#METABOLOMICS WORKBENCH yli_20220207_083654 DATATRACK_ID:3067 STUDY_ID:ST002103 ANALYSIS_ID:AN003437 VERSION 1 CREATED_ON 03-14-2022 #PROJECT PR:PROJECT_TITLE NC HHEAR Hub Pilot Study within the HHEAR Consortium PR:PROJECT_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics PR:PROJECT_SUMMARY This data generation, and subsequent data analysis was conducted by the NC HHEAR PR:PROJECT_SUMMARY Hub as part of a larger HHEAR Consortium Pilot Study. A goal of this study to PR:PROJECT_SUMMARY compare the metabolite identifications and annotations provided by HHEAR PR:PROJECT_SUMMARY Consortium Laboratories as well as non-HHEAR Consortium Laboratories. Urine PR:PROJECT_SUMMARY samples were provided by the Duke HHEAR Hub. This included pools of 3 spot PR:PROJECT_SUMMARY urines collected over 48 hours, which were selected based on maximum overlap of PR:PROJECT_SUMMARY collected data on other exposure matrices (targeted PFAS panel (serum), passive PR:PROJECT_SUMMARY air sampling, wristband data). Dr. Yuan Li of the NC HHEAR Hub had primary PR:PROJECT_SUMMARY responsibility for the generation of the untargeted data. PR:INSTITUTE NC HHEAR Hub PR:DEPARTMENT Untargeted Analysis PR:LABORATORY Sumner Lab PR:LAST_NAME Sumner PR:FIRST_NAME Susan PR:ADDRESS Nutrition Research Institute, UNC-CH,500 Laureate Way, Kannapolis, NC 28081 PR:EMAIL susan_sumner@unc.edu PR:PHONE 919-622-4456 PR:DOI http://dx.doi.org/10.21228/M8J980 PR:CONTRIBUTORS North Carolina Human Health Exposure Analysis Resource Hub: Research Triangle PR:CONTRIBUTORS Institute: Fennell T, University of North Carolina at Chapel Hill: Sumner S, PR:CONTRIBUTORS University of North Carolina at Charlotte: Du X; U2C ES030857 #STUDY ST:STUDY_TITLE NC HHEAR Hub Pilot Study within the HHEAR Consortium ST:STUDY_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics ST:STUDY_SUMMARY This data generation, and subsequent data analysis was conducted by the NC HHEAR ST:STUDY_SUMMARY Hub as part of a larger HHEAR Consortium Pilot Study. A goal of this study to ST:STUDY_SUMMARY compare the metabolite identifications and annotations provided by HHEAR ST:STUDY_SUMMARY Consortium Laboratories as well as non-HHEAR Consortium Laboratories. Urine ST:STUDY_SUMMARY samples were provided by the Duke HHEAR Hub. This included pools of 3 spot ST:STUDY_SUMMARY urines collected over 48 hours, which were selected based on maximum overlap of ST:STUDY_SUMMARY collected data on other exposure matrices (targeted PFAS panel (serum), passive ST:STUDY_SUMMARY air sampling, wristband data). Dr. Yuan Li of the NC HHEAR Hub had primary ST:STUDY_SUMMARY responsibility for the generation of the untargeted data. ST:INSTITUTE University of North Carolina at Chapel Hill ST:DEPARTMENT Nutrition Research Institute ST:LABORATORY Untargeted Resource Laboratory for the NC HHEAR Hub ST:LAST_NAME Li ST:FIRST_NAME Yuan ST:ADDRESS Nutrition Research Institute, UNC-CH, 500 Laureate Way, Kannapolis, NC 28081 ST:EMAIL yuanyli4@unc.edu ST:PHONE 984-377-0693 ST:SUBMIT_DATE 2022-02-07 #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]Additional sample data SUBJECT_SAMPLE_FACTORS - - Sample Type:- HHEAR-ECHO ID=-; RAW_FILE_NAME=Positive Mode; RAW_FILE_NAME=Negative Mode SUBJECT_SAMPLE_FACTORS - B_1 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_1_neg SUBJECT_SAMPLE_FACTORS - B_2 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_2_neg SUBJECT_SAMPLE_FACTORS - B_3 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_3; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_1_neg SUBJECT_SAMPLE_FACTORS - B_4 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_4; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_2_neg SUBJECT_SAMPLE_FACTORS - B_5 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_5; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_1_neg SUBJECT_SAMPLE_FACTORS - B_6 Sample Type:Blank HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_6; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_B_2_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H1_1 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_1_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H1_2 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_2_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H1_3 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_3; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H1_3_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H2_1 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_1_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H2_2 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_2_neg SUBJECT_SAMPLE_FACTORS - HHEAR_H2_3 Sample Type:HHEAR reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_3; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_HHEAR_H2_3_neg SUBJECT_SAMPLE_FACTORS - NIST_3672_1 Sample Type:NIST reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3672_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3672_1_neg