal Development and PR:PROJECT_TITLE Birth Outcomes in Suriname PR:PROJECT_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics PR:PROJECT_SUMMARY The Caribbean Consortium for Environmental and Occupational Health, a NIH-funded PR:PROJECT_SUMMARY integrated research and research training program, started in 2015. The research PR:PROJECT_SUMMARY component is a population-based prospective longitudinal environmental PR:PROJECT_SUMMARY epidemiologic cohort study addressing the potential adverse impact of chemical PR:PROJECT_SUMMARY and non-chemical environmental exposures in mother/child dyads in Suriname. The PR:PROJECT_SUMMARY study determines associations between exposures to neurotoxicants (metals and PR:PROJECT_SUMMARY pesticides) and essential elements and non-chemical stressors in pregnant women PR:PROJECT_SUMMARY and the impact on birth and neurodevelopmental outcomes. The study population PR:PROJECT_SUMMARY consists of culturally diverse pregnant women (n=1143; ages: 16-49 years) and PR:PROJECT_SUMMARY their babies/children (n=1069). Data collection takes place twice prenatally, at PR:PROJECT_SUMMARY birth, 12, 36, and 48 months. Through HHEAR, targeted and untargeted PR:PROJECT_SUMMARY (metabolomics) analyses will characterize exposure to metals in a sub-cohort of PR:PROJECT_SUMMARY pregnant women for whom exposure data are not yet available. This expanded PR:PROJECT_SUMMARY exposure analysis will enable a more comprehensive cumulative risk assessment of PR:PROJECT_SUMMARY adverse birth and neurodevelopmental outcomes in the overall cohort. PR:INSTITUTE NC HHEAR Hub PR:DEPARTMENT Untargeted Analysis PR:LABORATORY Sumner Lab PR:LAST_NAME Li PR:FIRST_NAME Yuan PR:ADDRESS Nutrition Research Institute, UNC-CH,500 Laureate Way, Kannapolis, NC 28081 PR:EMAIL yuanyli4@unc.edu PR:PHONE 984-377-0693 PR:FUNDING_SOURCE The Caribbean Consortium for Environmental and Occupational Health is funded by PR:FUNDING_SOURCE the Fogarty International Center of the National Institutes of Health PR:FUNDING_SOURCE (U01TW010087, U2RTW010104). Untargeted metabolomics analyses were conducted at PR:FUNDING_SOURCE the North Carolina Human Health Exposure Analysis Resource Hub: Research PR:FUNDING_SOURCE Triangle Institute: Fennell T, University of North Carolina at Chapel Hill: PR:FUNDING_SOURCE Sumner S, University of North Carolina at Charlotte: Du X (U2C ES030857), and PR:FUNDING_SOURCE support provided by the Human Health Exposure Analysis Resource Coordinating PR:FUNDING_SOURCE Center: Westat, Inc.: O’Brien B (U24 ES026539), and the Human Health Exposure PR:FUNDING_SOURCE Analysis Data Center: Icahn School of Medicine at Mount Sinai: Teitelbaum S PR:FUNDING_SOURCE (U2CES026555) #STUDY ST:STUDY_TITLE Exposures to Metals in Pregnant Women and the Impact on Fetal Development and ST:STUDY_TITLE Birth Outcomes in Suriname ST:STUDY_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics ST:STUDY_SUMMARY The Caribbean Consortium for Environmental and Occupational Health, a NIH-funded ST:STUDY_SUMMARY integrated research and research training program, started in 2015. The research ST:STUDY_SUMMARY component is a population-based prospective longitudinal environmental ST:STUDY_SUMMARY epidemiologic cohort study addressing the potential adverse impact of chemical ST:STUDY_SUMMARY and non-chemical environmental exposures in mother/child dyads in Suriname. The ST:STUDY_SUMMARY study determines associations between exposures to neurotoxicants (metals and ST:STUDY_SUMMARY pesticides) and essential elements and non-chemical stressors in pregnant women ST:STUDY_SUMMARY and the impact on birth and neurodevelopmental outcomes. The study population ST:STUDY_SUMMARY consists of culturally diverse pregnant women (n=1143; ages: 16-49 years) and ST:STUDY_SUMMARY their babies/children (n=1069). Data collection takes place twice prenatally, at ST:STUDY_SUMMARY birth, 12, 36, and 48 months. Through HHEAR, targeted and untargeted ST:STUDY_SUMMARY (metabolomics) analyses will characterize exposure to metals in a sub-cohort of ST:STUDY_SUMMARY pregnant women for whom exposure data are not yet available. This expanded ST:STUDY_SUMMARY exposure analysis will enable a more comprehensive cumulative risk assessment of ST:STUDY_SUMMARY adverse birth and neurodevelopmental outcomes in the overall cohort. ST:INSTITUTE University of Pittsburgh ST:DEPARTMENT