#METABOLOMICS WORKBENCH GH_1090_20240122_065247 DATATRACK_ID:4607 STUDY_ID:ST003069 ANALYSIS_ID:AN005027 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_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 POSITIVE 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(LC1_pos): Scheduled MRM experiment in positive 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 45, CAD 9, MS:MS_COMMENTS voltage 5.5 kV, temperature 500 °C, ion source gas at 60 and 70. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µM MS_METABOLITE_DATA_START Samples MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_R22V2 MXP500L-0-5711_1036867631_71_0_1_1_00_1036867050_3_R22V3 MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_R24V2 MXP500L-0-5711_1036867631_89_0_1_1_00_1036867083_6_R24V3 MXP500L-0-5711_1036867631_94_0_1_1_00_1036867109_8_R26V2 MXP500L-0-5711_1036867631_40_0_1_1_00_1036867113_9_R26V3 MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_R28V2 MXP500L-0-5711_1036867631_10_0_1_1_00_1036866394_12_R28V3 MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_R29V2 MXP500L-0-5711_1036867631_60_0_1_1_00_1036866410_14_R29V3 MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_R30V2 MXP500L-0-5711_1036867631_19_0_1_1_00_1036866439_16_R30V3 MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_R22V2 MXP500L-0-5711_1036867631_30_0_1_1_00_1036866481_21_R22V3 MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_R24V2 MXP500L-0-5711_1036867631_58_0_1_1_00_1036866511_24_R24V3 MXP500L-0-5711_1036867631_95_0_1_1_00_1036866531_26_R26V2 MXP500L-0-5711_1036867631_06_0_1_1_00_1036866545_27_R26V3 MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_R28V2 MXP500L-0-5711_1036867631_45_0_1_1_00_1036865818_30_R28V3 MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_R29V2 MXP500L-0-5711_1036867631_33_0_1_1_00_1036865837_32_R29V3 MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_R30V2 MXP500L-0-5711_1036867631_17_0_1_1_00_1036865856_34_R30V3 MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_D1 MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_D2 MXP500L-0-5711_1036867631_67_0_1_1_00_1036867128_10_D3 MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_D4 MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_D5 MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_D6 MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_D1 MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_D2 MXP500L-0-5711_1036867631_07_0_1_1_00_1036866550_28_D3 MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_D4 MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_D5 