#METABOLOMICS WORKBENCH zys1986062186_20250809_031746 DATATRACK_ID:6262 STUDY_ID:ST004187 ANALYSIS_ID:AN006955 PROJECT_ID:PR002641
VERSION             	1
CREATED_ON             	September 15, 2025, 11:46 pm
#PROJECT
PR:PROJECT_TITLE                 	Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and
PR:PROJECT_TITLE                 	'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: An Integrated Study
PR:PROJECT_TITLE                 	Using Non-targeted and Targeted Metabolomics
PR:PROJECT_TYPE                  	Observational study
PR:PROJECT_SUMMARY               	In order to explore the metabolic differences between the two major traditional
PR:PROJECT_SUMMARY               	Chinese medicine disorders related to gallstones, namely "Liver Qi Stagnation"
PR:PROJECT_SUMMARY               	(LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a
PR:PROJECT_SUMMARY               	comprehensive metabolomics approach on serum and urine. Our aim was to identify
PR:PROJECT_SUMMARY               	objective biomarkers in the serum and urine to achieve the differentiation of
PR:PROJECT_SUMMARY               	the disorders and to elucidate the underlying biological basis.
PR:INSTITUTE                     	The First Affiliated Hospital of Dalian Medical University
PR:LABORATORY                    	Laboratory of Integrative Medicine
PR:LAST_NAME                     	yunshu
PR:FIRST_NAME                    	Ma
PR:ADDRESS                       	No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian,
PR:ADDRESS                       	Xigang District, Dalian City, Liaoning Province, 116000, China
PR:EMAIL                         	zys1986062186@163.com
PR:PHONE                         	+86-411-93635863
#STUDY
ST:STUDY_TITLE                   	Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and
ST:STUDY_TITLE                   	'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: Blood targeted
ST:STUDY_TYPE                    	Observational study
ST:STUDY_SUMMARY                 	This study employed three targeted metabolomics methods on the blood of patients
ST:STUDY_SUMMARY                 	with gallstones of different traditional Chinese medicine syndromes. A total of
ST:STUDY_SUMMARY                 	210 metabolites were detected.
ST:INSTITUTE                     	The First Affiliated Hospital of Dalian Medical University
ST:LABORATORY                    	Laboratory of Integrative Medicine
ST:LAST_NAME                     	Zhang
ST:FIRST_NAME                    	Yunshu
ST:ADDRESS                       	No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province
ST:EMAIL                         	zys1986062186@163.com
ST:PHONE                         	+86-411-83635863
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	20-74
SU:GENDER                        	Male and female
SU:HUMAN_TRIAL_TYPE              	No-intervention
SU:HUMAN_LIFESTYLE_FACTORS       	N/A
SU:HUMAN_MEDICATIONS             	No-medication
SU:HUMAN_PRESCRIPTION_OTC        	No-prescription
SU:HUMAN_SMOKING_STATUS          	N/A
SU:HUMAN_ALCOHOL_DRUG_USE        	N/A
SU:HUMAN_NUTRITION               	Gneral nutrition
#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           	SRX1	SRX1	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX1(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX3	SRX3	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX3(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX3(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX4	SRX4	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX4(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX6	SRX6	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX6(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX8	SRX8	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX8(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX9	SRX9	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX9(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX11	SRX11	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX12	SRX12	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX15	SRX15	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX15(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX16	SRX16	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX16(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX17	SRX17	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX17(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX18	SRX18	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX18(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX20	SRX20	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX20(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX21	SRX21	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX21.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX21(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX22	SRX22	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX22(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX24	SRX24	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX24.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX24(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX25	SRX25	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX25.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX25(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX27	SRX27	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX27(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX28	SRX28	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX28(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX29	SRX29	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX29.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX29(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX30	SRX30	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX30.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX30.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX30(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX31	SRX31	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX31.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX31(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX32	SRX32	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX32(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX33	SRX33	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX33(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX34	SRX34	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX34(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX34(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX36	SRX36	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX36.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX36.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX36(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX37	SRX37	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX37.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX37(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX37(2).mzML
SUBJECT_SAMPLE_FACTORS           	SRX38	SRX38	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX38.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX38.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX38(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX1	QZX1	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX1.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX1.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX1(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX2	QZX2	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX2.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX2.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX2(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX3	QZX3	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX3.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX3.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX3(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX4	QZX4	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX4.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX4.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX4(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX5	QZX5	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX5.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX5.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX5(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX6	QZX6	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX6.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX6.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX6(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX8	QZX8	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX8.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX8.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX8(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX10	QZX10	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX10.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX10.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX10(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX11	QZX11	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX11.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX11.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX11(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX12	QZX12	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX12.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX12.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX12(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX13	QZX13	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX13.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX13(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX13(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX14	QZX14	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX14.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX14.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX14(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX15	QZX15	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX15.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX15.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX15(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX16	QZX16	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX16.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX16.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX16(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX17	QZX17	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX17.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX17.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX17(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX18	QZX18	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX18.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX18.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX18(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX19	QZX19	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX19.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX19.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX19(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX20	QZX20	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX20.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX20.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX20(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX21	QZX21	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX21.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX21.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX21(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX22	QZX22	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX22.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX22.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX22(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX23	QZX23	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX23.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX23(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX23(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX24	QZX24	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX24.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX24.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX24(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX25	QZX25	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX25.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX25.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX25(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX26	QZX26	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX26.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX26.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX26(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX27	QZX27	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX27.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX27(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX27(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX28	QZX28	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX28.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX28(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX28(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX29	QZX29	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX29.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX29.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX29(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX30	QZX30	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX30.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX30.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX30(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX31	QZX31	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX31.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX31.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX31(2).mzML
SUBJECT_SAMPLE_FACTORS           	QZX33	QZX33	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX33.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX33.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX33(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX1	DZX1	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX1.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX1(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX2	DZX2	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX2(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX3	DZX3	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX3(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX4	DZX4	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX4(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX5	DZX5	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX5(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX6	DZX6	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX6(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX7	DZX7	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX7.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX7.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX7(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX8	DZX8	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX8(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX9	DZX9	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX9(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX10	DZX10	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX10.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX10.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX10(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX11	DZX11	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX11.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX11.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX11(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX12	DZX12	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX12(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX12(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX13	DZX13	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX13.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX13.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX13(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX15	DZX15	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX15(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX16	DZX16	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX16(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX17	DZX17	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX17(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX18	DZX18	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX18(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX19	DZX19	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX19.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX19.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX19(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX20	DZX20	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX20(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX21	DZX21	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX21(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX21(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX22	DZX22	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX22(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX23	DZX23	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX23.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX23.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX23(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX24	DZX24	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX24(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX24(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX25	DZX25	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX25(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX25(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX26	DZX26	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX26.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX26.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX26(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX27	DZX27	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX27(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX28	DZX28	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX28(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX29	DZX29	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX29(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX29(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX31	DZX31	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX31(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX31(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX32	DZX32	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX32(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX33	DZX33	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX33(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX34	DZX34	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX34.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX34(2).mzML
SUBJECT_SAMPLE_FACTORS           	DZX35	DZX35	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX35.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX35.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX35(2).mzML
SUBJECT_SAMPLE_FACTORS           	QC1	QC1	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-1(2).mzML
SUBJECT_SAMPLE_FACTORS           	QC2	QC2	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-2(2).mzML
SUBJECT_SAMPLE_FACTORS           	QC3	QC3	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-3(2).mzML
SUBJECT_SAMPLE_FACTORS           	QC4	QC4	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-4(2).mzML
SUBJECT_SAMPLE_FACTORS           	QC5	QC5	Sample source:Blood | Factor:Healthy	RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-5(2).mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	In this study, 91 participants were recruited, comprising 33 healthy controls
CO:COLLECTION_SUMMARY            	(HC), 30 cholelithiasis patients with LQS syndrome, and 28 with LGDH syndrome.