SUBJECT_SAMPLE_FACTORS - NIST_3672_2 Sample Type:NIST reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3672_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3672_2_neg SUBJECT_SAMPLE_FACTORS - NIST_3673_1 Sample Type:NIST reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3673_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3673_1_neg SUBJECT_SAMPLE_FACTORS - NIST_3673_2 Sample Type:NIST reference material HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3673_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_NIST_3673_2_neg SUBJECT_SAMPLE_FACTORS - SP_1 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_1_neg SUBJECT_SAMPLE_FACTORS - SP_2 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_2_neg SUBJECT_SAMPLE_FACTORS - SP_3 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_3; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_3_neg SUBJECT_SAMPLE_FACTORS - SP_4 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_4; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_4_neg SUBJECT_SAMPLE_FACTORS - SP_5 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_5; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_5_neg SUBJECT_SAMPLE_FACTORS - SP_6 Sample Type:Study pool HHEAR-ECHO ID=-; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_6; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_SP_6_neg SUBJECT_SAMPLE_FACTORS - S_1 Sample Type:Study sample HHEAR-ECHO ID=H-EUB91-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_1; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_1_neg SUBJECT_SAMPLE_FACTORS - S_10 Sample Type:Study sample HHEAR-ECHO ID=H-FN051-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_10; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_10_neg SUBJECT_SAMPLE_FACTORS - S_11 Sample Type:Study sample HHEAR-ECHO ID=H-2LZF7-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_11; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_11_neg SUBJECT_SAMPLE_FACTORS - S_12 Sample Type:Study sample HHEAR-ECHO ID=H-DMA75-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_12; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_12_neg SUBJECT_SAMPLE_FACTORS - S_13 Sample Type:Study sample HHEAR-ECHO ID=H-6DTE8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_13; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_13_neg SUBJECT_SAMPLE_FACTORS - S_14 Sample Type:Study sample HHEAR-ECHO ID=H-XGKL2-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_14; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_14_neg SUBJECT_SAMPLE_FACTORS - S_15 Sample Type:Study sample HHEAR-ECHO ID=H-JA7P0-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_15; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_15_neg SUBJECT_SAMPLE_FACTORS - S_16 Sample Type:Study sample HHEAR-ECHO ID=H-A1W77-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_16; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_16_neg SUBJECT_SAMPLE_FACTORS - S_17 Sample Type:Study sample HHEAR-ECHO ID=H-TX9K8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_17; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_17_neg SUBJECT_SAMPLE_FACTORS - S_18 Sample Type:Study sample HHEAR-ECHO ID=H-BTRP9-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_18; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_18_neg SUBJECT_SAMPLE_FACTORS - S_19 Sample Type:Study sample HHEAR-ECHO ID=H-DZ0X0-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_19; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_19_neg SUBJECT_SAMPLE_FACTORS - S_2 Sample Type:Study sample HHEAR-ECHO ID=H-MN500-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_2; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_2_neg SUBJECT_SAMPLE_FACTORS - S_20 Sample Type:Study sample HHEAR-ECHO ID=H-WRC99-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_20; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_20_neg SUBJECT_SAMPLE_FACTORS - S_21 Sample Type:Study sample HHEAR-ECHO ID=H-SBDA9-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_21; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_21_neg SUBJECT_SAMPLE_FACTORS - S_22 Sample Type:Study sample HHEAR-ECHO ID=H-D4598-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_22; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_22_neg SUBJECT_SAMPLE_FACTORS - S_23 Sample Type:Study sample HHEAR-ECHO ID=H-JBW63-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_23; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_23_neg SUBJECT_SAMPLE_FACTORS - S_24 Sample Type:Study sample HHEAR-ECHO ID=H-D2K82-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_24; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_24_neg SUBJECT_SAMPLE_FACTORS - S_25 Sample Type:Study sample HHEAR-ECHO ID=H-36CA8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_25; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_25_neg SUBJECT_SAMPLE_FACTORS - S_26 Sample Type:Study sample HHEAR-ECHO