MXP500L-0-5711_1036867631_05_0_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 TMAO 1.44 1.61 2.2 2.68 2.07 3.2 1.28 1.72 1.56 1.26 1.4 2.37 1.65 2.1 2.53 3.03 2.4 4.14 1.53 2.07 1.32 1.39 1.84 2.14 1.44 2.2 7.54 1.28 1.56 1.4 1.65 2.53 8.37 1.53 1.32 1.84 Ala 393 346 363 322 320 377 281 286 351 438 327 462 414 424 454 374 400 494 383 362 326 436 410 431 393 363 433 281 351 327 414 454 549 383 326 410 Arg 87.2 80.7 84.4 80.9 79.6 90.8 73.8 86.2 102 90.6 68.7 93.4 115 121 111 105 95.4 118 107 108 90.9 95.7 95.2 93.5 87.2 84.4 103 73.8 102 68.7 115 111 122 107 90.9 95.2 Asn 37.8 40.1 59 63.9 48.7 52.9 47.9 51.4 73.9 65.9 39.2 57.7 39.3 50.2 71.7 69.1 57.2 69.4 62.4 59.3 68.6 70.1 49.8 51.8 37.8 59 50.8 47.9 73.9 39.2 39.3 71.7 61.5 62.4 68.6 49.8 Asp 6.82 29.5 2.53 12.3 10.9 9.64 2.72 4.19 4.25 21.6 2.27 12.8 8.44 11 7.53 6.14 8.77 12 9.25 9.32 9.87 8.92 9.62 10 6.82 2.53 3.19 2.72 4.25 2.27 8.44 7.53 10.3 9.25 9.87 9.62 Cys 84.6 95.1 77.5 63.3 78.4 68.7 76 75.7 101 92.8 93.9 95.2 114 108 103 90.2 114 102 106 103 98.4 79.2 97.2 85.4 84.6 77.5 84.5 76 101 93.9 114 103 114 106 98.4 97.2 Gln 632 488 589 653 573 672 565 650 709 620 481 572 651 590 679 703 677 853 720 757 627 605 548 511 632 589 702 565 709 481 651 679 818 720 627 548 Glu 36.3 69.7 22.7 52.6 91.7 88.4 20.3 34.2 45.1 73 17.6 66 28.5 41.1 24.4 17 41.8 43.2 24.8 39.5 34.2 22.1 24.3 24.3 36.3 22.7 30.9 20.3 45.1 17.6 28.5 24.4 36.4 24.8 34.2 24.3 Gly 179 165 209 211 265 275 275 265 361 313 258 286 189 195 245 233 311 353 361 316 331 312 311 263 179 209 262 275 361 258 189 245 311 361 331 311 His 80.9 76.1 88.2 90.1 84.1 85.5 75.8 86.7 102 77.4 84.7 102 84.9 86.6 102 98 101 110 99.6 104 95.5 76.6 99.3 92.9 80.9 88.2 80 75.8 102 84.7 84.9 102 93.9 99.6 95.5 99.3 Ile 63.2 67.3 107 97.8 67.3 69.8 57.8 69.9 105 64 64.7 102 62.2 76 124 105 75.8 83.9 73.6 79.6 91.5 61.5 69.4 93.8 63.2 107 62.3 57.8 105 64.7 62.2 124 71.4 73.6 91.5 69.4 Leu 92.5 105 149 165 124 128 110 121 188 101 125 194 93.4 124 173 178 147 156 145 140 157 95.2 136 172 92.5 149 97.2 110 188 125 93.4 173 115 145 157 136 Lys 131 143 133 124 130 162 132 136 209 146 142 227 139 175 177 144 160 219 170 167 174 139 180 229 131 133 102 132 209 142 139 177 126 170 174 180 Met 21.2 14.8 27.2 29.8 22.8 31.2 26.4 25.9 36.1 24.8 25.2 39.3 20.2 15.9 30.2 31.3 25.3 36.9 31.6 28.6 32.1 23 26.8 34.9 21.2 27.2 21.3 26.4 36.1 25.2 20.2 30.2 23.8 31.6 32.1 26.8 Phe 57 51.2 71.5 83.3 48.5 55.4 48.2 50.1 71.1 55.9 66.6 80.3 58.3 64.5 82.9 87.2 55.1 66.9 64 61.9 65.4 55.2 72.9 76.5 57 71.5 51.6 48.2 71.1 66.6 58.3 82.9 63.6 64 65.4 72.9 Pro 171 198 