CO:COLLECTION_SUMMARY            	Serum and urine samples were analyzed using a two-pronged strategy.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:COLLECTION_METHOD             	Fasting blood samples were collected in the additive-free sterile glass and
CO:COLLECTION_METHOD             	stand at room temprature for 1h. Then, serum samples were obtained by
CO:COLLECTION_METHOD             	centrifugation at 3500rpm under 4 ℃ for 15min and dispensed into ep tubes,
CO:COLLECTION_METHOD             	storing at -80 ℃ until analysis.
CO:COLLECTION_LOCATION           	The First Affiliated Hospital of Dalian Medical University
CO:COLLECTION_FREQUENCY          	Once
CO:COLLECTION_DURATION           	July 2022 to November 2022
CO:VOLUMEORAMOUNT_COLLECTED      	1ml
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was involved in this study.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared by three seperate protocols. Among them, the first one was
SP:SAMPLEPREP_SUMMARY            	for amine acids and nucleosides, the second one was for bile acids and fatty
SP:SAMPLEPREP_SUMMARY            	acids, the third was for bacteria-derived metabolites, Details are shown in the
SP:SAMPLEPREP_SUMMARY            	uploaded file.
SP:PROCESSING_STORAGE_CONDITIONS 	Room temperature
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Bacteria-derived metabolites were separated on a PFP C18 column (2 μm, 2.1mm ×
CH:CHROMATOGRAPHY_SUMMARY        	100 mm, ACE). The mobile phase was consisting of 0.01% formic acid -water
CH:CHROMATOGRAPHY_SUMMARY        	solution (phase A) and acetonitrile (phase B). The binary gradient condition was
CH:CHROMATOGRAPHY_SUMMARY        	set as follows: 0-1.0 min at 5% B, 1.0-9.0 min from 5 to 75%, 9.0-9.5 min from
CH:CHROMATOGRAPHY_SUMMARY        	75% to 95%, 9.5-12.0 min at 95%, 12.5 min at 5%B with 2.5 min for
CH:CHROMATOGRAPHY_SUMMARY        	re-equilibration and the column was maintained at 40 °C. The total flow rate
CH:CHROMATOGRAPHY_SUMMARY        	was set at 0.3 mL/min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm,2um)
CH:SOLVENT_A                     	100% water; 0.01% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0-1min 5%B; 1-9min 5%-75%B; 9-9.5min 75%-95%B; 9.5-12min 95%B; 12-12.5min
CH:FLOW_GRADIENT                 	95%B-5%B
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	40
CH:METHODS_ID                    	M4
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The metabolites were ionized by a TurboVTM heated electrospray ionization source
MS:MS_COMMENTS                   	and scheduled MRM was conducted in both positive and negative modes. Polarity
MS:MS_COMMENTS                   	switching (for MRM) was used and detail information for instrument setting
MS:MS_COMMENTS                   	parameters was shown in the uploaded file. The optimal parameters of mass
MS:MS_COMMENTS                   	spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion
MS:MS_COMMENTS                   	source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV;
MS:MS_COMMENTS                   	ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were
MS:MS_COMMENTS                   	extracted and integrated using the in-house software OS (AB Sciex, Singapore).
MS:MS_COMMENTS                   	Each peak was automatically identified based on the retention time and MRM
MS:MS_COMMENTS                   	parameters of standards, with an overall afterward manual check. And the
MS:MS_COMMENTS                   	quantitative results for metabolites were calculated by correcting with
MS:MS_COMMENTS                   	isotopically labelled internal standards. The wiff file provided includes all
MS:MS_COMMENTS                   	the samples in the batch. The sample names and sample ID are consistent.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ng/mL
MS_METABOLITE_DATA_START
Samples	SRX1	SRX3	SRX4	SRX6	SRX8	SRX9	SRX11	SRX12	SRX15	SRX16	SRX17	SRX18	SRX20	SRX21	SRX22	SRX24	SRX25	SRX27	SRX28	SRX29	SRX30	SRX31	SRX32	SRX33	SRX34	SRX36	SRX37	SRX38	QZX1	QZX2	QZX3	QZX4	QZX5	QZX6	QZX8	QZX10	QZX11	QZX12	QZX13	QZX14	QZX15	QZX16	QZX17	QZX18	QZX19	QZX20	QZX21	QZX22	QZX23	QZX24	QZX25	QZX26	QZX27	QZX28	QZX29	QZX30	QZX31	QZX33	DZX1	DZX2	DZX3	DZX4	DZX5	DZX6	DZX7	DZX8	DZX9	DZX10	DZX11	DZX12	DZX13	DZX15	DZX16	DZX17	DZX18	DZX19	DZX20	DZX21	DZX22	DZX23	DZX24	DZX25	DZX26	DZX27	DZX28	DZX29	DZX31	DZX32	DZX33	DZX34	DZX35	QC1	QC2	QC3	QC4	QC5	
Factors	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Liver Depression and Qi Stagnation	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy	Sample source:Blood | Factor:Healthy
1,5-Anhydrosorbitol	10416.20805	9419.364633	4705.974703	6656.535229	10900.29369	5427.706705	6328.754143	2707.890869	8741.773412	9532.809062	8294.859015	6410.465634	13396.53031	6303.872203	4248.489584	13285.65414	9458.488395	8109.941906	3416.257063	12588.85435	5969.621008	5147.336491	6049.040252	7197.832734	6090.244358	14029.0505	13292.08289	6303.872203	8029.205224	9663.320894	8267.808829	10023.62794	10128.04313	8900.633273	4546.916551	5639.190868	9353.372734	15802.74486	9363.387748	11595.58838	9357.319449	6501.159079	6003.074346	11634.23862	7523.59236	8165.955138	9548.98613	2281.026582	10956.97477	13436.30499	7248.420782	6586.264224	14533.93326	7333.524271	9426.287603	10239.11584	7809.072138	11170.80523	8189.975273	5686.199498	7777.701942	6763.400991	6490.997257	11367.29029	6161.991278	16692.07912	8553.938223	4819.003271	5630.469621	26313.05368	12051.21328	10535.97536	5911.344282	14252.89182	11410.62477	6514.692946	8338.556054	11537.0549	14626.46239	6189.348028	22263.5225	9396.233683	10408.88571	12598.97439	9380.402851	9846.495011	7476.590665	9235.996353	7076.166077	10838.54087	6665.272775	7849.858324	9210.332088	11886.78397	8902.458706	8868.41554	
