#METABOLOMICS WORKBENCH GH_1090_20240122_065247 DATATRACK_ID:4607 STUDY_ID:ST003069 ANALYSIS_ID:AN005026 PROJECT_ID:PR001899 VERSION 1 CREATED_ON February 8, 2024, 1:30 am #PROJECT PR:PROJECT_TITLE Plasma instead of serum avoids critical confounding of clinical metabolomics PR:PROJECT_TITLE studies by platelets PR:PROJECT_SUMMARY Metabolomics is an emerging and powerful molecular profiling method supporting PR:PROJECT_SUMMARY clinical investigations. Serum and plasma are commonly used without rational PR:PROJECT_SUMMARY prioritization. Serum is collected after blood coagulation, a complex PR:PROJECT_SUMMARY biochemical process involving active platelet metabolism. This may affect the PR:PROJECT_SUMMARY metabolome and increase the variance as platelet counts and function may vary PR:PROJECT_SUMMARY substantially in individuals. A multi-omics approach systematically PR:PROJECT_SUMMARY investigating the suitability of serum and plasma for clinical studies PR:PROJECT_SUMMARY demonstrated that metabolites correlated well (n=461, R2=0.991), whereas lipid PR:PROJECT_SUMMARY mediators (n=104, R2=0.906) and proteins (n=322, R2=0.860) differed PR:PROJECT_SUMMARY substantially between specimen. Independently, analysis of platelet releasates PR:PROJECT_SUMMARY identified most biomolecules significantly enriched in serum when compared to PR:PROJECT_SUMMARY plasma. A prospective, randomized, controlled parallel group metabolomics trial PR:PROJECT_SUMMARY with acetylsalicylic acid administered for 7 days demonstrated that the apparent PR:PROJECT_SUMMARY drug effects significantly differ depending on analyzed specimen. Only serum PR:PROJECT_SUMMARY analyses of healthy individuals suggested a significant downregulation of TXB2 PR:PROJECT_SUMMARY and 12-HETE, which were specifically formed during coagulation in vitro. Plasma PR:PROJECT_SUMMARY analyses reliably identified acetylsalicylic acid effects on metabolites and PR:PROJECT_SUMMARY lipids occurring in vivo such as a decrease in polyunsaturated fatty acids. The PR:PROJECT_SUMMARY present data suggests that plasma should be preferred above serum for clinical PR:PROJECT_SUMMARY metabolomics studies as the serum metabolome may be substantially confounded by PR:PROJECT_SUMMARY platelets. PR:INSTITUTE University of Vienna PR:DEPARTMENT Department of Analytical Chemistry PR:LABORATORY Gerner lab PR:LAST_NAME Meier-Menches PR:FIRST_NAME Samuel PR:ADDRESS Währingerstraße 38, 1090 Vienna, Austria PR:EMAIL samuel.meier-menches@univie.ac.at PR:PHONE +43-1-4277-52373 #STUDY ST:STUDY_TITLE Plasma instead of serum avoids critical confounding of clinical metabolomics ST:STUDY_TITLE studies by platelets (Part 3/3 - Plasma and serum metabolomics) ST:STUDY_SUMMARY Metabolomics is an emerging and powerful molecular profiling method supporting ST:STUDY_SUMMARY clinical investigations. Serum and plasma are commonly used without rational ST:STUDY_SUMMARY prioritization. Serum is collected after blood coagulation, a complex ST:STUDY_SUMMARY biochemical process involving active platelet metabolism. This may affect the ST:STUDY_SUMMARY metabolome and increase the variance as platelet counts and function may vary ST:STUDY_SUMMARY substantially in individuals. A multi-omics approach systematically ST:STUDY_SUMMARY investigating the suitability of serum and plasma for clinical studies ST:STUDY_SUMMARY demonstrated that metabolites correlated well (n=461, R2=0.991), whereas lipid ST:STUDY_SUMMARY mediators (n=104, R2=0.906) and proteins (n=322, R2=0.860) differed ST:STUDY_SUMMARY substantially between specimen. Independently, analysis of platelet releasates ST:STUDY_SUMMARY identified most biomolecules significantly enriched in serum when compared to ST:STUDY_SUMMARY plasma. A prospective, randomized, controlled parallel group metabolomics trial ST:STUDY_SUMMARY with acetylsalicylic acid administered for 7 days demonstrated that the