#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           	-	MXP500L-0-5711_1036867631_89_0_1_1_00_1036867083_6_R24V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_89_0_1_1_00_1036867083_6_R24V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_94_0_1_1_00_1036867109_8_R26V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_94_0_1_1_00_1036867109_8_R26V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_40_0_1_1_00_1036867113_9_R26V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_40_0_1_1_00_1036867113_9_R26V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_R28V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_R28V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_10_0_1_1_00_1036866394_12_R28V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_10_0_1_1_00_1036866394_12_R28V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_R29V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_R29V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_60_0_1_1_00_1036866410_14_R29V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_60_0_1_1_00_1036866410_14_R29V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_R30V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_R30V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_19_0_1_1_00_1036866439_16_R30V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_19_0_1_1_00_1036866439_16_R30V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_R22V2	Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_R22V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_30_0_1_1_00_1036866481_21_R22V3	Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_30_0_1_1_00_1036866481_21_R22V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_R24V2	Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_R24V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_58_0_1_1_00_1036866511_24_R24V3	Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_58_0_1_1_00_1036866511_24_R24V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_95_0_1_1_00_1036866531_26_R26V2	Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_95_0_1_1_00_1036866531_26_R26V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_06_0_1_1_00_1036866545_27_R26V3	Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_06_0_1_1_00_1036866545_27_R26V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_R28V2	Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_R28V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_45_0_1_1_00_1036865818_30_R28V3	Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_45_0_1_1_00_1036865818_30_R28V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_R29V2	Sample material:Serum | Treatment:before_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_R29V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_33_0_1_1_00_1036865837_32_R29V3	Sample material:Serum | Treatment:after_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_33_0_1_1_00_1036865837_32_R29V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_R30V2	Sample material:Serum | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_R30V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_17_0_1_1_00_1036865856_34_R30V3	Sample material:Serum | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_17_0_1_1_00_1036865856_34_R30V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_D1	Sample material:Plasma | Treatment:Plasma | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_D1
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_D2	Sample material:Plasma | Treatment:Plasma | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_D2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_67_0_1_1_00_1036867128_10_D3	Sample material:Plasma | Treatment:Plasma | Sex:m | Age:28	RAW_FILE_NAME=MXP500L-0-5711_1036867631_67_0_1_1_00_1036867128_10_D3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_D4	Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_D4
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_D5	Sample material:Plasma | Treatment:Plasma | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_D5
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_D6	Sample material:Plasma | Treatment:Plasma | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_D6
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_D1	Sample material:Serum | Treatment:Serum | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_D1
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_D2	Sample material:Serum | Treatment:Serum | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_D2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_07_0_1_1_00_1036866550_28_D3	Sample material:Serum | Treatment:Serum | Sex:m | Age:28	RAW_FILE_NAME=MXP500L-0-5711_1036867631_07_0_1_1_00_1036866550_28_D3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_D4	Sample material:Serum | Treatment:Serum | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_D4
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_D5	Sample material:Serum | Treatment:Serum | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_D5
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_D6	Sample material:Serum | Treatment:Serum | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_D6
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_R22V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_66_1_1_1_00_1036867045_2_R22V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_71_1_1_1_00_1036867050_3_R22V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:20	RAW_FILE_NAME=MXP500L-0-5711_1036867631_71_1_1_1_00_1036867050_3_R22V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_R24V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_42_1_1_1_00_1036867079_5_R24V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_89_1_1_1_00_1036867083_6_R24V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_89_1_1_1_00_1036867083_6_R24V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_94_1_1_1_00_1036867109_8_R26V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_94_1_1_1_00_1036867109_8_R26V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_40_1_1_1_00_1036867113_9_R26V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:26	RAW_FILE_NAME=MXP500L-0-5711_1036867631_40_1_1_1_00_1036867113_9_R26V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_R28V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_72_1_1_1_00_1036866380_11_R28V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_10_1_1_1_00_1036866394_12_R28V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_10_1_1_1_00_1036866394_12_R28V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_R29V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_46_1_1_1_00_1036866405_13_R29V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_60_1_1_1_00_1036866410_14_R29V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:m | Age:24	RAW_FILE_NAME=MXP500L-0-5711_1036867631_60_1_1_1_00_1036866410_14_R29V3
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_R30V2	Sample material:Plasma | Treatment:before_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_52_1_1_1_00_1036866424_15_R30V2
SUBJECT_SAMPLE_FACTORS           	-	MXP500L-0-5711_1036867631_19_1_1_1_00_1036866439_16_R30V3	Sample material:Plasma | Treatment:after_Aspirin | Sex:w | Age:23	RAW_FILE_NAME=MXP500L-0-5711_1036867631_19_1_1_1_00_1036866439_16_R30V3
SUBJECT_SAMPLE_FACTORS           	-	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                      	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