Succinic acid	717.5205006	604.2328937	1061.871843	622.0910675	727.8085348	701.7577618	293.6479375	899.2362994	972.8818163	685.4596625	550.5824005	778.6038756	715.8282394	351.0099194	387.8799358	1192.613655	364.6103692	874.9226801	848.4267876	582.346342	765.2594087	544.5558944	778.4328586	500.0573653	393.5048128	677.4467592	906.5941973	778.6038756	943.8810109	529.8420473	470.929766	400.468451	402.8836671	547.9347949	534.3468474	375.7716948	382.7009372	713.3845945	714.1164244	759.3019993	669.5162926	706.3803103	485.4163947	342.3773871	381.0560329	451.3617372	328.7171172	648.0359108	792.3800664	757.5998947	494.3725691	634.9217104	640.6673772	896.444768	774.0935683	492.1348957	216.7875841	873.1537689	521.2091289	279.3031278	426.0697612	574.0457795	529.8316505	405.2687877	404.2949564	565.5556612	356.8902605	554.5127526	945.5388768	1321.807591	948.4346836	536.1875954	484.9907075	817.7370789	1721.180695	1013.819891	1020.69727	1679.0289	1545.186701	1284.262576	2744.533359	1506.136741	906.5760678	1046.85484	757.5137581	781.7488145	1205.660013	1099.049936	1468.773233	1513.608419	1329.649654	567.3602792	693.0466372	748.2562196	642.2408189	983.7701653	
Tryptophan	24005.93508	30967.94763	35859.66973	13838.1461	17129.44435	17742.95288	23376.13952	18789.53716	13740.63646	16558.15714	13371.12787	18454.66787	21988.97027	51053.29108	20651.0645	20280.28497	22624.54452	16254.23311	24860.44425	26521.05283	13401.06471	18287.51543	14642.15347	20145.52877	10867.73437	30866.95974	16515.21635	149.5917903	19663.2554	13625.68214	20149.98198	16978.2997	26700.21663	15928.97422	11504.91403	22035.68827	24298.05576	28774.8109	27613.06188	25884.13808	41214.91227	16887.93347	16466.67869	14922.59169	15373.82192	17412.31714	20236.49224	24317.90347	15165.93432	38958.66557	24409.74565	22959.91953	18484.95405	13887.68451	20959.90715	17958.53422	15877.25023	17217.89578	23239.44303	19668.18156	24402.33036	32400.65393	76424.40555	25815.27715	39232.86354	34517.66942	16648.88102	21541.55999	25438.58684	39052.58804	23431.53582	47769.66155	20999.80115	67968.33566	75400.10858	17106.41108	17802.92654	19859.68728	19718.46537	17695.12211	27100.42287	22701.73668	23003.0053	31046.75975	30408.38422	22782.74787	17202.98035	13959.22838	26121.39951	15425.24482	17878.41505	21341.62239	21626.37903	27117.99598	26364.97584	36708.76454	
Xanthurenic acid	8.744942102	17.06345389	8.877731326	6.624220887	6.569207902	6.689506158	6.586442601	5.98268673	10.97471958	9.48151503	8.445376122	8.75517553	9.333940069	8.841518147	10.55747073	9.046245702	7.865918134	5.267630151	9.832094907	8.21733777	5.661059923	8.725242435	6.798892557	9.598781224	7.147090684	16.63874628	10.22702452	8.75517553	6.06614879	8.805574206	6.821935121	11.80708471	12.70543652	9.131125018	6.629428482	9.18532207	9.031611333	13.82291552	8.688648259	12.45160688	15.83408673	9.696091417	8.080798404	4.232717053	9.993640869	7.330977726	11.27240211	11.34293705	5.669143539	10.62480003	7.901678405	12.29815849	10.11242717	8.398528259	15.30002326	7.637503231	9.416178917	9.813246082	8.20209476	10.45350571	10.35566742	15.56009161	10.43047405	11.64836423	9.875788421	9.001092894	6.393399931	6.682443929	9.49866787	4.192586024	7.227726782	13.73547784	10.64255141	20.68689992	10.29964211	7.695870613	6.906751753	8.103074665	13.42553348	12.08219761	13.19007341	9.316497779	9.045195674	10.49975527	10.90389582	10.07713228	6.643523349	9.374304491	11.9365265	8.675345933	8.40607731	10.86265004	10.7520209	10.67953594	10.00405918	17.14245423	
4-hydroxyphenyllactate	632.1342344	186.4425989	399.6730231	198.1775169	423.263682	158.9756224	317.8279971	131.2466244	402.6874139	173.5178429	418.7647375	553.2839916	154.678277	317.3945432	278.2054868	363.7043448	272.7175008	334.131022	390.6252248	491.3753569	157.0953339	165.7137162	191.0929388	215.1803108	153.098246	618.9788521	643.4439854	317.3945432	460.1521073	420.8844804	159.3262899	435.1488405	192.6859556	256.8879257	452.3378685	190.0979679	408.0858222	253.6244998	137.7866432	290.3087954	325.4682155	287.0848264	222.7281106	180.1650101	263.8755931	166.6677072	189.0711412	420.3007214	403.0448183	352.7106647	237.3384507	212.3318883	140.9033795	312.9224238	367.4570178	166.6436859	299.9061672	287.2628087	143.8892657	200.0359675	162.2700362	184.7042046	186.2517518	279.3885292	241.1927949	324.3485778	228.0118166	815.1460856	264.8322911	207.0975973	242.8194756	1356.515725	232.0874091	489.4020103	444.698742	162.8201927	173.5229808	203.0171805	219.8721925	216.7672835	327.5876901	211.1005902	176.07877	216.4910907	222.4448673	292.9770992	137.4632178	188.4984766	182.3756824	84.77269973	160.977311	269.320702	289.7454888	284.3705617	281.2394893	341.0930505	
5-Methoxyindoleacetate	46.67038798	62.10854157	76.55899695	29.50519107	35.0215226	32.93854139	48.15678874	40.72144875	28.11332001	35.31779757	25.34771292	39.60406723	47.59804019	102.3619092	42.72711985	42.67174342	43.944999	33.40457017	51.00758411	53.90256449	24.93853723	39.50754193	27.07257801	40.31997756	22.06769362	64.32248066	34.65078241	17.02799693	36.59860278	26.37162744	41.64702555	35.26979975	54.58744699	31.36778378	23.47822131	46.87907442	50.23454741	57.62391227	63.48461547	52.27434478	89.63364882	34.50275003	33.07438585	26.18582307	34.20909273	34.01044854	37.64677144	50.58569549	29.35293779	81.82097458	51.04760392	47.36018437	37.05291908	29.14114418	44.43584952	37.72892952	31.01587383	35.90104678	47.03711443	37.68375764	53.99108081	67.96090443	143.8690776	53.11955751	80.96155865	70.29234595	35.10829568	42.03013098	47.13546619	74.89972587	46.62207363	102.4960531	43.3528877	141.7432849	150.1188472	35.89095117	36.72054971	38.93051073	37.77733667	35.84256727	55.23709183	46.92923291	44.91435062	68.07997455	64.03427341	44.48936668	31.51250771	27.15588782	50.71924923	30.92585765	33.41007588	41.68536062	46.27505763	57.02343407	57.71927497	75.14097333	
