#METABOLOMICS WORKBENCH zys1986062186_20250821_200342 DATATRACK_ID:6321 STUDY_ID:ST004188 ANALYSIS_ID:AN006958 PROJECT_ID:PR002641 VERSION 1 CREATED_ON September 16, 2025, 12:05 am #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: Urine targeted ST:STUDY_TYPE Observational study ST:STUDY_SUMMARY In order to explore the metabolic differences between the two main traditional ST:STUDY_SUMMARY Chinese medicine syndromes of gallstones - "Liver Qi Stagnation" (LQS) and ST:STUDY_SUMMARY "Liver and Gallbladder Damp Heat" (LGDH), this study employed three targeted ST:STUDY_SUMMARY metabolomics methods for the analysis of urine. Our aim was to identify ST:STUDY_SUMMARY objective biomarkers in urine for the differentiation of the diseases and to ST:STUDY_SUMMARY elucidate the underlying biological basis. A total of 204 metabolites were ST:STUDY_SUMMARY collected from the urine. 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 SRN1 SRN1 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN1.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN1.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN1.mzML SUBJECT_SAMPLE_FACTORS SRN3 SRN3 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN3.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN3.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN3.mzML SUBJECT_SAMPLE_FACTORS SRN4 SRN4 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN4.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN4.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN4.mzML SUBJECT_SAMPLE_FACTORS SRN6 SRN6 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN6.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN6.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN6(2).mzML SUBJECT_SAMPLE_FACTORS SRN8 SRN8 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN8.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN8.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN8.mzML SUBJECT_SAMPLE_FACTORS SRN9 SRN9 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN9.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN9.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN9.mzML SUBJECT_SAMPLE_FACTORS SRN11 SRN11 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN11.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN11.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN11.mzML SUBJECT_SAMPLE_FACTORS SRN12 SRN12 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN12.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN12.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN12.mzML SUBJECT_SAMPLE_FACTORS SRN15 SRN15 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN15.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN15.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN15.mzML SUBJECT_SAMPLE_FACTORS SRN16 SRN16 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN16.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN16.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN16.mzML SUBJECT_SAMPLE_FACTORS SRN17 SRN17 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN17.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN17.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN17.mzML SUBJECT_SAMPLE_FACTORS SRN18 SRN18 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN18.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN18.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN18.mzML SUBJECT_SAMPLE_FACTORS SRN20 SRN20 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN20.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN20.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN20.mzML SUBJECT_SAMPLE_FACTORS SRN21 SRN21 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN21.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN21.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN21.mzML SUBJECT_SAMPLE_FACTORS SRN22 SRN22 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN22.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN22.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN22.mzML SUBJECT_SAMPLE_FACTORS SRN24 SRN24 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN24.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN24.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN24.mzML SUBJECT_SAMPLE_FACTORS SRN25 SRN25 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN25.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN25.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN25.mzML SUBJECT_SAMPLE_FACTORS SRN27 SRN27 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN27.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN27.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN27.mzML SUBJECT_SAMPLE_FACTORS SRN28 SRN28 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN28.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN28.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN28.mzML SUBJECT_SAMPLE_FACTORS SRN29 SRN29 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN29.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN29.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN29.mzML SUBJECT_SAMPLE_FACTORS SRN30 SRN30 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN30.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN30.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN30.mzML SUBJECT_SAMPLE_FACTORS SRN31 SRN31 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN31.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN31.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN31.mzML SUBJECT_SAMPLE_FACTORS SRN32 SRN32 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN32.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN32.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN32.mzML SUBJECT_SAMPLE_FACTORS SRN33 SRN33 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN33.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN33.