ID=H-QNDL0-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_26; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_26_neg SUBJECT_SAMPLE_FACTORS - S_27 Sample Type:Study sample HHEAR-ECHO ID=H-YXN76-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_27; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_27_neg SUBJECT_SAMPLE_FACTORS - S_28 Sample Type:Study sample HHEAR-ECHO ID=H-6AL33-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_28; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_28_neg SUBJECT_SAMPLE_FACTORS - S_29 Sample Type:Study sample HHEAR-ECHO ID=H-5JXG8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_29; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_29_neg SUBJECT_SAMPLE_FACTORS - S_3 Sample Type:Study sample HHEAR-ECHO ID=H-LDNQ6-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_3; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_3_neg SUBJECT_SAMPLE_FACTORS - S_30 Sample Type:Study sample HHEAR-ECHO ID=H-7HQK9-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_30; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_30_neg SUBJECT_SAMPLE_FACTORS - S_31 Sample Type:Study sample HHEAR-ECHO ID=H-WM3S8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_31; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_31_neg SUBJECT_SAMPLE_FACTORS - S_32 Sample Type:Study sample HHEAR-ECHO ID=H-U3YP6-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_32; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_32_neg SUBJECT_SAMPLE_FACTORS - S_33 Sample Type:Study sample HHEAR-ECHO ID=H-TG9L4-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_33; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_33_neg SUBJECT_SAMPLE_FACTORS - S_34 Sample Type:Study sample HHEAR-ECHO ID=H-G6XS7-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_34; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_34_neg SUBJECT_SAMPLE_FACTORS - S_35 Sample Type:Study sample HHEAR-ECHO ID=H-Z03R1-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_35; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_35_neg SUBJECT_SAMPLE_FACTORS - S_36 Sample Type:Study sample HHEAR-ECHO ID=H-9VE64-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_36; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_36_neg SUBJECT_SAMPLE_FACTORS - S_37 Sample Type:Study sample HHEAR-ECHO ID=H-Z17W4-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_37; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_37_neg SUBJECT_SAMPLE_FACTORS - S_38 Sample Type:Study sample HHEAR-ECHO ID=H-63C17-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_38; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_38_neg SUBJECT_SAMPLE_FACTORS - S_39 Sample Type:Study sample HHEAR-ECHO ID=H-K0L39-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_39; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_39_neg SUBJECT_SAMPLE_FACTORS - S_4 Sample Type:Study sample HHEAR-ECHO ID=H-VFQY1-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_4; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_4_neg SUBJECT_SAMPLE_FACTORS - S_40 Sample Type:Study sample HHEAR-ECHO ID=H-SG3Y2-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_40; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_40_neg SUBJECT_SAMPLE_FACTORS - S_41 Sample Type:Study sample HHEAR-ECHO ID=H-BZZD4-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_41; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_41_neg SUBJECT_SAMPLE_FACTORS - S_42 Sample Type:Study sample HHEAR-ECHO ID=H-3D151-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_42; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_42_neg SUBJECT_SAMPLE_FACTORS - S_43 Sample Type:Study sample HHEAR-ECHO ID=H-5MQL8-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_43; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_43_neg SUBJECT_SAMPLE_FACTORS - S_44 Sample Type:Study sample HHEAR-ECHO ID=H-3XQS9-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_44; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_44_neg SUBJECT_SAMPLE_FACTORS - S_45 Sample Type:Study sample HHEAR-ECHO ID=H-UDM59-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_45; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_45_neg SUBJECT_SAMPLE_FACTORS - S_46 Sample Type:Study sample HHEAR-ECHO ID=H-HFSU2-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_46; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_46_neg SUBJECT_SAMPLE_FACTORS - S_47 Sample Type:Study sample HHEAR-ECHO ID=H-GAYW4-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_47; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_47_neg SUBJECT_SAMPLE_FACTORS - S_48 Sample Type:Study sample HHEAR-ECHO ID=H-4R6E0-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_48; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_48_neg SUBJECT_SAMPLE_FACTORS - S_49 Sample Type:Study sample HHEAR-ECHO ID=H-ANYN0-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_49; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_49_neg