Ascorbic acid	6205.082829	7370.131195	8449.298517	6413.316453	15741.13993	6480.292799	8048.012763	7138.717507	6439.1458	6910.376015	5958.053274	6863.490804	6243.896278	6080.61126	6189.189245	7116.741112	10874.66633	8908.711126	4790.625252	4638.190661	6995.887636	6203.685092	7152.507179	4996.46375	6073.259464	12669.12942	12484.85319	6863.490804	7448.976585	8154.388803	4297.673045	7275.810838	6214.831195	6481.88564	8417.103135	6414.711535	6493.104856	8465.012079	8111.605122	7362.865812	11105.95725	6392.336149	5304.495507	3376.827877	5274.960547	5385.154707	6148.440644	6159.961929	7306.053639	12013.72114	7021.396815	10674.74027	8397.126303	6250.162424	6961.877884	12276.58722	8864.970695	7857.33998	6403.646661	4769.468393	7654.179199	6454.364089	5683.796459	5993.518249	5809.312691	9779.514076	5947.858696	6786.691306	7742.856245	16083.15448	7510.575077	8860.276587	7235.416697	12102.7422	9517.398983	6568.594771	7798.590497	8337.89229	10420.44051	6226.24153	26469.5952	8300.810471	5156.630532	7437.051702	8252.215756	6969.149054	4974.688977	5923.692004	7225.425545	11551.64431	3113.780937	7400.940327	9084.504187	9769.604944	6713.004573	6637.804502	
Benzoic acid	62.76076094	56.18695036	88.93035385	15.84986855	20.06528011	72.03466461	32.64258853	104.6970687	24.48730403	24.38522964	15.5858221	46.20387501	43.38889958	89.69677722	46.20387501	62.3020692	69.75872218	70.33104544	44.55358432	78.85417642	38.76783574	73.44058737	18.33977349	24.47254579	17.45207786	58.48468955	40.52786504	46.20387501	34.79273707	69.80933915	79.59541191	33.03117815	81.76843213	36.45450498	26.6529381	108.5833655	36.03132575	57.181179	40.48518512	65.98045695	87.41627038	29.18651299	12.68315481	229.7990137	60.26203728	43.79136472	23.79453488	59.12396381	70.90873041	33.31634814	116.4434015	25.09711857	102.4631204	37.61894043	101.8710697	92.24801907	66.11049748	76.71994071	42.23337955	56.10971217	66.72501602	69.32326932	76.79858453	134.3700224	35.01749971	46.50157135	83.32716067	72.41552509	80.04465011	78.37038903	108.8703386	38.92859993	71.36780149	96.36100024	103.7357353	127.4929801	92.08570625	78.37038903	128.9368232	123.6071707	91.26671037	103.9509556	86.51382878	47.3469711	55.79491282	108.6565774	113.8919713	90.18560036	69.69334507	37.21409905	104.6289776	66.81095137	51.92780293	101.1426154	71.51787658	107.1453158	
Biliverdin	1158.966217	2403.308145	1216.987364	857.4122709	392.2002215	1154.525757	844.5111237	637.6199501	2310.773575	1210.933108	1123.376299	1100.779741	1482.96291	268.7222847	571.3624896	1327.987962	1281.756543	990.9870763	1186.518335	765.4609358	1391.237018	1265.211139	832.4259513	1117.492298	526.2645414	1133.976571	1058.974276	637.6199501	896.1180079	609.6010233	1262.649961	809.9506554	941.3406458	1040.703003	620.3546153	693.7280864	968.6449065	1172.631415	651.4700526	542.029952	943.301909	6302.22878	994.2529255	520.0105908	742.501298	507.7980182	1275.975205	771.217051	488.6551792	627.9173494	861.7324098	2036.38277	731.6642143	556.5483887	1261.653392	1288.762662	676.8535839	1368.796664	689.4913826	828.6873009	640.0174409	1049.241959	376.4589757	604.2424249	566.3509368	494.5680637	944.0019261	350.0698599	416.7203896	624.738735	1128.485157	409.3592492	496.0246779	546.8312652	624.738735	517.2447192	580.6016937	492.669533	469.8324242	635.7644888	513.3751093	994.8130794	769.6271398	1013.470537	743.0382233	266.8358557	392.8700863	391.668442	731.0295146	557.0936658	504.105264	1010.989846	1236.794176	1222.65482	1567.123565	904.5478796	
Glutarate	105.287975	116.8756012	325.3329583	169.8160112	257.6667046	72.70484769	66.11386772	278.0645231	206.3396415	51.07002703	150.9277889	141.6531381	75.36528174	160.5166833	117.0793634	124.0533068	101.9328145	98.9221172	97.21733594	138.3043645	222.4082124	69.82042752	155.6655854	65.05658546	137.2081037	121.1514501	267.6184937	160.5166833	153.6938624	199.7371871	65.10929405	81.37383027	147.6997896	110.6765324	118.1270726	66.40434659	160.2614192	17.94912286	94.47825989	64.83338179	149.7789787	150.7473399	60.90834253	137.7489709	69.36829757	84.56211741	101.8876778	121.2281751	154.5573161	132.5724488	61.29606314	95.85581918	195.9363163	66.06393638	112.8151115	114.7215641	103.6692313	72.31585265	81.9898534	69.14503222	120.3813132	64.51731961	71.99688659	136.3720386	114.1970208	100.4048946	169.8531451	149.2417074	134.2911901	237.9376295	203.610753	194.956482	64.16602599	113.9842587	222.723268	86.88467613	125.2154171	111.2551916	179.4771598	117.87259	219.9337683	206.4459723	149.5525282	144.5548052	152.6603842	130.2507089	175.3129627	68.08440563	90.21195261	132.6349122	98.6994516	119.4781183	172.7754671	128.4235285	132.3377465	70.34525238	
3-Hydroxyanthranilic acid	60.12532448	57.58923598	68.64194075	35.44236096	47.15083746	28.61080773	65.87387375	69.62291752	40.77667654	35.56910966	49.96749823	50.01961547	46.25987671	139.7145058	33.87010248	43.64407612	50.99576619	55.37121839	51.05496219	56.13021221	18.20052873	47.57283955	45.28770505	20.86038441	45.2093284	36.4006221	47.78247791	899.5537502	51.11668107	49.90222431	26.48407474	41.43386498	57.03797269	37.88925704	47.45150963	62.44425174	77.14707807	49.20089783	51.70146509	38.94043947	189.400124	29.06044831	13.55706201	56.10552249	29.29872901	39.09157749	27.02136092	41.65781809	59.67703572	92.53545433	37.62430088	15.98763749	25.81718027	15.62451606	49.71801881	16.60656438	35.26081717	53.22199733	84.54716831	42.61252668	55.49735551	72.84095285	71.91167986	65.05553806	77.94264371	45.65248245	41.93209657	54.58061311	31.02026912	57.82200405	49.71669104	45.86160227	46.3951662	74.94389732	71.91167986	40.66459543	52.13249169	51.27314574	66.28959573	57.82200405	63.04566723	80.27395268	62.0342815	85.72574435	57.95875983	47.31747295	47.29481849	22.513131	67.37418501	24.94377836	58.15215827	81.22607717	72.54895751	47.19950042	68.02266286	77.99686416	
Indole-3-acetic acid	181.7255291	147.2242403	467.5210097	275.0832394	1568.826093	87.91611501	121.2743579	246.3637003	382.9037294	207.4626744	123.5614311	572.9078302	144.0985303	79.45527296	73.52434192	753.4481355	89.80630453	372.1253465	204.9419291	142.9378044	402.6351643	108.4079905	156.6478428	129.7734368	147.365553	324.3615002	303.0477217	246.3637003	507.2009117	331.6420995	283.9004667	285.5623853	177.4833962	123.8256757	343.4598603	119.8575183	82.39380927	627.7001561	163.0050007	187.8513184	337.1689803	305.4679971	187.850229	237.1730998	108.8914735	203.2538727	695.1426755	510.5576818	86.0748955	356.5911817	286.9643979	105.4263868	287.795453	164.5512129	194.7061194	157.2240281	140.5981144	166.7983834	194.7549414	180.9798015	532.9930186	217.9630318	156.2993533	303.8781037	232.3563286	236.3213155	268.2122139	537.2349765	616.7802471	328.6560205	346.2813079	693.395197	136.4450616	244.0901419	311.7332216	186.4766035	341.4323856	245.9435069	423.9886197	277.8232042	329.9026583	349.9431905	346.597688	306.7713215	227.8495851	158.4289193	392.1926904	289.4551958	523.105511	127.3278597	157.4502304	235.3082976	303.2657027	269.5748443	264.4481537	335.9903297	