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN33.mzML SUBJECT_SAMPLE_FACTORS SRN34 SRN34 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN34.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN34.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN34.mzML SUBJECT_SAMPLE_FACTORS SRN36 SRN36 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN36.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN36.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN36.mzML SUBJECT_SAMPLE_FACTORS SRN37 SRN37 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN37.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN37.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN37.mzML SUBJECT_SAMPLE_FACTORS SRN38 SRN38 Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-SN38.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-SN38.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-SN38.mzML SUBJECT_SAMPLE_FACTORS QZN1 QZN1 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN1.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN1.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN1.mzML SUBJECT_SAMPLE_FACTORS QZN2 QZN2 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN2.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN2.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN2.mzML SUBJECT_SAMPLE_FACTORS QZN3 QZN3 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN3.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN3.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN3(3).mzML SUBJECT_SAMPLE_FACTORS QZN4 QZN4 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN4.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN4.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN4.mzML SUBJECT_SAMPLE_FACTORS QZN5 QZN5 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN5.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN5.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN5.mzML SUBJECT_SAMPLE_FACTORS QZN6 QZN6 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN6.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN6.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN6.mzML SUBJECT_SAMPLE_FACTORS QZN8 QZN8 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN8.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN8.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN8.mzML SUBJECT_SAMPLE_FACTORS QZN10 QZN10 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN10.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN10.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN10.mzML SUBJECT_SAMPLE_FACTORS QZN11 QZN11 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN11.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN11.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN11.mzML SUBJECT_SAMPLE_FACTORS QZN12 QZN12 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN12.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN12.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN12.mzML SUBJECT_SAMPLE_FACTORS QZN13 QZN13 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN13.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN13.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN13.mzML SUBJECT_SAMPLE_FACTORS QZN14 QZN14 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN14.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN14.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN14.mzML SUBJECT_SAMPLE_FACTORS QZN15 QZN15 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN15.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN15.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN15.mzML SUBJECT_SAMPLE_FACTORS QZN16 QZN16 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN16.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN16.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN16.mzML SUBJECT_SAMPLE_FACTORS QZN17 QZN17 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN17.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN17.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN17.mzML SUBJECT_SAMPLE_FACTORS QZN18 QZN18 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN18.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN18.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN18.mzML SUBJECT_SAMPLE_FACTORS QZN19 QZN19 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN19.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN19.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN19.mzML SUBJECT_SAMPLE_FACTORS QZN20 QZN20 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN20.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN20.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN20.mzML SUBJECT_SAMPLE_FACTORS QZN21 QZN21 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN21.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN21.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN21.mzML SUBJECT_SAMPLE_FACTORS QZN22 QZN22 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN22.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN22.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN22.mzML SUBJECT_SAMPLE_FACTORS QZN23 QZN23 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN23.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN23.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN23.mzML SUBJECT_SAMPLE_FACTORS QZN24 QZN24 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN24.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN24.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN24.mzML SUBJECT_SAMPLE_FACTORS QZN25 QZN25 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN25.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN25.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN25.mzML SUBJECT_SAMPLE_FACTORS QZN26 QZN26 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN26.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN26.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN26.mzML SUBJECT_SAMPLE_FACTORS QZN27 QZN27 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN27.