SUBJECT_SAMPLE_FACTORS - S_5 Sample Type:Study sample HHEAR-ECHO ID=H-QTEL6-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_5; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_5_neg SUBJECT_SAMPLE_FACTORS - S_50 Sample Type:Study sample HHEAR-ECHO ID=H-PRXA7-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_50; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_50_neg SUBJECT_SAMPLE_FACTORS - S_51 Sample Type:Study sample HHEAR-ECHO ID=H-715M3-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_51; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_51_neg SUBJECT_SAMPLE_FACTORS - S_52 Sample Type:Study sample HHEAR-ECHO ID=H-J4618-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_52; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_52_neg SUBJECT_SAMPLE_FACTORS - S_6 Sample Type:Study sample HHEAR-ECHO ID=H-HGUS2-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_6; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_6_neg SUBJECT_SAMPLE_FACTORS - S_7 Sample Type:Study sample HHEAR-ECHO ID=H-WY2S2-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_7; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_7_neg SUBJECT_SAMPLE_FACTORS - S_8 Sample Type:Study sample HHEAR-ECHO ID=H-PSBS6-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_8; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_8_neg SUBJECT_SAMPLE_FACTORS - S_9 Sample Type:Study sample HHEAR-ECHO ID=H-6G6W3-U-01; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_9; RAW_FILE_NAME=HHEAR-pilot-Run-scheme_B_S_9_neg #COLLECTION CO:COLLECTION_SUMMARY Urine samples were provided by the Duke HHEAR Hub. This included pools of 3 CO:COLLECTION_SUMMARY spot urines collected over 48 hours, which were selected based on maximum CO:COLLECTION_SUMMARY overlap of collected data on other exposure matrices (targeted PFAS panel CO:COLLECTION_SUMMARY (serum), passive air sampling, wristband data). CO:SAMPLE_TYPE Urine CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY NC HHEAR hub received 52 aliquots of de-identified urine samples (100 µl each), SP:SAMPLEPREP_SUMMARY a 1.5-ml study pool sample, a 0.5-ml HHEAR-1 (age 18-30), a 0.5-ml HHEAR-2 (age SP:SAMPLEPREP_SUMMARY 50+), a 0.5-ml NIST-3672, and a 0.5-ml NIST-3673. Each urine sample (50 uL) SP:SAMPLEPREP_SUMMARY including study samples, study pools, HHEAR-1, HHEAR-2, NIST-3672, NIST-3673 was SP:SAMPLEPREP_SUMMARY transferred into a pre-labeled 2.0 ml Lo-Bind Eppendorf tube and mixed with 400 SP:SAMPLEPREP_SUMMARY µL of methanol containing 500 ng/ml tryptophan-d5. Blanks were made by using 50 SP:SAMPLEPREP_SUMMARY µL of LC-MS grade water and processed in the same way as the urine samples. All SP:SAMPLEPREP_SUMMARY samples were vortexed for 2 min at 5000 rpm at room temperature. After SP:SAMPLEPREP_SUMMARY incubation at 4 °C for 10 min and then centrifuging at 4 °C and 16,000 rcf for SP:SAMPLEPREP_SUMMARY 10 min, 350 µL of the supernatant was dried under Speed Vac overnight. Right SP:SAMPLEPREP_SUMMARY before LC-MS data acquisition, dried samples were reconstituted using 100 µL SP:SAMPLEPREP_SUMMARY water-methanol (95:5, v/v). The reconstituted samples were vortexed at 5000 rpm SP:SAMPLEPREP_SUMMARY for 10 min and centrifuged at 4 °C at 16,000 rcf for 10 min. Supernatants were SP:SAMPLEPREP_SUMMARY transferred to autosampler vials and were analyzed by injecting 5 µL onto the SP:SAMPLEPREP_SUMMARY LC-MS column for untargeted analysis. Metabolomics data were acquired on a SP:SAMPLEPREP_SUMMARY Vanquish UHPLC system coupled to a Q Exactive™ HF-X Hybrid Quadrupole-Orbitrap SP:SAMPLEPREP_SUMMARY Mass Spectrometer (Thermo Fisher Scientific, San Jose, CA). Metabolites were SP:SAMPLEPREP_SUMMARY separated via an HSS T3 C18 column (2.1 × 100 mm, 1.7 µm, Waters SP:SAMPLEPREP_SUMMARY Corporation) at 50 °C with binary mobile phase of water (A) and methanol (B), SP:SAMPLEPREP_SUMMARY each containing 0.1% formic acid (v/v). The UHPLC linear gradient started from SP:SAMPLEPREP_SUMMARY 2% B, and increased to 100% B in 16 min, then held for 4 min, with the flow rate SP:SAMPLEPREP_SUMMARY at 400 µL/min. Untargeted data was acquired from 70 to 1050 m/z in positive and SP:SAMPLEPREP_SUMMARY negative mode using data-dependent acquisition mode. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Reverse phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Acquity UPLC HSS T3 C18 (2.1 X 100 mm, 1.8 µm) CH:COLUMN_PRESSURE 6000-10000 psi CH:COLUMN_TEMPERATURE 50 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:INJECTION_TEMPERATURE 8 CH:INTERNAL_STANDARD Tryptophan-d5 CH:SOLVENT_A Water with 0.1% Formic Acid CH:SOLVENT_B Methanol with 0.1% Formic Acid CH:ANALYTICAL_TIME 22 min CH:RANDOMIZATION_ORDER Randomized CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI 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:ION_MODE POSITIVE 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 ST002103_AN003437_Results.txt UNITS:Voltage Has m/z:Yes Has RT:Yes RT units:Minutes #END