apparent ST:STUDY_SUMMARY drug effects significantly differ depending on analyzed specimen. Only serum ST:STUDY_SUMMARY analyses of healthy individuals suggested a significant downregulation of TXB2 ST:STUDY_SUMMARY and 12-HETE, which were specifically formed during coagulation in vitro. Plasma ST:STUDY_SUMMARY analyses reliably identified acetylsalicylic acid effects on metabolites and ST:STUDY_SUMMARY lipids occurring in vivo such as a decrease in polyunsaturated fatty acids. The ST:STUDY_SUMMARY present data suggests that plasma should be preferred above serum for clinical ST:STUDY_SUMMARY metabolomics studies as the serum metabolome may be substantially confounded by ST:STUDY_SUMMARY platelets. ST:INSTITUTE University of Vienna ST:DEPARTMENT Department of Analytical Chemistry ST:LABORATORY Gerner lab ST:LAST_NAME Meier-Menches ST:FIRST_NAME Samuel ST:ADDRESS Währingerstraße 38, 1090 Vienna, Austria ST:EMAIL samuel.meier-menches@univie.ac.at ST:PHONE +43-1-4277-52373 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and 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 - MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_R22V2 Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_R22V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_71_0_1_1_00_1036867050_3_R22V3 Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_71_0_1_1_00_1036867050_3_R22V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_R24V2 Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_R24V2 SUBJECT_SAMPLE_FACTORS - 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MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_R22V2 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_R22V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_30_1_1_1_00_1036866481_21_R22V3 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_30_1_1_1_00_1036866481_21_R22V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_R24V2 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_R24V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_58_1_1_1_00_1036866511_24_R24V3 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_58_1_1_1_00_1036866511_24_R24V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_95_1_1_1_00_1036866531_26_R26V2 Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_95_1_1_1_00_1036866531_26_R26V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_06_1_1_1_00_1036866545_27_R26V3 Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_06_1_1_1_00_1036866545_27_R26V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_R28V2 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_R28V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_45_1_1_1_00_1036865818_30_R28V3 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_45_1_1_1_00_1036865818_30_R28V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_R29V2 Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:24 RAW_FILE_NAME=MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_R29V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_33_1_1_1_00_1036865837_32_R29V3 Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:24 RAW_FILE_NAME=MXP500L-0-5711_1036867631_33_1_1_1_00_1036865837_32_R29V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_R30V2 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_R30V2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_17_1_1_1_00_1036865856_34_R30V3 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_17_1_1_1_00_1036865856_34_R30V3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_D1 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_D1 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_D2 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_D2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_67_1_1_1_00_1036867128_10_D3 Sample material:Plasma | Treatment:Plasma | Sex:m | Age:28 RAW_FILE_NAME=MXP500L-0-5711_1036867631_67_1_1_1_00_1036867128_10_D3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_D4 