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN27.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN27.mzML SUBJECT_SAMPLE_FACTORS QZN28 QZN28 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN28.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN28.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN28.mzML SUBJECT_SAMPLE_FACTORS QZN29 QZN29 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN29.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN29.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN29.mzML SUBJECT_SAMPLE_FACTORS QZN30 QZN30 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN30.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN30.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN30.mzML SUBJECT_SAMPLE_FACTORS QZN31 QZN31 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN31.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN31.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN31.mzML SUBJECT_SAMPLE_FACTORS QZN33 QZN33 Sample source:Urine | Factor:Liver Qi Stagnation RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-QN33.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-QN33.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-QN33.mzML SUBJECT_SAMPLE_FACTORS DZN1 DZN1 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN1.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN1.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN1.mzML SUBJECT_SAMPLE_FACTORS DZN2 DZN2 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN2.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN2.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN2.mzML SUBJECT_SAMPLE_FACTORS DZN3 DZN3 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN3.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN3.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN3.mzML SUBJECT_SAMPLE_FACTORS DZN4 DZN4 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN4.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN4.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN4.mzML SUBJECT_SAMPLE_FACTORS DZN5 DZN5 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN5.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN5.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN5.mzML SUBJECT_SAMPLE_FACTORS DZN6 DZN6 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN6.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN6.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN6(4).mzML SUBJECT_SAMPLE_FACTORS DZN7 DZN7 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN7.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN7.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN7.mzML SUBJECT_SAMPLE_FACTORS DZN8 DZN8 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN8.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN8.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN8.mzML SUBJECT_SAMPLE_FACTORS DZN9 DZN9 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN9.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN9.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN9.mzML SUBJECT_SAMPLE_FACTORS DZN10 DZN10 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN10.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN10.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN10.mzML SUBJECT_SAMPLE_FACTORS DZN11 DZN11 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN11.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN11.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN11.mzML SUBJECT_SAMPLE_FACTORS DZN12 DZN12 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN12.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN12.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN12.mzML SUBJECT_SAMPLE_FACTORS DZN13 DZN13 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN13.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN13.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN13.mzML SUBJECT_SAMPLE_FACTORS DZN15 DZN15 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN15.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN15.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN15(3).mzML SUBJECT_SAMPLE_FACTORS DZN16 DZN16 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN16.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN16.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN16.mzML SUBJECT_SAMPLE_FACTORS DZN17 DZN17 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN17.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN17.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN17.mzML SUBJECT_SAMPLE_FACTORS DZN18 DZN18 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN18.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN18.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN18.mzML SUBJECT_SAMPLE_FACTORS DZN19 DZN19 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN19.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN19.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN19.mzML SUBJECT_SAMPLE_FACTORS DZN20 DZN20 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN20.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN20.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN20.mzML SUBJECT_SAMPLE_FACTORS DZN21 DZN21 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN21.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN21.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN21.mzML SUBJECT_SAMPLE_FACTORS DZN22 DZN22 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN22.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN22.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN22.mzML SUBJECT_SAMPLE_FACTORS DZN23 DZN23 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN23.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN23.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN23.mzML SUBJECT_SAMPLE_FACTORS DZN24 DZN24 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN24.