Indole-3-methyl acetate	11.89570201	12.87139463	16.3118299	10.42698152	39.87262732	5.219264105	9.837909119	7.689476639	17.35844752	7.777262572	8.491832899	15.65747625	14.89688029	12.54555603	11.11005946	11.05073363	18.96597775	16.58625405	11.72141998	13.92485731	6.925358544	7.883141478	7.252759525	7.509252664	6.953317117	13.00816663	10.83197358	48.07477658	19.17060681	24.60605675	11.99885526	8.213020931	15.44780625	8.221496974	18.548736	9.260740496	10.78277949	21.18007836	13.02055817	18.62204328	24.00194177	8.413510083	9.976992176	1.735000326	10.94693173	9.049668462	14.20213875	16.89147137	11.10855431	20.66079167	15.65982299	12.20302282	10.51136244	7.178157985	10.08266359	7.776820147	13.83554047	8.409445777	11.5096386	15.49791248	13.60993311	18.44096851	15.3290535	20.62362312	17.52652462	18.80268146	13.36962109	31.36612827	19.04501311	17.12999838	21.90982254	61.0802104	16.46115304	22.91732671	22.05010705	8.874387139	16.6039644	10.54132729	9.405815096	13.99483961	30.55593807	10.90567976	12.51409545	27.03689218	22.88466299	16.37243335	8.388100746	10.66614144	22.2701984	13.53570356	9.775984853	14.94527182	14.91558318	16.02389108	16.59846017	23.10741079	
indoxyl sulfate	466.2703249	395.5465581	3681.873324	344.8657916	1271.423196	785.7429392	629.0709308	1041.878115	415.0121934	674.9376664	554.8127388	3262.262228	428.3598921	1460.539586	586.580714	1995.212972	706.8604358	5064.615457	341.5149474	2037.516867	1157.750043	309.6218018	721.0862618	415.3649169	708.0762708	54.22525554	2038.945354	1460.539586	1316.1174	1950.019571	724.4183704	2282.143187	663.7960469	1452.399415	5122.828978	652.6990251	963.3115024	1011.222087	1410.384595	624.4277347	2096.665288	1130.760349	1288.015592	931.0635135	1441.530848	2669.317707	1576.639568	1884.652935	224.1186831	593.266844	893.0312896	277.5511934	1259.001597	1612.388953	275.8899842	1431.406175	221.1134384	542.5028858	1132.333323	1193.958633	969.1192017	361.8624889	545.4033316	1451.809977	1618.463366	1172.792351	471.6030387	3288.869468	1720.026544	2277.38051	1242.466242	2124.60953	1950.911749	683.2858982	1046.472349	887.2229803	979.1031562	1209.386683	1312.896754	2100.283847	2060.371898	1040.797174	1664.544533	1453.202812	686.5317238	435.807367	950.9056749	117.6761547	1205.469321	813.9207185	498.5436195	1033.21293	1092.892123	1192.205807	1237.561426	681.6091414	
kynurenic acid	13.06130506	8.050711816	16.54335398	7.40143711	8.273543137	2.82077602	8.287352587	4.437482648	9.689005775	7.423150607	10.95049269	17.65676195	2.852561762	7.525976067	12.99822926	12.15498824	6.922435168	9.305679357	13.73709284	32.09120053	7.078584867	3.70141503	8.701393436	5.864504465	5.431735908	5.629841071	23.20043371	7.525976067	12.39621628	41.43833342	4.252271652	18.50832548	9.856398408	8.635523144	46.63374433	7.148766322	7.536966733	7.785472576	6.734323602	7.461967381	59.01996485	10.07183802	6.23960559	6.002220787	7.426842886	3.290257662	10.95690817	6.13883708	6.975795543	11.00485483	7.530419353	4.746689471	6.684110171	4.70339525	7.339717611	7.857593949	10.7375916	3.681793209	7.41204991	7.776532869	7.413683359	10.05960917	4.960092689	12.94048651	7.808858125	9.588169469	8.316365442	8.507960495	8.817049515	5.949297534	9.869788636	16.28803929	9.052514631	11.74187413	13.01304446	5.133166767	5.046853249	7.660295036	7.883915041	14.45211631	12.65500763	12.180903	9.571581279	8.735309589	9.503687788	11.04799902	7.586336447	5.013927002	9.656391197	6.827264136	9.947589608	9.171580606	9.958416689	8.437667625	9.513962813	14.32083555	
kynurenine	763.0347915	521.5136363	952.9356314	480.9195465	944.3183468	496.0122202	647.9042017	563.2401032	505.458833	565.5050421	704.8446631	1104.439213	391.8307999	620.0113718	716.5309667	823.7625227	794.324214	891.6180126	761.0427465	883.2335245	535.8827308	243.6525473	429.0851741	368.1720527	730.5852512	464.020702	1302.307497	730.5852512	796.4369591	1161.5049	366.86133	1146.242949	502.4623903	772.7928286	1195.454374	570.6762138	745.1374778	545.6012058	473.0230376	589.3971789	1928.647501	582.7787496	471.1766476	490.1748274	487.9170739	454.8491357	560.4965856	580.7611913	524.4184617	809.1455334	464.4911396	431.7638314	511.4231884	613.5571666	599.175847	539.5567073	665.555915	652.5091943	467.4636507	332.2305552	710.9729263	550.4272794	438.4641551	842.0325523	502.2405493	887.2412396	558.3741401	1159.662117	704.8332694	546.955189	591.6817786	899.5914376	640.9883689	874.8341701	967.8327853	428.6417364	401.5606673	575.3328896	529.6038333	469.9721775	596.541636	640.6552645	576.8055191	819.771422	563.1849573	551.557637	498.4244307	421.7430138	783.7774001	329.8219245	565.7580418	639.3453974	608.1859322	613.1199846	600.2425955	771.7980544	
N8-Acetylspermidine	95.85703468	41.71986007	47.69877812	142.6228949	39.12258382	23.88373802	32.68486739	33.35377894	47.4512234	14.4478587	38.20245072	56.70849957	19.9372117	28.39032938	51.95786374	39.48508783	88.74868811	56.39336904	52.14386759	33.62580722	35.81965623	52.22060344	20.98977268	39.48508783	238.0369702	85.64961344	45.24344613	45.24344613	52.39059646	43.46820361	20.91724159	109.29779	30.16072027	13.21674715	39.27430399	23.09377496	38.15640228	19.68810643	29.88006899	33.10918331	29.56013971	36.31042054	15.53828462	39.11087977	33.71501134	34.5200923	35.82512447	29.2184961	33.82372807	60.05845205	28.05730325	79.21147434	26.64136707	16.08257272	31.3425457	45.30401924	28.50175674	43.45839286	27.12584517	43.9873298	35.64876875	36.43604647	9.712723103	28.76764612	45.45337554	60.98423598	43.60653366	77.31388125	55.30942591	60.03068945	21.01390337	29.3198801	33.6598233	99.42327691	49.01785154	23.12932716	16.35570528	18.20430938	40.13059591	39.50396299	33.80345537	48.43853964	48.39883727	61.76336415	27.70337644	46.55089411	18.91556814	6.368244092	27.38988916	14.42143394	17.80676002	43.00685839	63.94134777	40.51635758	46.55459788	31.45416855	