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_D4 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_D5 Sample material:Plasma | Treatment:Plasma | Sex:m | Age:24 RAW_FILE_NAME=MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_D5 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_D6 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_D6 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_D1 Sample material:Serum | Treatment:Serum | Sex:w | Age:20 RAW_FILE_NAME=MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_D1 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_D2 Sample material:Serum | Treatment:Serum | Sex:w | Age:26 RAW_FILE_NAME=MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_D2 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_07_1_1_1_00_1036866550_28_D3 Sample material:Serum | Treatment:Serum | Sex:m | Age:28 RAW_FILE_NAME=MXP500L-0-5711_1036867631_07_1_1_1_00_1036866550_28_D3 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_D4 Sample material:Serum | Treatment:Serum | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_D4 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_D5 Sample material:Serum | Treatment:Serum | Sex:m | Age:24 RAW_FILE_NAME=MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_D5 SUBJECT_SAMPLE_FACTORS - MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_D6 Sample material:Serum | Treatment:Serum | Sex:w | Age:23 RAW_FILE_NAME=MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_D6 #COLLECTION CO:COLLECTION_SUMMARY SERUM/PLASMA: Blood samples were obtained at baseline and after 7 days intake of CO:COLLECTION_SUMMARY the study medication. On both study days two blood samples using 6 mL K3EDTA and CO:COLLECTION_SUMMARY serum collection tubes (both Vacuette, Greiner Bio-One GmbH, Kremsmünster, CO:COLLECTION_SUMMARY Austria) were obtained from each subject. EDTA-anticoagulated tubes were CO:COLLECTION_SUMMARY carefully inverted two times after blood draw and centrifuged immediately at CO:COLLECTION_SUMMARY room temperature at 2000 g for 10 min. In contrast, filled serum tubes were CO:COLLECTION_SUMMARY carefully inverted after blood draw and placed to sit upright for 15 to 30 CO:COLLECTION_SUMMARY minutes to allow clot formation. Then, tubes were centrifuged at room CO:COLLECTION_SUMMARY temperature at 2000 g for 10 min. Directly after centrifugation, 500 µL of CO:COLLECTION_SUMMARY plasma or serum, respectively, were transferred into pre-labelled Eppendorf CO:COLLECTION_SUMMARY safe-lock tubes and stored at -80°C until analysis. CO:SAMPLE_TYPE Blood (serum) and blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Subjects received acetylsalicylic acid for 7 days. The study cohort was TR:TREATMENT_SUMMARY instructed to take 500 mg acetylsalicylic acid (Aspirin® 500 mg acetylsalicylic TR:TREATMENT_SUMMARY acid, Cellulose powder, maize starche) per day in the evening. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Targeted metabolomics experiments were conducted by applying the MxP® Quant 500 SP:SAMPLEPREP_SUMMARY Kit (Biocrates Life Sciences AG, Innsbruck, Austria). Therefore, 10 µL of SP:SAMPLEPREP_SUMMARY sample was used and the kit was performed according to the manufacturer’s SP:SAMPLEPREP_SUMMARY instructions. Phenyl isothiocyanate (Sigma-Aldrich, St. Louis, USA) was SP:SAMPLEPREP_SUMMARY purchased separately and was used for derivatization of amino acids and biogenic SP:SAMPLEPREP_SUMMARY amines according to the kit manual. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Measurements were carried out using LC-MS/MS and flow injection (FIA)-MS/MS CH:CHROMATOGRAPHY_SUMMARY analyses on a Sciex 6500+ series mass spectrometer coupled to an ExionLC AD CH:CHROMATOGRAPHY_SUMMARY chromatography system (AB Sciex, Framingham, MA, USA), utilizing the Analyst CH:CHROMATOGRAPHY_SUMMARY 1.7.1 software with hotfix 1 (also AB SCIEX). All required standards, quality CH:CHROMATOGRAPHY_SUMMARY controls and eluents were included in the kit, as well as the chromatographic CH:CHROMATOGRAPHY_SUMMARY column for the LC-MS/MS analysis part. LC1_pos: The UHPLC autosampler and column CH:CHROMATOGRAPHY_SUMMARY oven are held at 10 °C and 50 °C, respectively. The injection volume was 5 CH:CHROMATOGRAPHY_SUMMARY µL. Eluent A is water (0.2% formic acid) and eluent B is acetonitrile (0.2% CH:CHROMATOGRAPHY_SUMMARY formic acid). Gradient run time of 5.8 mins. Remain at 0% B for 0.25 min, linear CH:CHROMATOGRAPHY_SUMMARY gradient to 12% B at 1.5 min and 17.5% B at 2.7 min. Further linear increase to CH:CHROMATOGRAPHY_SUMMARY 50% B at 4 mins and 100% B at 4.5 min, where it remains until 5 min. Reduction CH:CHROMATOGRAPHY_SUMMARY to 0% at 5.1 min and remaining at 0% until 5.8 min. Flow rate of 0.8 mL/min CH:CHROMATOGRAPHY_SUMMARY until 4.5 min, then increase to 1 mL/min until 4.7 min and remaining until 5.1 CH:CHROMATOGRAPHY_SUMMARY min. Finally, reduction to 0.8 mL/min until 5.8 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME ExionLC AD chromatography system (AB Sciex, Framingham, MA, USA) CH:COLUMN_NAME MxP Quant 500 Column System (Biocrates Part No: 21117) CH:SOLVENT_A 100% Water; 0.2% FA CH:SOLVENT_B 100% ACN; 0.2% FA CH:FLOW_GRADIENT Gradient run time of 5.8 mins. Remain at 0% B for 0.25 min, linear gradient to CH:FLOW_GRADIENT 12% B at 1.5 min and 17.5% B at 2.7 min. Further linear increase to 50% B at 4 CH:FLOW_GRADIENT mins and 100% B at 4.5 min, where it remains until 5 min. Reduction to 0% at 5.1 CH:FLOW_GRADIENT min and remaining at 0% until 5.8 min. Flow rate of 0.8 mL/min until 4.5 min, CH:FLOW_GRADIENT then increase to 1 mL/min until 4.7 min and remaining until 5.1 min. Finally, CH:FLOW_GRADIENT reduction to 0.8 mL/min until 5.8 min. CH:FLOW_RATE 0.8 mL/min CH:COLUMN_TEMPERATURE 50°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Measurements were carried out using LC-MS/MS and flow injection (FIA)-MS/MS MS:MS_COMMENTS analyses on a Sciex 6500+ series mass spectrometer coupled to an ExionLC AD MS:MS_COMMENTS chromatography system (AB Sciex, Framingham, MA, USA), utilizing the Analyst MS:MS_COMMENTS 1.7.1 software with hotfix 1 (also AB SCIEX). All required standards, quality MS:MS_COMMENTS controls and eluents were included in the kit, as well as the chromatographic MS:MS_COMMENTS column for the LC-MS/MS analysis part. Preparation of the measurement worklist MS:MS_COMMENTS as well as data validation and evaluation were performed with the software MS:MS_COMMENTS supplied with the kit (MetIDQ-Oxygen-DB110-3005, Biocrates Life Sciences). MS:MS_COMMENTS MS(LC2_neg): Scheduled MRM experiment in negative polarity. Detection window of MS:MS_COMMENTS 30 s, target scan time of 0.15 s and 3 ms pause between mass ranges. Q1 and Q3 MS:MS_COMMENTS were held at unit resolution. Source parameters were as follows: CUR 35, CAD 8, MS:MS_COMMENTS voltage –4.5 kV, temperature 650 °C, ion source gas at 40 and 40. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µM MS_METABOLITE_DATA_START Samples MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_R22V2 MXP500L-0-5711_1036867631_71_1_1_1_00_1036867050_3_R22V3 MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_R24V2 MXP500L-0-5711_1036867631_89_1_1_1_00_1036867083_6_R24V3 MXP500L-0-5711_1036867631_94_1_1_1_00_1036867109_8_R26V2 MXP500L-0-5711_1036867631_40_1_1_1_00_1036867113_9_R26V3 MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_R28V2 MXP500L-0-5711_1036867631_10_1_1_1_00_1036866394_12_R28V3 MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_R29V2 MXP500L-0-5711_1036867631_60_1_1_1_00_1036866410_14_R29V3 MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_R30V2 MXP500L-0-5711_1036867631_19_1_1_1_00_1036866439_16_R30V3 MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_R22V2 