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN24.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN24.mzML SUBJECT_SAMPLE_FACTORS DZN25 DZN25 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN25.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN25.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN25.mzML SUBJECT_SAMPLE_FACTORS DZN26 DZN26 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN26.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN26.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN26.mzML SUBJECT_SAMPLE_FACTORS DZN27 DZN27 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN27.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN27.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN27.mzML SUBJECT_SAMPLE_FACTORS DZN28 DZN28 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN28.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN28.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN28.mzML SUBJECT_SAMPLE_FACTORS DZN29 DZN29 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN29.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN29.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN29.mzML SUBJECT_SAMPLE_FACTORS DZN31 DZN31 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN31.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN31.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN31.mzML SUBJECT_SAMPLE_FACTORS DZN32 DZN32 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN32.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN32.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN32.mzML SUBJECT_SAMPLE_FACTORS DZN33 DZN33 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN33.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN33.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN33.mzML SUBJECT_SAMPLE_FACTORS DZN34 DZN34 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN34.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN34.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN34.mzML SUBJECT_SAMPLE_FACTORS DZN35 DZN35 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-DN35.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-DN35.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-DN35.mzML SUBJECT_SAMPLE_FACTORS UQC1 UQC1 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-UQC-1.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-UQC-1.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-UQC-1.mzML SUBJECT_SAMPLE_FACTORS UQC2 UQC2 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-UQC-2.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-UQC-2.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-UQC-2.mzML SUBJECT_SAMPLE_FACTORS UQC3 UQC3 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-UQC-3.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-UQC-3.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-UQC-3.mzML SUBJECT_SAMPLE_FACTORS UQC4 UQC4 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-UQC-4.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-UQC-4.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-UQC-4.mzML SUBJECT_SAMPLE_FACTORS UQC5 UQC5 Sample source:Urine | Factor:Health RAW_FILE_NAME(Raw file name)=M1/DataM1-DSZ-SSY-20230518-UQC-5.mzML; RAW_FILE_NAME(Raw file name)=M2/DataM2-DSZ-SSY-20230511-UQC-5.mzML; RAW_FILE_NAME(Raw file name)=M4/DataM4-DSZ-SSY-20230506-UQC-5.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 Urine 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 Ten levels of working solutions were generated through serial dilution from the MS:MS_COMMENTS mixed stock solutions and prepared for calibration.The metabolites were ionized MS:MS_COMMENTS by a TurboVTM heated electrospray ionization source and scheduled MRM was MS:MS_COMMENTS conducted in both positive and negative modes. Polarity switching (for MRM) was MS:MS_COMMENTS used and detail information for instrument setting parameters was shown in the MS:MS_COMMENTS uploaded file. The optimal parameters of mass spectrometer were as follows: MS:MS_COMMENTS curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in MS:MS_COMMENTS negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 MS:MS_COMMENTS ℃. The mass chromatogram peaks of metabolites were extracted and integrated MS:MS_COMMENTS using the in-house software OS (AB Sciex, Singapore). Each peak was MS:MS_COMMENTS automatically identified based on the retention time and MRM parameters of MS:MS_COMMENTS standards, with an overall afterward manual check. And the quantitative results MS:MS_COMMENTS for each metabolite were calculated by correcting with isotopically labelled MS:MS_COMMENTS internal standards as well as utilizing the standard curve for each analyte. The MS:MS_COMMENTS wiff file provided includes all the samples in the batch. The sample names and MS:MS_COMMENTS sample ID are consistent. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/ml MS_METABOLITE_DATA_START Samples SRN1 SRN3 SRN4 SRN6 SRN8 SRN9 SRN11 SRN12 SRN15 SRN16 SRN17 SRN18 SRN20 SRN21 SRN22 SRN24 SRN25 SRN27 SRN28 SRN29 SRN30 SRN31 SRN32 SRN33 SRN34 SRN36 SRN37 SRN38 QZN1 QZN2 QZN3 QZN4 QZN5 QZN6 QZN8 QZN10 QZN11 QZN12 QZN13 QZN14 QZN15 QZN16 QZN17 QZN18 QZN19 QZN20 QZN21 QZN22 QZN23 QZN24 QZN25 QZN26 QZN27 QZN28 QZN29 QZN30 QZN31 QZN33 DZN1 DZN2 DZN3 DZN4 DZN5 DZN6 DZN7 DZN8 DZN9 DZN10 DZN11 DZN12 DZN13 DZN15 DZN16 DZN17 DZN18 DZN19 DZN20 DZN21 DZN22 DZN23 DZN24 DZN25 DZN26 DZN27 DZN28 DZN29 DZN31 DZN32 DZN33 DZN34 DZN35 UQC1 UQC2 UQC3 UQC4 UQC5 Factors Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver-Gallbladder Damp-Heat Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Liver Qi Stagnation Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health Sample source:Urine | Factor:Health 1,5-Anhydrosorbitol 82196.17995 37640.56731 179371.8976 30320.31115 90869.36794 58285.05353 131537.6524 126626.5001 65545.17093 67400.77348 73098.72621 