N-Formylkenurenine	9.571365421	11.25177833	9.523868378	7.38674544	5.424509345	11.34188064	16.36286361	6.983500878	6.027789261	13.8412339	8.561002682	14.71525723	8.532908722	12.28210834	15.30794797	5.430067878	8.877795996	12.28210834	9.35915885	15.85583411	7.338298623	4.114714661	11.65215849	9.630198549	6.715854388	11.00956142	15.84960521	12.28210834	4.83098612	11.77029354	9.038211207	21.35685964	10.21486065	4.704194105	11.31014329	4.888613843	7.645227071	9.0734738	5.750750966	4.649946309	6.178467175	7.645227071	5.490362487	15.70535625	5.97551306	4.683680755	4.737387567	9.857846234	5.59131993	10.07161317	14.48241671	4.452950826	6.698529367	10.29329335	4.270415692	7.670895398	6.961966544	7.548447562	5.607051733	4.47789063	6.825546943	12.37230009	8.356439487	7.640236021	5.427571688	8.076323962	7.640236021	5.588498533	6.421948752	9.398334273	5.907684341	4.847536497	5.541753438	5.036245861	10.11519596	6.421948752	6.08961485	8.442200062	8.442200062	10.47876602	8.950549353	7.640236021	4.874806734	5.679738919	4.478936272	11.48804323	6.1290865	5.859831053	4.634357898	14.16366365	8.200391376	12.58559886	18.46170549	15.76169849	8.218003287	13.2743063	
Oleoylethanolamide	2.847117053	5.586778252	3.595500056	2.398326475	2.52483143	3.918093092	4.001630191	2.439174285	9.357223382	6.656444749	5.684911688	6.003909229	2.814626689	2.658602371	12.12198508	5.469765544	3.098945533	4.346885795	10.04954349	3.127350291	4.730145397	7.317528509	4.989679651	7.572033377	2.48245421	1.865788994	3.224051719	2.658602371	4.085130979	3.964082944	2.130060409	11.58917737	2.624614109	8.117484528	4.570051999	2.126775496	3.619349114	3.185706425	2.336896736	3.082110934	1.994363381	3.146438088	1.45865067	9.422248272	4.028771292	3.244591283	3.17903617	8.112630387	4.115185067	3.63145092	3.219693523	7.199989743	1.964783368	3.268528408	6.545904703	3.465883352	7.935501645	1.466636326	2.399815009	5.051376522	1.510971322	9.008467121	6.713226667	2.970652422	3.824315747	3.489446778	3.92730465	1.745009056	1.834235797	3.34904699	3.559434665	1.871149457	5.695706543	4.283084243	5.814890415	1.64651181	3.245226847	3.382691196	3.851527768	3.34904699	3.989617949	3.960702731	3.239136055	8.108604904	12.22743672	2.855322362	1.299262866	3.350298903	2.949878934	1.478691248	2.135834992	4.079582391	4.564018915	3.773093306	6.11668535	3.584639166	
Palmitic amide	72.47835165	87.57776485	54.50140314	52.12947429	63.93217249	57.87706164	52.20657601	74.84360832	80.73797225	76.50117802	82.00305028	66.29628775	57.36611621	65.40454182	90.9010076	56.7909592	71.71095836	86.71665772	78.74641735	56.33761915	72.19953676	66.06694911	65.87493515	73.03804787	67.64246275	74.88323873	61.41331899	66.29628775	73.82446376	108.5690478	73.45197569	102.9803653	67.14102198	89.84913892	71.07425161	45.41015585	62.23039646	75.37282413	90.8662702	63.95397821	60.64934613	67.23820738	75.62519102	366.3162922	84.65356056	65.06284119	70.48083975	84.47281767	67.59527911	77.65960823	58.09695163	113.8773038	60.98819658	68.57454016	87.10668161	55.88379787	65.33391776	59.97723665	66.26331711	255.8465155	70.30734794	192.3406267	117.3841054	81.28181291	105.7490658	145.2033927	69.22565491	119.7714071	186.536573	87.63575451	135.8488048	60.71127511	95.16425558	82.51230168	65.23938842	54.15677789	185.2597729	87.63575451	120.8919447	272.4964885	71.4304921	63.44999586	64.93330285	89.08972825	99.77962443	58.58653407	91.47685343	91.47393483	65.09170934	63.59821054	69.89403481	78.22352141	82.69093662	102.1584526	105.3615437	52.94116159	
Palmitoylethanolamide	3.311143276	7.06526063	4.622206828	1.982528433	2.803897086	3.562579453	4.490706173	3.657855832	9.914834954	8.793895571	7.307335837	6.811184126	3.780533085	3.330639578	13.61981121	6.770226158	4.441136125	4.076926618	13.31578478	3.844126277	5.783421647	8.965239072	4.773726238	9.166418342	2.699240376	2.88320596	3.898200274	3.657855832	5.583333531	5.630148011	3.313291999	15.79766726	3.960202506	13.91896679	4.763066692	3.086614345	3.609931297	4.357992449	4.635230182	5.111163039	2.682294637	3.62422018	1.569417801	12.15150625	4.875539677	3.320158394	5.891114182	11.56279029	4.590704162	6.058746179	5.510470954	8.836379469	2.806669205	3.435858052	9.712658096	4.43450314	9.308842263	2.631857725	3.358621781	8.893605337	3.439435322	13.91766438	10.15732407	6.926281388	7.219460745	4.712549731	6.246029964	3.033575239	3.575310738	5.561987717	4.605948045	2.817364127	9.659602784	9.411369234	9.91408227	2.791992848	6.536881392	5.561987717	6.302275566	10.88740418	6.827330378	4.968381603	5.36828887	13.0094253	17.73785326	4.056756287	2.479814386	6.754333212	3.386459736	3.036860657	6.703494495	5.991402682	6.306664603	5.681612515	8.84625293	6.204126655	
3-Hydroxykynurenine	108.0299508	56.25733885	53.59526921	108.7699064	225.553739	78.46967837	106.9417535	93.93655723	136.0115728	52.91663476	52.00798121	221.2158931	110.8110006	64.90197379	51.72552718	186.9850058	118.8708738	176.6838531	80.69121301	148.6105417	125.4319872	82.42462294	91.45114108	53.6634581	101.1142659	93.24944589	120.4492011	101.1142659	111.5275054	184.8268246	81.47210994	204.1743682	97.70578168	114.2187285	255.8100645	90.96221535	141.6943236	56.15597405	73.46216417	162.2372179	73.46686841	128.1352971	87.58648987	75.92323948	85.48419182	79.35831585	97.32270382	105.1407714	73.37621097	126.2238258	51.62960364	87.75284599	106.9583358	94.31302058	97.42154681	73.46686841	114.450457	72.90028053	106.947537	88.27927975	121.7765974	67.5069619	52.32664248	111.9347877	57.21631081	89.92231456	82.07686448	231.8281355	81.65400582	69.37438057	110.2414532	110.8609765	106.7502107	72.79569655	57.29841004	105.3700327	109.3572621	105.8947401	101.240385	106.7502107	106.5022457	82.62792416	108.4894247	56.68640626	98.15891593	116.8455758	157.5594873	114.0703574	103.6290775	95.23124101	92.58821454	57.90391523	54.42012437	52.75490322	53.74292536	57.66604819	