MXP500L-0-5711_1036867631_30_1_1_1_00_1036866481_21_R22V3 MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_R24V2 MXP500L-0-5711_1036867631_58_1_1_1_00_1036866511_24_R24V3 MXP500L-0-5711_1036867631_95_1_1_1_00_1036866531_26_R26V2 MXP500L-0-5711_1036867631_06_1_1_1_00_1036866545_27_R26V3 MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_R28V2 MXP500L-0-5711_1036867631_45_1_1_1_00_1036865818_30_R28V3 MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_R29V2 MXP500L-0-5711_1036867631_33_1_1_1_00_1036865837_32_R29V3 MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_R30V2 MXP500L-0-5711_1036867631_17_1_1_1_00_1036865856_34_R30V3 MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_D1 MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_D2 MXP500L-0-5711_1036867631_67_1_1_1_00_1036867128_10_D3 MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_D4 MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_D5 MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_D6 MXP500L-0-5711_1036867631_82_1_1_1_00_1036866477_20_D1 MXP500L-0-5711_1036867631_48_1_1_1_00_1036866507_23_D2 MXP500L-0-5711_1036867631_07_1_1_1_00_1036866550_28_D3 MXP500L-0-5711_1036867631_93_1_1_1_00_1036866564_29_D4 MXP500L-0-5711_1036867631_24_1_1_1_00_1036865822_31_D5 MXP500L-0-5711_1036867631_05_1_1_1_00_1036865841_33_D6 Factors Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:20 Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:20 Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:26 Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:26 Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:26 Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:26 Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23 Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23 Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:24 Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:24 Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23 Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:20 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:20 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:26 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:26 Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:26 Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:26 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23 Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:24 Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:24 Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23 Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:20 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:26 Sample material:Plasma | Treatment:Plasma | Sex:m | Age:28 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23 Sample material:Plasma | Treatment:Plasma | Sex:m | Age:24 Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23 Sample material:Serum | Treatment:Serum | Sex:w | Age:20 Sample material:Serum | Treatment:Serum | Sex:w | Age:26 Sample material:Serum | Treatment:Serum | Sex:m | Age:28 Sample material:Serum | Treatment:Serum | Sex:w | Age:23 Sample material:Serum | Treatment:Serum | Sex:m | Age:24 Sample material:Serum | Treatment:Serum | Sex:w | Age:23 AA 4.28 2.4 1.24 1.59 6.32 2.37 5.62 3.02 1.5 3.39 3.96 3.64 5.15 3.36 3.5 3.21 4.71 3.43 5.51 3.51 3.78 2.41 6.46 2.61 4.28 1.24 3.5 5.62 1.5 3.96 5.15 3.5 4.67 5.51 3.78 6.46 AconAcid 6.28 4.54 9.02 8.79 8.97 5.56 3.77 5.23 4.77 6.77 4.44 7.16 0.695 0.573 1.26 1.03 0.715 0.719 0.62 0.6 0.372 0.671 0.378 0.742 6.28 9.02 8.64 3.77 4.77 4.44 0.695 1.26 1.02 0.62 0.372 0.378 CA 0.044 0.04 0.025 0.019 0.027 0.072 0.018 0.052 0.094 0.096 0.021 0.04 0.049 0.049 0.026 0.024 0.035 0.089 0.025 0.06 0.087 0.099 0.025 0.032 0.044 0.025 0.018 0.018 0.094 0.021 0.049 0.026 0.018 0.025 0.087 0.025 Cystine 74.2 66.4 61 57.8 56.4 52.3 55.7 62 84 61.1 59.5 77.9 69.2 77.1 67.4 61.9 61.1 67.9 68.1 72.3 67.9 55 69.3 