Department of Environmental and Occupational Health ST:LAST_NAME Lichtveld ST:FIRST_NAME Maureen ST:ADDRESS 130 DeSoto Street, University of Pittsburgh, Pittsburgh, PA 15261 ST:EMAIL mlichtve@pitt.edu ST:PHONE 412-624-6818 ST:TOTAL_SUBJECTS 668 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Lich_S_1 Sample Type:Study Sample HHEAR ID=H-2GNY8-S-00; RAW_FILE_NAME=Lich_S_1 SUBJECT_SAMPLE_FACTORS - Lich_S_2 Sample Type:Study Sample HHEAR ID=H-2GP06-S-00; RAW_FILE_NAME=Lich_S_2 SUBJECT_SAMPLE_FACTORS - Lich_S_3 Sample Type:Study Sample HHEAR ID=H-2GP14-S-00; RAW_FILE_NAME=Lich_S_3 SUBJECT_SAMPLE_FACTORS - Lich_S_4 Sample Type:Study Sample HHEAR ID=H-2GP22-S-00; RAW_FILE_NAME=Lich_S_4 SUBJECT_SAMPLE_FACTORS - Lich_S_5 Sample Type:Study Sample HHEAR ID=H-2GP30-S-00; 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RAW_FILE_NAME=Lich_HHEAR_57 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_58 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_58 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_59 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_59 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_60 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_60 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_61 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_61 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_62 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_62 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_63 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_63 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_64 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_64 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_65 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_65 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_66 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_66 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_67 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_67 SUBJECT_SAMPLE_FACTORS - Lich_HHEAR_68 Sample Type:HHEAR Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_HHEAR_68 SUBJECT_SAMPLE_FACTORS - Lich_NIST_1 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_1 SUBJECT_SAMPLE_FACTORS - Lich_NIST_2 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_2 SUBJECT_SAMPLE_FACTORS - Lich_NIST_3 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_3 SUBJECT_SAMPLE_FACTORS - Lich_NIST_4 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_4 SUBJECT_SAMPLE_FACTORS - Lich_NIST_5 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_5 SUBJECT_SAMPLE_FACTORS - Lich_NIST_6 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_6 SUBJECT_SAMPLE_FACTORS - Lich_NIST_7 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_7 SUBJECT_SAMPLE_FACTORS - Lich_NIST_8 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_8 SUBJECT_SAMPLE_FACTORS - Lich_NIST_9 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_9 SUBJECT_SAMPLE_FACTORS - Lich_NIST_10 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_10 SUBJECT_SAMPLE_FACTORS - Lich_NIST_11 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_11 SUBJECT_SAMPLE_FACTORS - Lich_NIST_12 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_12 SUBJECT_SAMPLE_FACTORS - Lich_NIST_13 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_13 SUBJECT_SAMPLE_FACTORS - Lich_NIST_14 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_14 SUBJECT_SAMPLE_FACTORS - Lich_NIST_15 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_15 SUBJECT_SAMPLE_FACTORS - Lich_NIST_16 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_16 SUBJECT_SAMPLE_FACTORS - Lich_NIST_17 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_17 SUBJECT_SAMPLE_FACTORS - Lich_NIST_18 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_18 SUBJECT_SAMPLE_FACTORS - Lich_NIST_19 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_19 SUBJECT_SAMPLE_FACTORS - Lich_NIST_20 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_20 SUBJECT_SAMPLE_FACTORS - Lich_NIST_21 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_21 SUBJECT_SAMPLE_FACTORS - Lich_NIST_22 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_22 SUBJECT_SAMPLE_FACTORS - Lich_NIST_23 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_23 SUBJECT_SAMPLE_FACTORS - Lich_NIST_24 Sample Type:NIST Reference Material HHEAR ID=N/A; RAW_FILE_NAME=Lich_NIST_24 #COLLECTION CO:COLLECTION_SUMMARY The Caribbean Consortium for Environmental and Occupational Health, a NIH-funded CO:COLLECTION_SUMMARY integrated research and research training program, started in 2015. The research CO:COLLECTION_SUMMARY component is a population-based prospective longitudinal environmental CO:COLLECTION_SUMMARY epidemiologic cohort study addressing the potential adverse impact of chemical CO:COLLECTION_SUMMARY and non-chemical environmental exposures in mother/child dyads in Suriname. The CO:COLLECTION_SUMMARY study determines associations between exposures to neurotoxicants (metals and CO:COLLECTION_SUMMARY pesticides) and essential elements and non-chemical stressors in pregnant women CO:COLLECTION_SUMMARY and the impact on birth and neurodevelopmental outcomes. The study population CO:COLLECTION_SUMMARY consists of culturally diverse pregnant women (n=1143; ages: 16-49 years) and CO:COLLECTION_SUMMARY their babies/children (n=1069). Data collection takes place twice prenatally, at CO:COLLECTION_SUMMARY birth, 12, 36, and 48 months. Through HHEAR, targeted and untargeted CO:COLLECTION_SUMMARY (metabolomics) analyses will characterize exposure to metals in a sub-cohort of CO:COLLECTION_SUMMARY pregnant women for whom exposure data are not yet available. This expanded CO:COLLECTION_SUMMARY exposure analysis will enable a more comprehensive cumulative risk assessment of CO:COLLECTION_SUMMARY adverse birth and neurodevelopmental outcomes in the overall cohort. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Study serum samples (50 µL) and total study pool samples (50 µL) were prepared SP:SAMPLEPREP_SUMMARY and shipped from Tulane Univeristy to the NC HHEAR Hub on dry ice. Aliquots of SP:SAMPLEPREP_SUMMARY HHEAR reference plasma (50 µL each) and NIST serum (909C) reference material SP:SAMPLEPREP_SUMMARY (50 µL each) were provided by the NC HHEAR Hub. All samples were stored at SP:SAMPLEPREP_SUMMARY -80° C until lab analysis. All samples were thawed at 4 °C overnight a day SP:SAMPLEPREP_SUMMARY before sample preparation. The same volume (50 µL) of LC-MS grade water was SP:SAMPLEPREP_SUMMARY used as blank. Samples, including study samples, total study pool samples, HHEAR SP:SAMPLEPREP_SUMMARY reference material, NIST reference material, and blanks were mixed with 400 µL SP:SAMPLEPREP_SUMMARY methanol containing 500 ng/mL tryptophan-d5 as internal standard and vortexed by SP:SAMPLEPREP_SUMMARY a multiple tube vortex mixer for 2 min at 5000 rpm in room temperature. All SP:SAMPLEPREP_SUMMARY samples were centrifuged at 16,000 rcf for 10 min at 4°C. The supernatant (350 SP:SAMPLEPREP_SUMMARY µL) was transferred into a pre-labeled 2.0 mL Lo-bind Eppendorf tube, and then SP:SAMPLEPREP_SUMMARY dried by a SpeedVac overnight. For immediate analysis, 100 µL of water-methanol SP:SAMPLEPREP_SUMMARY solution (95:5, v/v) was used to reconstitute the dried extracts, and the SP:SAMPLEPREP_SUMMARY samples were thoroughly mixed on a multiple tube vortex mixer for 10 min at 5000 SP:SAMPLEPREP_SUMMARY rpm at room temperature. All samples were centrifuged at 4°C for 10 min at SP:SAMPLEPREP_SUMMARY 16,000 rcf. The supernatant was transferred to pre-labeled autosampler vials for SP:SAMPLEPREP_SUMMARY 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_SUMMARY Reverse phase CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Acquity UPLC HSS T3 C18 (2.1 X 100 mm, 1.8 µm) 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 6. 22.00 CH:FLOW_GRADIENT 0.4 99.0 1.0 5 CH:FLOW_RATE 0.4 ml/min CH:COLUMN_TEMPERATURE 50 CH:SOLVENT_A Water with 0.1% Formic Acid CH:SOLVENT_B Methanol with 0.1% Formic Acid CH:COLUMN_PRESSURE 6000-10000 psi CH:INJECTION_TEMPERATURE 8 CH:INTERNAL_STANDARD Tryptophan-d5 CH:ANALYTICAL_TIME 22 min CH:RANDOMIZATION_ORDER Randomized #ANALYSIS AN:ANALYSIS_TYPE MS #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 Instrument: Thermo Q Exactive HFx Software: Xcalibur 4.1.31.9 for data MS:MS_COMMENTS acquisition; Progenesis QI 2.1 for data preprocessing MS:CAPILLARY_TEMPERATURE 320 °C MS:COLLISION_ENERGY 20-45, ramp MS:COLLISION_GAS N2 MS:DRY_GAS_FLOW 55 MS:DRY_GAS_TEMP 400°C MS:FRAGMENTATION_METHOD CID MS:MASS_ACCURACY 5 ppm MS:SPRAY_VOLTAGE 3.5 KV MS:DATAFORMAT Profile MS:DESOLVATION_GAS_FLOW 55 MS:MS_RESULTS_FILE ST002118_AN003466_Results.txt UNITS:Area Has m/z:Yes Has RT:Yes RT units:Minutes #END