Phenylethylamine	2.80160809	2.076227227	2.947361104	1.126913572	0.919318965	1.392041247	2.035569591	1.57519847	1.817051042	1.865730804	2.245366338	0.779572021	1.916601984	1.637789395	1.583269856	0.663781278	2.837838349	6.719127076	2.528272006	0.958156262	1.806450468	1.263722165	0.340152346	1.57910557	1.454659906	12.20210128	2.07578362	25.39301776	4.689662126	1.976363765	3.244026292	1.220465042	0.821306512	1.296197852	1.087177267	0.507238189	4.342533202	7.143250829	4.634849483	2.389949363	0.616012268	1.860978576	2.310771031	6.189880083	1.296197852	1.571738676	1.249852817	1.225127096	4.015498818	5.607446632	2.923455175	4.048075887	1.971005883	1.852652648	1.604797107	2.012280722	1.652459583	2.509944769	1.88150071	1.343809166	6.757104332	5.421921403	1.060282493	2.004161549	2.297702742	3.061531665	1.675527391	2.512245577	1.022395149	3.711384653	1.944270803	1.507308837	7.513656709	2.852030376	2.796441182	0.724485595	0.942482659	1.480233956	1.46720059	1.95311102	2.487705503	1.925756871	2.415222552	3.616267115	2.051312642	6.026498442	1.407062651	1.407062651	2.015545824	2.685288194	2.038514933	4.554472785	3.985372565	3.683560833	4.579460956	2.15086334	
phenyllactate	128.3211352	37.43058852	67.82708992	30.16300597	286.9261211	38.99801386	46.95526396	23.1871654	71.07255887	28.71255244	95.56848566	88.99132301	26.27862457	85.4787133	47.48721033	59.44472272	58.82568321	70.28860336	65.79265871	72.97426906	29.73185388	26.96563759	44.41919886	32.960517	36.57466445	123.8328479	100.3549475	85.4787133	121.2557678	93.0014169	24.70511854	98.85956027	34.55031638	35.40391589	85.12551731	36.87925837	63.05114986	40.59308279	23.62304781	51.48534277	105.7035802	41.99036913	42.74632955	36.53653455	24.52517237	26.41696457	40.52004417	45.28922676	77.56245568	53.98607473	35.2744782	42.77362578	25.6610515	48.73233023	78.1477934	40.44917798	95.27891177	120.5310857	25.91222852	36.47750564	33.02806349	35.7451855	45.60379614	54.42761913	52.25914032	67.17306305	42.88730905	74.25776391	44.3207211	38.73947228	36.69447097	86.54709271	49.80588568	84.43168384	68.38565226	44.09206502	36.24816745	34.07182787	34.42299694	41.55288695	61.90953676	33.32795457	41.50090036	45.74164589	50.13360557	65.69752325	76.53290784	58.911752	63.00566468	27.92343278	27.17179841	55.93422231	52.85386724	47.26163717	50.8249603	66.82003769	
Salicylic acid	18.27060356	17.81514236	17.28157447	19.54193827	15.61093233	14.84839772	11.76246401	23.48507817	14.04937307	20.07401332	28.08534598	35.07722955	15.76672732	18.94866192	11.64924427	14.63014427	14.90813727	27.93063369	19.79418722	14.29034845	17.68368082	13.71389683	10.94783485	19.74545059	14.94148026	14.84917909	21.88148664	21.88148664	37.28127442	18.99993722	20.44302025	7143.231527	18.41201696	15.6090536	232.3389068	15.88386857	21.10755947	26.94285856	26.96137319	62.25034877	22.06111085	18.71244876	19.28711242	46.43596112	36.26521369	17.5668035	30.48044801	16.07620634	97.37881563	61.33893309	40.55403136	20.57398436	20.21261747	16.72978713	20.84570251	19.66278078	53.04735957	14.02619246	28.16003393	20.96468335	45.39896308	59.13562806	25.15374844	116.2595348	36.24431257	50.0413414	30.78501704	33.83962776	91.04882593	24.40577537	32.71742988	64.77870363	67.5919639	71.28406198	42.76500496	27.84115218	41.00994989	27.85507183	30.32108243	51.10035293	52.82307187	467.711412	64.54185941	61.80603079	50.38852243	27.86270582	103.204085	55.00235261	37.40621464	38.19092885	33.01295162	95.20644203	102.6710864	87.50604696	94.93152928	70.47776033	
Serotonin	89.84585991	128.5958472	63.45775957	11.04644387	67.5504459	27.98454184	64.27114445	122.7329307	67.6715179	163.905645	28.90009069	115.2523585	306.4887713	95.04418764	107.9125247	110.5067895	125.1129824	245.13403	83.1794838	76.48049855	69.88221942	154.7311946	166.0096679	165.4738302	149.889749	99.97758085	214.077562	122.7329307	163.1845298	98.73805158	127.8987649	73.75239148	183.9548564	122.7313767	79.16186575	199.9893653	126.0125149	157.4990509	113.512301	13.57457714	99.3999569	111.2520595	95.57055474	76.73839555	126.3360892	116.4575779	157.5670681	80.9599882	135.9112603	295.0749701	144.9324942	100.3918161	169.5566328	138.0883562	68.80537804	93.25049705	33.76621871	18.50031051	155.3121943	182.912644	224.275414	121.6297062	199.314031	315.0292481	552.5902553	139.5949273	193.4800423	179.367674	135.0110468	330.5870179	140.7721292	150.6971	209.7957282	161.1296001	170.0838661	85.53613611	150.9407623	104.3030649	135.2137958	195.173626	147.0305531	24.46074177	218.8975339	229.2066266	189.0817162	263.8788596	119.9029526	202.3161829	140.2775774	218.3379064	67.75547817	131.9255088	147.1794111	144.8498499	147.5181692	239.9897581	
spermidine	216.6499334	19.05039207	23.18968849	78.11767708	52.18936836	90.19167957	33.0270339	58.96519642	43.53611564	57.17677657	66.22700486	58.88322953	12.87284712	25.88424884	40.1152513	25.31727424	60.74064555	29.91955946	81.58353051	43.12256928	14.03968458	18.94427667	25.54978925	41.27268351	27.88415908	20.68592028	36.46231901	36.46231901	59.67267137	46.61827799	29.25929124	35.89882504	27.18187008	15.04443903	42.3807472	30.2160414	47.6642578	52.599347	13.24125095	3.835333781	63.4808995	37.05000246	50.1766243	56.29567635	23.23403484	30.7333432	20.31627005	37.99349095	75.10401452	20.27061172	28.78353347	34.76556735	12.67189562	22.37726836	38.66412354	21.36275116	37.1910012	36.91025271	7.782103252	19.08882616	5.883813535	3.160552952	0.005896156	10.43940519	8.083147768	15.19101827	3.843408211	45.06993263	4.702378762	46.34167348	13.66481491	25.52255975	19.76829412	9.47930534	17.32037347	7.383511655	4.365991452	4.80731681	8.691675874	24.88209327	13.8882775	10.03825465	4.263841156	11.70525961	9.171382152	15.88270288	1.95455925	19.08882616	61.34184715	57.85630922	75.03162273	39.43530175	37.87611228	37.37982581	28.49981925	33.58811688	