68.2 74.2 61 54 55.7 84 59.5 69.2 67.4 76.2 68.1 67.9 69.3 DHA 2.33 1.42 1.08 1.37 2.67 2.87 3.01 2.39 1.63 0.843 3.94 1.79 3.04 1.13 1.49 2.02 4.45 3.17 6.99 2.83 0.904 0.603 4.64 1.48 2.33 1.08 1.89 3.01 1.63 3.94 3.04 1.49 1.46 6.99 0.904 4.64 DHEAS 5.17 5.32 3.05 3.13 5.74 5.68 4.82 4.78 8.51 7.53 1.99 2.17 5.4 6.6 3.54 3.35 6.9 6.82 6.02 5.69 7.47 7.84 2.26 1.89 5.17 3.05 6.22 4.82 8.51 1.99 5.4 3.54 7.34 6.02 7.47 2.26 FA(18:1) 162 56.3 61.4 38.3 106 92.5 124 63.8 125 63.7 224 57.5 155 74.1 68.2 43.4 122 101 153 90.3 82.6 64.8 246 49.7 162 61.4 47.7 124 125 224 155 68.2 86.8 153 82.6 246 FA(18:2) 29.2 10.5 15 11.5 24.7 21 24 12.3 22.9 11.7 41.8 13.5 28.5 12.5 16.5 13.2 26.8 22.8 27.7 18.6 17.1 11.7 42.5 10.6 29.2 15 20.8 24 22.9 41.8 28.5 16.5 23.8 27.7 17.1 42.5 FA(20:1) 1.81 0.497 0.988 0.575 1.28 0.949 1.31 0.805 1.08 0.655 2.15 0.753 1.44 0.611 1.06 0.587 1.35 1.29 1.68 1.15 0.826 0.63 2.59 0.612 1.81 0.988 1.2 1.31 1.08 2.15 1.44 1.06 1.46 1.68 0.826 2.59 FA(20:2) 0.92 0.239 0.257 0.185 0.797 0.602 0.753 0.363 0.447 0.23 1.56 0.435 0.833 0.335 0.273 0.231 0.76 0.699 0.992 0.554 0.334 0.249 1.64 0.412 0.92 0.257 0.393 0.753 0.447 1.56 0.833 0.273 0.531 0.992 0.334 1.64 FA(20:3) 0.487 0.2 0.132 0.146 0.485 0.357 0.356 0.219 0.264 0.139 0.653 0.237 0.453 0.224 0.149 0.149 0.506 0.386 0.451 0.319 0.19 0.158 0.686 0.223 0.487 0.132 0.377 0.356 0.264 0.653 0.453 0.149 0.401 0.451 0.19 0.686 GCA 0.846 0.361 0.47 0.194 0.308 0.155 0.162 0.119 0.12 0.046 0.057 0.269 0.884 0.42 0.519 0.203 0.37 0.191 0.197 0.13 0.102 0.037 0.058 0.237 0.846 0.47 0.127 0.162 0.12 0.057 0.884 0.519 0.152 0.197 0.102 0.058 GCDCA 1.35 1.18 0.801 0.439 0.448 0.196 0.185 0.294 0.502 0.169 0.287 2.04 1.46 1.42 0.875 0.467 0.549 0.242 0.237 0.332 0.43 0.173 0.344 1.64 1.35 0.801 1.08 0.185 0.502 0.287 1.46 0.875 1.26 0.237 0.43 0.344 GLCAS 0.003 0.003 0.741 0.281 0.305 0.152 0.169 0.142 0.006 0.005 0.062 0.133 0.003 0.003 0.852 0.308 0.356 0.184 0.2 0.161 0.006 0.004 0.074 0.113 0.003 0.741 0.546 0.169 0.006 0.062 0.003 0.852 0.797 0.2 0.006 0.074 GUDCA 0.304 0.235 0.077 0.05 0.07 0.061 0.059 0.064 0.062 0.049 0.173 0.655 0.329 0.298 0.079 0.053 0.081 0.072 0.062 0.069 0.056 0.055 0.204 0.575 0.304 0.077 0.05 0.059 0.062 0.173 0.329 0.079 0.062 0.062 0.056 0.204 Ind-SO4 1.04 1.34 1.36 2.5 4.02 4.42 4.28 2.35 4.14 4.06 5.72 4.73 1.12 1.7 1.46 2.87 4.86 5.39 5.08 2.62 3.4 4.33 6.42 4.64 1.04 1.36 3.19 4.28 4.14 5.72 1.12 1.46 3.6 5.08 3.4 6.42 Lac 1540 2403 2699 1314 1450 1731 989 1077 1693 1529 2060 2891 1930 3252 3571 2007 2599 3346 1968 2212 2250 2282 3124 3298 1540 2699 2559 989 1693 2060 1930 3571 3753 1968 2250 3124 p-Cresol-SO4 0.527 0.684 44.9 33.1 32.2 41.5 7.04 1.8 1.08 0.94 0.803 0.964 0.566 0.819 53 34.9 37.9 48.1 9.15 2.18 0.933 1.03 0.892 0.927 0.527 44.9 14.7 7.04 1.08 0.803 0.566 53 14.4 9.15 0.933 0.892 TCA 0.078 0.035 0.094 0.044 0.053 0.016 0.019 0.018 0.013 0.01 0.017 0.085 0.083 0.04 0.11 0.048 0.059 0.018 0.025 0.02 0.012 0.009 0.02 0.075 0.078 0.094 0.014 0.019 0.013 0.017 0.083 0.11 0.017 0.025 0.012 0.02 TCDCA 0.191 0.147 0.21 0.117 0.072 0.028 0.04 0.058 0.047 0.018 0.115 0.905 0.197 0.179 0.229 0.119 0.084 0.033 0.047 0.069 0.041 0.021 0.131 0.758 0.191 0.21 0.056 0.04 0.047 0.115 0.197 0.229 0.077 0.047 0.041 0.131 TDCA 0 0.001 0.208 0.118 0.02 0.005 0.006 0.01 0.002 0.001 0.04 0.328 0.001 0 0.232 0.118 0.025 0.006 0.007 0.01 0.001 0.002 0.045 0.278 0 0.208 0.031 0.006 0.002 0.04 0.001 0.232 0.034 0.007 0.001 0.045 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor Ion Fragment Ion AA 303.3 259.1 AconAcid 172.9 85 CA 407.3 343.3 Cystine 509.1 187 DHA 327.2 283.1 DHEAS 367.2 97 FA(18:1) 381.2 117 FA(18:2) 379.2 117 FA(20:1) 409.3 117 FA(20:2) 407.3 117 FA(20:3) 405.2 117 GCA 464.3 74 GCDCA 448.3 74 GLCAS 512.3 432.3 GUDCA 448.3 74 Ind-SO4 211.9 132 Lac 89 43 p-Cresol-SO4 187 80 TCA 514.4 80 TCDCA 498.4 80 TDCA 498.4 80 METABOLITES_END #END