119 151 162 207 163 223 270 200 118 223 177 238 140 165 187 260 204 257 238 197 137 198 171 119 173 163 270 118 177 140 205 204 238 137 Ser 75.8 79.5 90.7 112 108 122 120 136 168 122 119 172 84.5 87.8 121 129 132 162 165 174 158 128 154 163 75.8 90.7 85.7 120 168 119 84.5 121 114 165 158 154 Thr 119 114 94.4 82.5 111 145 114 139 204 171 92.3 147 124 137 114 93.3 133 185 153 168 185 171 110 135 119 94.4 101 114 204 92.3 124 114 123 153 185 110 Trp 60 49.8 81.8 72.9 64 62.5 56.9 66.9 57.5 39.6 55.2 75.3 63.8 64.2 94.5 83.8 86.6 76.4 74.4 82.3 56.1 42.2 64.8 70 60 81.8 54.8 56.9 57.5 55.2 63.8 94.5 63.2 74.4 56.1 64.8 Tyr 56.4 57.1 50.1 70.2 45.4 55.8 64.3 53.8 62.8 46 53.9 88.9 56.7 65.6 57.4 73 52.9 68.6 81.3 62.2 56.9 44.4 60.3 80.7 56.4 50.1 51.4 64.3 62.8 53.9 56.7 57.4 58.8 81.3 56.9 60.3 Val 175 217 209 191 187 204 174 198 261 159 215 269 176 248 226 212 210 236 213 221 216 152 227 233 175 209 162 174 261 215 176 226 183 213 216 227 1-Met-His 2.82 2.04 5.14 2.61 3.3 2.73 2.67 2.73 6.17 4.4 4.22 4.59 2.8 2.47 6.07 2.97 3.82 3.41 3.48 3.44 5.55 4.26 5.17 4.12 2.82 5.14 3.71 2.67 6.17 4.22 2.8 6.07 4.42 3.48 5.55 5.17 3-Met-His 0.267 0.227 24.2 0.265 0.51 1.35 1.61 0.922 4.98 3.31 7.5 8.53 0.27 0.254 26.7 0.287 0.555 1.48 1.99 1.11 4.22 3.07 8.61 7.93 0.267 24.2 0.358 1.61 4.98 7.5 0.27 26.7 0.385 1.99 4.22 8.61 AABA 10.7 9.31 9.13 9.12 11.9 9.21 12.1 14.8 16.2 12.3 13.2 16.3 10.7 10.1 10.9 9.17 13.4 10.3 15 16 13.1 11 15.3 14.6 10.7 9.13 7.26 12.1 16.2 13.2 10.7 10.9 8.29 15 13.1 15.3 ADMA 0.497 0.512 0.366 0.401 0.517 0.513 0.421 0.457 0.447 0.424 0.509 0.574 0.516 0.548 0.433 0.432 0.568 0.61 0.512 0.511 0.417 0.405 0.577 0.54 0.497 0.366 0.504 0.421 0.447 0.509 0.516 0.433 0.605 0.512 0.417 0.577 alpha-AAA 0.699 0.721 0.855 0.594 0.708 0.859 0.529 0.618 1.16 0.831 0.693 1.16 0.708 0.805 0.914 0.592 0.762 0.988 0.654 0.74 1.05 0.712 0.957 1.09 0.699 0.855 0.539 0.529 1.16 0.693 0.708 0.914 0.683 0.654 1.05 0.957 Betaine 22.4 20.3 28 25.9 27 30.8 23 27.2 30.7 25.6 21.8 21.7 19.6 18.2 28.2 24.1 23.9 30.4 23.5 25.2 23.1 22.1 15.6 15 22.4 28 38.3 23 30.7 21.8 19.6 28.2 40.1 23.5 23.1 15.6 Cit 25.5 26.3 23.3 20.8 23.1 26.4 19.5 22.4 37.5 31.2 26.2 29.3 26.3 26.8 26.9 23.2 27.5 33.7 24.4 27.6 33.7 31.2 30.9 25.5 25.5 23.3 37.1 19.5 37.5 26.2 26.3 26.9 44.6 24.4 33.7 30.9 Creatinine 45.7 36.3 63 57.8 56.5 54.2 48.8 50.6 93.6 80 59.4 64.4 46.3 43.7 71.1 62.1 65 65 60 56.8 80.4 79.3 66.1 58.6 45.7 63 62.8 48.8 93.6 59.4 46.3 71.1 73.8 60 80.4 66.1 HArg 3.62 3.76 2.08 1.5 2.63 3 1.56 1.89 3.55 3.33 2.32 2.34 3.83 4.5 2.5 1.65 3.2 3.85 1.9 2.14 3.24 3.5 2.94 