Sphinganine	51.12147203	53.5462177	36.04639657	36.62219229	48.12724345	38.07844265	33.73111029	47.12537541	44.21097189	108.7923423	61.00813793	51.05169777	37.62647156	33.05240212	80.37991326	53.90419848	41.19176327	42.89258941	57.25817807	42.64256583	37.99923888	36.00651881	45.90487243	49.6576217	38.45430328	41.38532923	62.71880959	47.12537541	37.61035118	39.89713045	34.25471198	67.54674524	38.57071583	46.07477731	43.49115702	36.50372661	30.71147513	36.76525094	41.53917914	34.68031582	31.79750851	30.5014014	33.72337764	41.3261808	49.95066195	34.68637854	40.1196644	43.10775998	56.37982314	41.97222983	38.59050576	46.68881214	39.94420025	53.44995746	43.23603019	38.40669458	45.56499875	46.10620593	33.85320754	37.48055571	35.36540805	50.4637512	34.70094287	35.40779842	37.81431602	49.1464714	36.18820806	36.1479946	40.70699907	37.07981383	48.91985146	37.00619983	47.62544514	52.27703952	41.59133841	30.92545296	38.43777696	37.07981383	38.95639049	41.63972628	46.25143223	37.66382207	34.89934086	61.64991923	73.4494515	40.57344729	34.02146725	48.04252491	36.15691154	38.65791055	48.86210032	45.25600173	42.36645345	45.35453932	44.48315226	43.61428829	
Sphinganine 1-phosphate	330.4519145	296.5247366	243.1253165	271.150362	162.88956	263.2749496	182.814749	464.5387826	270.5611004	217.8164937	187.2741306	258.5153678	341.919097	133.1564469	260.0221108	316.5458439	281.397856	423.0373805	395.58257	296.2918654	260.534698	201.9183757	191.1064343	282.6723332	299.6695581	184.53797	517.8965184	299.6695581	164.8253642	170.5307322	317.1588212	292.0719074	389.485451	415.6535249	199.0719178	213.3836925	231.9621086	218.004646	321.1160255	231.2009748	200.9137665	179.5286021	185.2770503	104.8708945	348.8666301	242.4752916	258.3953841	275.8044412	208.7342898	291.7535503	295.8043198	346.2453434	185.7706677	305.3253352	224.1054523	234.8771983	195.9569373	175.7291965	144.183753	336.8956247	160.1583796	194.2119871	146.3583582	197.4922186	197.5995622	296.2048501	267.8162767	383.806581	410.7766256	196.6843263	349.4322869	282.4872002	318.5820612	315.3501368	260.4326079	102.2714345	154.4353693	163.8393446	169.8754828	196.6843263	228.3963376	276.6092949	190.0857625	692.6515253	365.6051995	211.6344866	144.5684511	309.5202309	113.6190559	230.1022238	351.4981429	278.3533114	348.7994195	351.0250137	428.3183814	419.7720683	
Sphingosine	81.33551614	66.75764234	34.78863052	29.1703163	96.01926633	74.64839559	36.24216239	65.41232643	43.90159682	364.6083456	123.1364778	65.61437759	28.89421683	16.50294915	12.00866948	64.12929846	56.5686022	37.17639901	80.20343063	54.06991281	25.66122051	22.04906281	63.55830451	45.06766965	27.44494259	37.65708823	87.53105224	65.41232643	33.39283205	42.337872	23.80737396	93.15631466	30.75351461	36.05818753	38.99593113	18.85740951	20.38237216	20.16579313	44.49119242	25.10277134	19.06459803	14.04709405	19.3220592	35.14048309	47.16434269	23.24834948	26.86881682	40.79869124	77.55231804	33.84601024	31.74830886	30.5222021	26.13827513	68.49848785	35.78117483	29.3336208	38.71355013	28.43325258	16.4784172	24.04286382	19.97125775	28.48072429	22.69382519	22.3294547	30.06001848	56.11433825	29.30477078	39.55850136	33.07729426	32.98636942	35.39405952	30.19943522	32.44745046	73.94042088	53.39682922	11.53503436	7.701836106	27.56765488	24.31831002	32.98636942	43.20946507	25.54474404	20.92276095	74.30060085	101.9124428	22.34179156	18.17545657	32.71728731	26.71931007	25.34502132	39.96516486	39.12206304	47.83749267	47.1526965	75.86025021	54.08835446	
Sphingosine 1-phosphate	636.0337065	485.8246642	345.3176172	429.8561956	263.5483384	520.5922308	272.7922482	675.9072667	593.3990147	399.2154676	273.1868243	420.4839825	552.1589013	208.3748574	528.1651545	416.1332563	473.6620291	508.3261564	707.7978219	438.3942254	339.2899471	306.9037538	226.0491115	446.983499	533.2234239	299.6430057	745.1902846	2779.765809	274.6673481	303.1821761	428.7752041	412.7790776	450.6669063	509.6663095	358.4774103	432.6027501	451.0727568	489.4583612	461.7632784	325.1948623	387.5696613	293.4073834	314.6964814	125.9808046	463.7234072	442.3763394	359.4351044	533.853253	299.4732388	359.1070655	544.0670027	416.6869603	263.4584373	510.538803	589.1647329	374.5793318	356.1629348	252.6788645	249.0833035	510.6846994	304.0705	273.3624658	289.7329489	227.5341639	287.1080631	453.2654938	513.6147784	580.5311924	505.242012	572.1337134	435.0543837	435.9795166	581.5335609	577.3743335	457.3825678	200.8192921	300.5080174	266.2152973	353.7152193	396.8003284	363.4912309	370.0839687	335.8462974	745.789738	538.4177471	385.4237181	265.1778619	543.5817518	241.8150061	364.2763508	541.6503377	443.2373949	439.6553877	350.3448418	411.4451441	667.1312506	
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Class
1,5-Anhydrosorbitol	Microbiota-derived metabolites
Succinic acid	Microbiota-derived metabolites
Tryptophan	Microbiota-derived metabolites
Xanthurenic acid	Microbiota-derived metabolites
4-hydroxyphenyllactate	Microbiota-derived metabolites
5-Methoxyindoleacetate	Microbiota-derived metabolites
Ascorbic acid	Microbiota-derived metabolites
Benzoic acid	Microbiota-derived metabolites
Biliverdin	Microbiota-derived metabolites
Glutarate	Microbiota-derived metabolites
3-Hydroxyanthranilic acid	Microbiota-derived metabolites
Indole-3-acetic acid	Microbiota-derived metabolites
Indole-3-methyl acetate	Microbiota-derived metabolites
indoxyl sulfate	Microbiota-derived metabolites
kynurenic acid	Microbiota-derived metabolites
kynurenine	Microbiota-derived metabolites
N8-Acetylspermidine	Microbiota-derived metabolites
N-Formylkenurenine	Microbiota-derived metabolites
Oleoylethanolamide	Microbiota-derived metabolites
Palmitic amide	Microbiota-derived metabolites
Palmitoylethanolamide	Microbiota-derived metabolites
3-Hydroxykynurenine	Microbiota-derived metabolites
Phenylethylamine	Microbiota-derived metabolites
phenyllactate	Microbiota-derived metabolites
Salicylic acid	Microbiota-derived metabolites
Serotonin	Microbiota-derived metabolites
spermidine	Microbiota-derived metabolites
Sphinganine	Microbiota-derived metabolites
Sphinganine 1-phosphate	Microbiota-derived metabolites
Sphingosine	Microbiota-derived metabolites
Sphingosine 1-phosphate	Microbiota-derived metabolites
METABOLITES_END
#END