79869.76886 297977.2733 51199.98416 39227.64183 115255.7264 73496.572 73319.10091 73227.46609 65299.70728 60644.03375 104445.2298 80481.49446 53228.31378 132152.7794 136706.3257 166697.8434 77200.42264 73453.46806 53091.87757 151648.1009 106354.3254 143637.316 75601.88864 65131.47456 22983.01326 69037.84392 109357.6131 154602.0314 60492.19612 67339.80778 48985.57196 33647.39187 34218.72325 65887.28313 41839.69557 114844.5394 54615.23299 42006.04748 40928.36836 52313.71809 130535.5221 83259.59252 54894.76722 33093.22097 37075.0045 97335.92346 114348.4292 35267.84301 30643.72578 87848.50042 54359.90015 236240.8915 198853.1206 26138.66111 96707.44005 65112.60613 119851.1943 63190.26223 75256.28174 22241.17549 296491.8598 51357.18364 80509.00065 48680.09954 118094.7245 49020.20031 47975.11853 102212.4717 34209.61849 23427.79971 63491.843 53963.82455 20728.54885 20438.10844 103063.6238 52293.94811 83262.55161 51119.18415 58949.72691 27558.96012 72034.51935 87668.84986 79711.72228 80090.70859 74069.79697 3-Hydroxypropionic acid 2256.291392 2626.780119 7744.399349 801.6907623 2931.300909 6878.215779 8457.017409 25524.35785 1007.667479 5424.61848 2532.077065 3935.283652 4196.799702 3700.61562 384.0181356 17082.89737 10899.52998 851.3006063 4556.969059 54845.84117 8647.594532 8311.170084 7914.792123 6215.052506 5419.802138 1725.404123 11988.79727 2819.473773 2131.820635 408.8702039 9835.490347 3078.806007 1929.581228 4054.154162 563.2325337 1004.173414 1853.871718 8354.852173 1716.238562 7237.355463 2964.377086 3027.18286 2384.162604 4871.414576 2461.620308 784.9966234 2573.301906 2391.371498 2842.870344 3723.939259 3453.333446 9497.158839 3683.337254 1701.201088 1214.391101 4233.641534 6204.224924 11541.60381 3357.769185 9176.574628 9614.350789 7214.148748 10358.362 10126.85024 2022.894203 20944.84863 7255.175869 15740.41274 14209.07992 2181.198749 4407.555057 13695.75366 7902.347614 2775.224249 2967.556673 3125.008004 2382.905051 2049.24616 10590.3404 312.9235398 970.1231024 1376.156621 2142.865006 2166.787643 3553.693443 6658.345606 3633.846589 9689.71622 5406.351721 15158.07852 1619.505858 5293.734709 7676.61856 6209.598798 6295.019635 6262.477643 Succinic acid 3609.669935 1238.892457 12358.8181 1203.782554 1467.172442 9674.125655 7946.169298 5974.31864 2228.879674 4399.678188 3646.852602 1398.394815 3889.025997 2447.887783 1036.073268 3424.045224 6592.917856 862.7699225 2281.996149 1344.786959 4340.901692 5071.184193 5901.120897 3330.666328 4928.194726 7096.815187 4252.61742 4595.200504 3407.914167 1225.293861 3452.31905 1903.37791 1891.054692 5615.668254 584.5724514 2940.068702 7484.796312 7625.85103 1787.562199 3106.849781 8731.713237 3625.273114 1864.675333 2233.828236 2601.653423 2589.859083 2353.847977 6899.124651 2693.892586 2511.904704 5336.484066 6007.564734 5476.410597 4625.965086 1933.21316 2872.187582 3340.328252 17123.0269 1124.541242 3033.123935 6783.332099 5103.26733 2181.172814 11454.07963 817.9640334 4042.306085 1391.780803 5132.349915 14449.779 1681.425836 1565.144602 6926.036855 8619.55187 2573.576045 962.0091093 8713.514074 8204.081207 2321.805242 7143.333322 725.9205247 1234.206443 3799.641952 2391.75904 1582.903597 1709.554068 6166.001314 3766.514452 5383.422839 3894.132019 6251.128675 3838.801419 3613.110152 4890.31663 4079.757974 4689.009673 4536.742457 Tryptamine 104.3775693 126.457098 197.5490902 82.78415998 40.80583515 26.88367398 195.8977547 42.65073705 128.6817437 188.8828571 39.78376509 94.73235255 196.7968653 66.933973 18.29231534 512.5949159 65.01919967 10.07559192 341.8564748 66.40573089 1341.911236 192.259835 61.22454101 292.4715544 1111.299919 135.3047285 42.10204445 211.1363883 106.9719988 5.935938697 82.55002106 71.35967272 65.32152552 83.73081605 15.10605457 63.6882343 42.33259361 252.7823756 35.10589323 83.81524124 118.111679 459.8644044 78.40976119 126.8535914 67.43055485 14.74059199 172.4119269 90.7038236 7.609590836 50.96278258 190.3149444 59.16012567 74.41882993 14.89145143 25.66673492 76.48763907 17.41831131 43.83164863 22.54743959 8.244078789 152.7173627 86.71663547 37.86230819 301.4676939 22.90579979 81.45017258 86.93871776 44.16073277 24.79932036 213.9782639 40.81884598 270.4137786 58.02056842 128.1262179 112.5394445 82.10640678 59.34129261 53.16142813 286.4260379 175.9779742 22.88082149 50.16663883 23.04383674 35.63442668 36.63126765 58.33449296 26.49798653 48.02253089 33.11172047 42.7935915 19.47828525 132.8287681 111.412177 127.875506 126.4007989 131.2487716 Tryptophan 26369.93137 28818.97849 20600.40766 6100.086219 21319.03187 24607.61297 55403.89757 12305.49608 54152.34732 11490.53419 31350.16725 23604.39321 20278.90644 23370.93536 9606.144323 37599.5185 32929.69524 4835.729472 27718.71249 14509.17953 31088.68069 319715.1941 24509.94929 214692.1631 36744.69506 69058.38994 34075.95936 16084.3609 8063.29788 10739.77479 20492.66769 10973.61663 7660.32355 9406.809802 3408.162657 6373.408454 8603.525593 19134.37675 3048.995362 8764.907939 12464.31723 12614.98506 12027.47148 10817.67214 6958.101153 8077.909829 17276.34505 6024.204733 14493.73265 15557.93519 20910.4572 31802.62567 21024.0745 15941.22172 62403.77679 49052.20273 50525.13095 22362.51703 5038.618648 7459.094177 27981.69375 10899.58042 7911.036575 54327.02408 4343.562461 15352.83148 5866.350223 10495.7102 7988.301294 11493.98466 3287.615956 64327.55303 10226.24595 16001.28716 7308.895304 5272.196642 4417.484165 7243.167561 16317.23569 5769.168765 6758.816043 21291.3949 9619.631901 5387.223862 9470.806569 12533.89617 4091.833679 13239.85226 10354.55342 15815.85177 6000.76689 15263.50418 12895.81353 16609.0418 14408.83355 15390.15995 Tyramine 423.4540588 224.7172241 559.1285318 359.2673277 75.54105485 253.507402 580.9872086 280.3010854 398.992341 1046.484097 983.3586036 166.5127194 626.936112 170.5328702 63.18322026 1196.348106 289.3450418 214.3756649 532.631486 162.3145745 752.5132994 653.5854604 182.7449624 632.1514999 1245.302953 