2.18 3.62 2.08 1.69 1.56 3.55 2.32 3.83 2.5 2.01 1.9 3.24 2.94 HCys 6.56 9.93 7.97 7.94 12.8 10.1 7.56 6.69 12.4 14.4 7.91 10.3 10.9 12.3 14.7 13.8 18 14.5 10.9 10.6 12.2 16.2 9.43 10.4 6.56 7.97 21.9 7.56 12.4 7.91 10.9 14.7 33.1 10.9 12.2 9.43 Kynurenine 1.95 1.68 1.8 1.63 2 1.99 2.02 1.73 1.93 1.28 1.72 1.97 2.09 1.97 1.91 1.68 2.36 2.35 2.6 1.96 1.73 1.3 2.11 1.96 1.95 1.8 1.98 2.02 1.93 1.72 2.09 1.91 2.39 2.6 1.73 2.11 Met-SO 0.538 0.607 1.04 0.956 0.504 0.547 0.507 0.571 0.536 0.437 0.444 0.818 0.55 0.653 1.24 1.06 0.519 0.796 0.559 0.636 0.598 0.466 0.595 0.833 0.538 1.04 0.547 0.507 0.536 0.444 0.55 1.24 0.718 0.559 0.598 0.595 Orn 45.3 52.9 50.3 51.7 53.6 56.1 42.7 63.8 73.3 50.1 37.3 54.4 51 68.8 75.6 64 84.6 97.9 72.2 94.3 94.5 74.2 60.9 67.4 45.3 50.3 80.5 42.7 73.3 37.3 51 75.6 135 72.2 94.5 60.9 ProBetaine 1.58 1.49 0.611 0.444 3.36 6.51 3.31 7.55 0.83 0.431 0.952 0.406 1.5 1.6 0.62 0.415 3.55 6.99 3.77 7.61 0.681 0.368 0.916 0.313 1.58 0.611 28.4 3.31 0.83 0.952 1.5 0.62 27.9 3.77 0.681 0.916 Sarcosine 3.98 3.36 3.3 3.2 4.16 4.11 3.07 3.97 3.75 3.35 7.09 4.55 1.02 1.08 1.51 1.1 1.62 2.53 1.97 1.98 1.47 1.32 1.96 2.11 3.98 3.3 4.14 3.07 3.75 7.09 1.02 1.51 1.49 1.97 1.47 1.96 SDMA 0.397 0.325 0.424 0.44 0.521 0.5 0.429 0.435 0.66 0.513 0.471 0.519 0.437 0.392 0.485 0.473 0.646 0.604 0.54 0.491 0.594 0.535 0.513 0.479 0.397 0.424 0.552 0.429 0.66 0.471 0.437 0.485 0.667 0.54 0.594 0.513 t4-OH-Pro 4.74 6.19 4.81 4.55 17.4 7.04 7.11 11.4 20.2 15.7 7.76 12.9 5.04 7.23 5.44 4.72 20.3 8.92 8.92 12.7 17.9 16.4 8.84 11.6 4.74 4.81 6.69 7.11 20.2 7.76 5.04 5.44 7.4 8.92 17.9 8.84 Taurine 137 307 58.7 231 ? 258 73.5 100 57.2 327 52.8 ? 119 85.7 97.9 78.8 124 144 97.4 128 85.6 84.3 96.8 115 137 58.7 78 73.5 57.2 52.8 119 97.9 117 97.4 85.6 96.8 TrpBetaine 0.852 1.84 2.03 2.38 0.467 0.498 1.25 1.31 0.113 0.075 0.706 0.835 0.859 2.06 2.34 2.42 0.52 0.606 1.58 1.35 0.1 0.074 0.765 0.7 0.852 2.03 1.36 1.25 0.113 0.706 0.859 2.34 1.56 1.58 0.1 0.765 beta-Ala 3.04 3.56 9.63 2.34 2.48 2.29 1.81 1.96 2.33 3.63 2.03 3.05 2.94 2.62 12.2 1.99 2.28 2.41 2.38 2.25 2.71 2.55 2.61 2.26 3.04 9.63 2.01 1.81 2.33 2.03 2.94 12.2 2.53 2.38 2.71 2.61 GABA 0.163 0.164 0.139 0.158 0.197 0.181 0.138 0.169 0.177 0.185 0.151 0.175 0.17 0.19 0.175 0.15 0.228 0.222 0.187 0.22 0.173 0.179 0.209 0.165 0.163 0.139 0.137 0.138 0.177 0.151 0.17 0.175 0.173 0.187 0.173 0.209 Putrescine 0.09 0.165 0.062 0.107 0.298 0.244 0.114 0.131 0.2 0.374 0.12 0.199 0.119 0.151 0.095 0.09 0.233 0.248 0.143 0.151 0.23 0.258 0.169 0.13 0.09 0.062 0.099 0.114 0.2 0.12 0.119 0.095 0.134 0.143 0.23 0.169 