1657.958806 359.8139925 678.9351363 299.0227865 22.83895544 1049.827042 339.6332037 353.8985961 427.8331315 20.95413005 201.5910713 204.005337 566.8847971 142.578235 476.9911516 250.4979017 808.3574551 165.9592019 443.378991 385.0867266 176.088858 554.3484468 421.0509225 119.3021484 452.0746238 459.5401014 218.5911874 325.456543 167.9023992 142.5048995 288.2017078 248.2097755 339.6059281 98.15989512 108.3019088 832.4553847 391.0386553 174.9517266 1695.131326 121.9590595 813.6920402 472.5743308 2051.991753 697.0966082 859.0617798 173.0143362 1809.228501 457.8368969 751.8839577 397.5037836 503.1346779 358.4581443 236.5149171 793.7702233 540.9190893 150.4847741 741.1375096 260.2773612 297.2944101 381.7946986 526.4273737 231.3828319 240.3037795 279.7138404 188.6508318 99.97739773 507.7865857 463.545449 477.3529513 458.3972577 465.197512 Urocanic acid 2161.678431 1120.44798 2800.824203 762.6094317 452.4039974 2181.062061 5338.700773 1532.679124 3739.768327 4593.283374 2591.428258 1323.163763 7706.231207 888.6904944 328.6237614 1289.362755 1584.413279 993.4773567 945.0294419 1306.931688 3069.441204 419.4052805 984.1671258 3818.757754 1177.42771 3290.757147 3024.287073 4264.500109 2955.686141 722.5957146 6050.931179 597.8130983 4453.808557 4184.293829 231.8224244 1225.23768 1551.073321 5604.815939 980.484991 3720.589125 1450.116641 2696.434075 1206.330076 1882.009086 3662.987105 980.7046038 4795.017502 1649.714641 1709.209154 2651.354013 8118.274868 1366.099931 3923.624485 2026.698902 2192.926525 1523.552039 352.5855459 2740.67881 1145.070547 3516.314436 2939.779219 2618.93314 1054.454374 11636.83135 826.775909 4754.684715 3964.694923 2618.810757 4184.926948 7100.445189 2403.617416 11377.476 4383.109788 1554.001449 4763.990538 3284.260583 5338.007924 2355.355742 6304.549471 4255.889271 1669.617348 5473.131712 3457.506968 3075.035472 1731.198362 3514.010734 1168.658877 2423.464735 3046.341247 1175.186626 1767.211159 2831.278118 3581.129712 2944.509579 2917.982721 3251.682272 Xanthurenic acid 999.0271105 580.2287296 892.3196273 291.9405909 109.7376629 259.7762927 578.7543681 279.1741577 706.9966219 762.114034 301.3127904 307.8415922 455.0877636 175.9962815 151.4143927 2938.237876 400.1123863 184.1949521 1059.844566 656.3708158 1352.932974 734.1189 357.0677202 573.1044288 2709.941228 1498.283839 207.4018658 891.7840638 171.0635287 310.9302237 2949.841343 611.3428395 483.6420542 384.8075477 136.472976 145.6507372 224.6197972 1961.152596 58.77771076 3240.466536 726.3259262 1162.027158 166.6130953 682.7807717 226.5669701 68.60275305 738.9625895 194.4206993 40.43753077 968.790878 1049.317874 244.4329278 610.7153556 24.88338392 225.2790933 235.6115922 130.4343427 132.4636328 310.3063861 351.6565959 1229.097419 678.8699155 398.484755 2846.244751 185.7224394 1195.36681 415.6188672 971.226588 625.6355358 1033.093443 116.5800829 4649.3697 645.4762184 571.7588132 632.6018669 800.422824 964.2571577 219.5933554 875.8892537 838.2691262 78.78318094 2299.604171 712.2514037 494.0297651 835.039758 1862.009957 178.1370572 472.8247528 923.5405246 608.1480056 151.7163537 651.7894974 609.1642126 732.2021969 709.1960906 783.2086904 3-Indolebutyric acid 3.307826295 1.665995624 2.656034603 0.897270217 0.97943133 3.090645868 0.921391791 1.66354522 10.4109777 6.931734427 1.66354522 6.107993656 3.393850079 3.019703626 1.622003953 13.82311262 5.264466898 2.165981861 1.709617053 1.66354522 3.522018788 1.66354522 1.155217195 0.629405452 3.375394858 1.358790784 0.895914588 8.590486314 0.075670227 0.739568825 54.95069399 0.693511253 3.029741285 17.1026302 0.413275361 0.530895861 1.298884553 7.162422112 0.344995168 1.053760245 0.46511726 6.663503369 0.268311674 1.910006728 3.029741285 1.00713044 0.761605032 1.330370414 3.736916649 1.203103795 2.335984004 1.660581821 5.896467047 5.876410695 0.094657979 1.133988751 0.281577235 7.129414992 2.423393802 1.642843184 3.838192813 2.595445589 5.464512741 11.70367299 2.595445589 5.045149389 1.837479105 1.371230243 11.50197081 2.24392571 2.595445589 53.36298336 3.940993613 3.032363139 2.632570223 0.729835021 1.001630012 7.93198273 19.57534632 2.828142634 1.936163141 5.916150228 3.612143704 2.214798351 3.036466302 0.49313268 4.6210413 3.08126366 2.595445589 2.595445589 1.70248959 2.983822413 1.664220472 1.543362545 2.864926845 2.094449315 5-Methoxyindoleacetate 565.4306137 442.4523352 245.3688684 102.2865079 161.7666129 134.9039247 312.2026424 126.2484932 1543.234096 270.9129994 209.1460736 187.8270106 234.1236208 214.0706873 101.7918941 863.6979089 245.384804 137.0791985 406.1075663 242.9961673 531.6194585 3631.561675 199.0952421 2685.5721 680.4742859 1973.272564 158.9137498 317.9152966 73.90344018 174.3346856 743.3248622 180.1249897 209.1722612 160.0666502 66.61924786 96.70914208 121.1098541 496.5094874 39.14485056 841.9867254 311.834613 256.8450277 154.3375442 279.499138 142.1819774 59.64538249 216.812536 111.0244462 66.74396047 316.613554 325.3941275 184.0776873 337.6293672 67.80448311 869.2311925 344.4688306 373.579011 61.10106839 157.7478948 313.7552356 472.2906028 265.8882587 176.4155617 1275.553218 156.2034547 378.1063159 138.1934492 216.4523453 162.4938984 464.3930035 69.63993712 1608.411275 260.4952823 270.7893439 222.7082752 266.588788 288.2970396 116.5741544 297.6873988 268.3830955 62.32516309 1147.279871 296.5851112 206.787853 262.559141 489.1239828 119.0743119 189.4888365 348.4503906 336.4239067 119.5565762 241.2081897 216.7617036 265.993199 245.5983463 260.3007607 Acetylglycine 1100.5046 412.6258545 1122.762025 325.4904199 321.451338 1091.462382 1588.578124 853.2860513 693.491169 1474.579233 1043.017705 974.1939922 675.219077 525.2845124 130.1309285 5643.970103 2309.777403 238.7147463 712.0026186 554.729122 2580.839877 1114.764079 1355.991365 789.0436202 882.2217194 911.6636424 948.317746 1006.837784 858.0253911 665.004901 1520.251279 307.4523734 443.5097319 696.3943229 200.4091176 545.0213088 410.1238919 2396.109609 614.5996598 411.905958 1050.966115 1081.809827 1476.002611 344.1130106 619.7099071 265.2006893 2763.23626 820.0887589 850.3930837 623.235064 1105.27138 2309.860862 859.2739923 1063.526039 263.8377224 709.310035 1090.142025 1280.437464 1179.971343 620.0041614 1544.946874 1177.194819 838.1599261 2103.941714 462.8470873 1003.943066 490.089812 1172.822916 1479.137872 730.0454722 304.5871023 2289.012306 2529.866995 872.1959508 117.193988 924.5251068 1106.7977 369.2780138 826.9398834 431.3041447 321.078846 879.8834991 232.4931668 291.0780093 515.2266557 1262.611768 424.3563187 978.2154684 844.4524032 2116.737282 410.1044968 900.8140369 1154.52301 1052.08903 929.2185667 927.3576543 Ascorbic acid 8062.69908 7338.240414 17751.03562 129864.0379 8055.709727 5885.995077 29935.86789 19978.31299 21935.09395 17685.68167 54586.54266 4917.929096 18076.99995 9687.339654 19721.68658 49688.05191 147014.7826 19721.68658 18640.91884 16124.1794 3702.273026 8699.440374 46512.54588 15021.84106 167459.2986 14924.67689 19721.68658 20938.52978 1801.434613 13551.36906 85375.17944 4760.113256 14255.69015 41572.79345 7351.365579 32117.78107 4323.836623 63891.01618 11414.09331 74639.92844 14613.32083 21552.09044 10354.35705 74751.28049 11602.85616 18024.28898 28460.8577 15076.8735 3421.686353 20014.40014 12749.36072 19478.34345 16320.14269 1834.23716 10572.60402 3421.686353 14810.22028 659889.8202 3203.475669 2719.534609 20658.38029 8784.887708 11499.32092 102167.2078 11499.32092 47931.73582 15875.33152 30799.3823 64835.11293 28698.6319 11499.32092 70255.39484 22543.08268 27909.3528 1347.91448 252907.5559 216569.9636 11499.32092 19995.88442 45568.59334 11499.32092 30906.60032 11499.32092 1158.429127 21161.54354 9724.586285 11499.32092 44472.27006 13041.1009 10003.30993 6048.363879 63311.33317 65951.85543 50684.95911 42680.50285 36703.49103 Biliverdin 10.85568449 10.27209418 8.694444554 12.48288114 7.513749573 34.759014 10.90993363 12.50458852 11.95498249 27.2909213 16.2916459 84.00831661 18.84742614 7.820216216 9.593285165 19.34857056 7.815765276 8.838216791 27.6808994 16.269495 12.52186903 10.58296705 44.64880109 11.81919654 16.19445803 16.01525344 11.2075039 8.779905137 8.663051882 9.845575751 10.2192975 39.7730531 9.901977864 9.64724503 7.194221362 8.457342161 10.1185414 9.531566827 8.844112665 8.270858265 13.70105499 14.92163772 11.56788332 8.729431722 7.927163798 10.90293033 19.02760181 8.999278341 11.78784006 12.29305447 9.053069487 10.64011 12.27143288 15.28699375 25.82019785 11.49715297 16.56575084 19.55957768 7.613573608 9.387301512 13.22480319 8.874959891 8.956511756 19.01790731 9.218656671 10.70818298 7.459982597 9.836877224 10.674704 10.15804327 7.617639816 22.44517628 9.488326661 13.48725382 7.925668379 10.51157267 9.767054075 9.595293041 10.79138496 7.675676806 8.381680665 29.77718679 17.30188406 7.87326988 9.321274061 9.518319608 7.588459014 6.965734726 9.178692501 9.088018141 7.535914063 11.83545603 11.7078558 11.02747881 11.03904605 10.89312578 Biotin 5.64178439 11.92194671 7.69610153 11.93227027 28.30683006 11.86138597 12.19868411 14.27985293 18.41936308 22.82952093 3.951502268 5.206504971 23.72505383 8.854489412 0.980446394 9.25476826 9.317009383 5.390566423 20.9626847 28.13283039 17.24852609 28.86666902 11.45409324 11.49684508 16.33123446 32.84661091 6.723123192 9.356267311 9.570779305 5.838552645 26.20812489 1.941258814 12.01335564 13.18220665 0.645102893 8.635684718 10.86047566 17.5064902 4.836844151 22.3326648 5.924047032 19.99018462 6.62843901 22.25568285 10.18411211 4.958283691 19.39993902 7.702532252 3.026737401 14.86237267 30.47032366 9.639486088 10.03304941 4.945871234 8.762461689 9.261404048 11.13860114 2.646711988 4.511453152 13.90603292 27.28768888 7.205921568 12.88781996 41.17385701 5.551588486 33.35957525 8.183950797 10.23751126 23.38729451 22.23737841 9.180962512 30.41836694 15.35163065 31.38702177 16.24537817 290.6692043 19.73802589 12.79848669 30.40482349 15.11992626 7.618109895 82.37805902 26.31148382 13.88376728 11.95095453 14.85411486 13.11956981 10.54798639 16.96790767 24.0463301 3.46832218 16.08123421 21.72890906 16.30833736 19.53466799 17.48436523 dopamine 2021.085976 1398.169103 6087.707827 2405.58588 2281.813335 3157.173943 12609.29881 5434.32155 8669.799106 12185.78673 1358.54706 1775.679891 13128.44524 984.5433012 344.6056986 20991.82902 858.9463144 1757.358309 6582.930244 1734.906798 8045.606569 2977.846371 1555.063606 5065.852353 16451.77529 4945.596863 4196.995122 14940.05511 4745.769174 608.3250872 11989.94034 761.9692446 4679.347818 7278.732789 2035.798735 1642.5117 625.5013314 18120.52114 627.8834027 7904.434824 3764.163705 7031.924205 1352.879264 4863.453662 6467.235778 3554.933812 16767.90501 3453.349737 488.1964527 10061.71002 4328.052074 11102.61528 5410.77544 1198.662351 1170.327345 1830.187474 2355.975844 1346.906927 3344.617885 1489.03323 10304.27125 4581.912374 3235.015388 24751.93945 510.5583806 14991.65311 6319.272151 17991.02409 4870.859754 9580.236931 1476.227693 33807.22089 2161.45956 8049.585281 8484.107351 6303.538506 9902.063217 3238.327363 6116.957976 6731.263237 872.5705085 9864.464857 3672.306614 3067.768249 7396.345361 7747.185886 1582.722063 6278.809862 3339.431861 1686.052938 353.761498 6188.051284 5918.355923 5759.259295 9945.644946 8623.500522 Enterodiol 0.180505724 0.187379279 0.652325468 0.209135374 0.223310218 0.251152874 0.177512229 0.200234305 0.151233638 0.21500863 0.16516846 0.175711741 0.156568394 0.172420696 0.20318655 0.235295679 0.186536039 1.466916227 0.196409152 0.501410482 1.561924545 0.915375894 0.183017641 0.237160857 0.153581685 0.169471717 0.513477876 0.175299589 0.412291061 0.165982905 4.161486162 0.242963654 0.366881794 0.186077163 0.177473323 0.193768171 0.211637555 0.245874077 0.236232593 0.58639593 1.014173495 1.054109441 0.186735198 0.238735429 0.182813001 0.811166624 0.352876529 0.198301964 0.17154479 0.196181855 0.227312017 0.176720006 0.258866183 0.190703923 