Serotonin 0.289 1.25 0.152 0.834 2.29 1.67 0.32 0.459 0.202 2.39 0.081 2.25 0.813 0.793 0.452 0.427 0.882 0.862 0.804 0.839 0.535 0.561 1.07 0.723 0.289 0.152 0.377 0.32 0.202 0.081 0.813 0.452 0.646 0.804 0.535 1.07 HipAcid 0.602 0.449 7.56 10.8 5.6 3.48 1.31 3.05 0.63 0.252 0.693 2.06 0.507 0.493 8.35 11.5 6.66 4.08 1.68 3.42 0.493 0.22 0.772 1.76 0.602 7.56 9.97 1.31 0.63 0.693 0.507 8.35 11.7 1.68 0.493 0.772 Cortisol 0.146 0.211 0.21 0.149 0.173 0.161 0.153 0.186 0.218 0.113 0.151 0.191 0.169 0.253 0.212 0.182 0.188 0.171 0.189 0.198 0.206 0.118 0.185 0.182 0.146 0.21 0.143 0.153 0.218 0.151 0.169 0.212 0.149 0.189 0.206 0.185 3-IAA 1.03 1.09 1.63 4.94 1.99 2.16 1.45 1.53 2.36 1.11 3.61 4.85 1.11 1.33 1.83 5.1 2.39 2.61 1.77 1.78 2.02 1.19 4.23 4.38 1.03 1.63 1.01 1.45 2.36 3.61 1.11 1.83 1.22 1.77 2.02 4.23 3-IPA 0.562 0.403 2.53 2.39 2.27 2.38 0.039 0.01 0.047 0.014 0.225 0.383 0.572 0.527 2.83 2.41 2.77 2.91 0.052 0.015 0.037 0.017 0.271 0.368 0.562 2.53 2.14 0.039 0.047 0.225 0.572 2.83 2.6 0.052 0.037 0.271 Hypoxanthine 0.894 1.4 0.486 0.69 1.28 1.58 0.599 1.11 1.05 1.12 1.1 1.45 2.91 4.12 4.01 3.58 6.81 8.54 4.7 6.01 4.92 4.53 3.84 4.93 0.894 0.486 1.07 0.599 1.05 1.1 2.91 4.01 6.31 4.7 4.92 3.84 Xanthine 0.242 0.253 0.173 0.204 0.494 0.519 0.268 0.343 0.412 0.353 0.359 0.411 0.45 0.57 0.588 0.499 1.08 1.53 0.724 0.935 1.03 0.847 0.802 1.05 0.242 0.173 0.379 0.268 0.412 0.359 0.45 0.588 1.43 0.724 1.03 0.802 Choline 3.44 4.32 4.45 4.39 5.53 5.07 2.74 3.36 4.61 4.29 5.29 6.86 3.61 4.45 5.55 4.3 5.95 6.03 3.97 4.68 4.63 4.28 6.66 6.09 3.44 4.45 4.56 2.74 4.61 5.29 3.61 5.55 6.23 3.97 4.63 6.66 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor Ion Fragment Ion 1-Met-His 305.1 124.1 3-IAA 176 130.1 3-IPA 190.1 130.1 3-Met-His 305.1 168.2 AABA 239 104.1 ADMA 338.2 46 Ala 225.2 44.2 alpha-AAA 297.1 144.2 Arg 310 217 Asn 268.2 77 Asp 269.2 116.2 beta-Ala 225.1 90.1 Betaine 118.1 59.1 Choline 104 58.1 Cit 311.2 113.1 Cortisol 363.1 121.1 Creatinine 114.1 44.1 Cys 392 177 GABA 239 104.1 Gln 282.2 130 Glu 283.2 130.2 Gly 211.2 75.9 HArg 324.1 189.1 HCys 406 236.9 HipAcid 180.1 105 His 291.1 110.2 Hypoxanthine 137.1 110.1 Ile 267.3 69 Kynurenine 344.2 146.2 Leu 267.3 43 Lys 417.2 324.2 Met 285.1 104.2 Met-SO 301.2 88.1 Orn 403.2 310.2 Phe 301.2 120.2 Pro 251.2 70.3 ProBetaine 144.1 84.1 Putrescine 359.1 266.1 Sarcosine 225 90.1 SDMA 338.2 70.1 Ser 241.2 60 Serotonin 312.3 160.2 t4-OH-Pro 267.2 68 Taurine 261 126.1 Thr 255.2 74.1 TMAO 75.9 59.1 Trp 340.2 188.2 TrpBetaine 247 188.1 Tyr 317.2 136.1 Val 253.2 72.2 Xanthine 153 110.1 METABOLITES_END #END