0.203566327 0.213245853 0.230590561 0.179106946 0.22087251 0.217069405 0.328722293 0.211198599 0.160699852 4.919574569 0.164236936 0.180410463 0.22087251 0.384946938 0.37085632 0.15844276 0.212021643 0.410475345 0.180566096 0.188501411 0.216935526 0.20664572 0.19471044 0.198912264 0.813029991 0.170028673 0.270605146 0.498069764 0.243903525 0.316933885 0.227968888 0.201557293 0.310971886 0.214186463 0.323054771 0.194353316 0.227727329 0.311124244 0.481875644 0.317202784 0.243240469 0.40874315 Glutarate 5345.775868 2393.388034 20757.02834 5379.813285 3294.824346 9334.152068 15747.11738 12151.06992 5797.515918 12607.58467 6559.896316 3707.461855 10126.6227 3802.505569 2150.076627 11359.08409 8022.121802 3142.296393 7828.069192 3925.164482 9965.296808 7311.529902 6690.908023 8097.274811 17547.2431 7548.270777 16319.4631 8520.149698 9963.169849 2299.970903 26949.84197 2749.951774 13459.77606 13863.6435 1894.001549 3942.508047 16362.90081 11018.46342 7156.127758 11052.11216 11966.57307 15972.57283 3846.172087 6402.458624 3933.82928 4041.842261 9967.826541 5935.932154 3318.321061 6911.689043 9237.619366 12806.06449 12104.96269 3151.533681 4780.044013 2790.792711 5313.407099 9429.194726 2567.710083 3561.685563 35213.78656 6426.607835 5558.308217 19293.42017 2279.658732 9987.526589 5942.406968 18744.61954 20062.06209 7295.068124 2112.55679 38600.6643 11933.62332 9290.492703 3781.165244 11329.91807 11707.19876 4611.594695 16589.0635 2336.806181 2375.870648 23200.3951 9692.382449 2707.406411 5301.680902 17371.19213 4153.749049 6743.840649 12876.80319 9276.207018 3613.597478 8176.233629 10791.20908 9031.186077 9457.113752 8754.055324 Histamine 454.8233758 646.1185672 687.4271494 761.5536861 246.4077909 743.9018586 1263.547685 11460.68245 604.9133372 598.7237733 906.0050223 416.921374 943.8233721 329.5057754 169.8398562 361.2987062 572.0381651 294.1498027 604.6347846 396.1303057 610.0751855 562.3411912 666.0422447 486.8902138 759.6639208 335.4614811 932.1374061 773.6767197 665.2092215 463.5626236 1944.723209 250.8953669 455.9290528 468.7863209 248.7157474 200.3667398 382.5976878 535.8425857 143.5210273 680.6379517 428.6736136 918.2861202 329.0453377 643.1303778 347.2920688 1136.073539 867.2094513 378.9680314 223.9600254 504.0308143 561.6295737 747.5118073 645.6470922 463.5626236 267.3467515 264.1047111 131.379867 817.5118015 277.6495003 536.1439295 629.0379676 515.8540755 177.9370519 3444.222402 164.9163213 25237.73461 621.6269782 1355.179273 501.6531787 918.3310391 166.4167262 2409.367115 636.0509677 428.9103832 608.4687342 491.5969521 473.1732228 347.0362228 1955.743071 483.7032463 316.2194452 2131.763065 976.7087805 454.55196 733.5216254 781.2176585 240.0666634 578.3615828 532.2537534 739.0652836 277.9713839 965.2575254 1127.740251 1043.686539 898.3204309 1025.987791 Homovanillic acid sulfate 888.7839579 1024.012375 1743.247803 1348.336516 2117.162992 634.2571221 3281.811509 5886.49847 2190.379089 4116.748862 543.8850093 2031.749573 1068.152709 750.6682428 896.0049011 2900.597692 845.4057841 2246.753553 1017.170467 6259.070177 1635.477016 1366.897965 317.7398066 750.0696392 4129.0236 671.430813 4327.290593 1109.492365 1825.886184 545.6990101 5346.120866 1622.305487 1406.336129 1210.75798 1165.449317 347.8674569 691.2918153 903.7438292 372.5541424 3594.880914 1104.925685 5054.070222 400.853281 2131.087205 564.7075391 696.6819694 2516.817348 1133.837525 367.3651278 7957.54166 2089.125501 1002.770173 1506.966629 392.3362857 198.1042378 644.7160714 1028.334483 510.9860925 463.3191398 1847.98489 3765.530421 917.3379705 3380.615455 7115.244683 174.3331374 12021.51098 2155.562398 3021.728936 5468.348695 1771.988708 681.6208409 10791.18587 1580.238978 1602.96335 4171.612445 4628.750702 2918.817895 1101.96629 2925.59688 2082.537247 1750.905562 14259.80074 4252.323032 2308.585648 2830.027847 1817.234274 530.9266248 1213.141038 4034.549644 677.9533642 380.8000444 2435.383319 2466.14889 2512.441782 2531.957523 2542.144755 hydroxytryptophan 160.9893951 91.58982124 177.7671096 149.1572999 59.05431862 194.793702 329.8765523 114.9936888 235.1081441 227.2842 218.6616187 139.1274863 277.8847727 115.9431979 49.61935312 512.6050767 301.9632184 68.33849211 292.7463923 140.1823898 296.7039726 165.1479191 133.9084791 178.6054203 363.5201699 189.373856 268.0955245 276.3017622 343.7083669 83.82296324 360.8576456 87.07747384 129.3516867 202.3538174 47.55528557 90.8051709 182.1760459 324.4184916 62.99541951 174.9126098 161.1058125 297.8152263 70.66311694 161.503942 105.0337394 127.8786634 322.3107996 97.74274703 46.56481939 481.7755727 281.5653507 187.2600534 174.489249 72.93989491 68.37912153 87.72666706 110.6242748 120.6698173 59.88258701 100.3217297 349.5273234 150.3563136 87.56444042 6280.806132 40.54182238 270.5551742 134.0577801 269.8902492 180.8155393 190.9383931 74.23466199 731.2952194 166.738096 152.2559299 153.360825 475.3464422 308.7401624 307.404066 277.3369392 145.6059924 65.90536017 272.5300854 183.0386947 105.9971926 300.531963 233.8007692 51.85202284 158.9469027 176.7438013 136.5250429 50.83920763 199.5057781 200.3673578 181.294759 201.3421317 185.6699535 Imidazolepropionic acid 184.2871374 72.2475188 103.4087128 201.8119067 138.5153066 127.5275915 209.0379109 173.1298847 197.1264031 105.8104368 254.3554606 76.43100102 98.96539707 126.855613 59.10448677 121.0135301 209.4921581 75.70313137 112.0162552 108.4197697 180.9008489 137.0181502 102.9678824 146.1173526 309.2788433 131.1355737 135.3742773 121.6548917 160.4299909 108.6689142 192.2536707 111.1446827 83.10234582 78.94480454 54.92301798 84.12801445 79.51464591 109.4250492 60.46586357 93.41925887 80.79434818 190.5190206 85.86461541 95.06859612 76.06415756 109.9936417 140.6304012 128.7274138 123.1851166 84.03792957 92.56565514 90.87914159 138.7023001 74.67992288 93.63820964 89.60924324 93.38755727 94.72780678 88.31509484 84.91272493 77.27851417 97.53958494 106.4810009 246.8397469 66.41937541 129.465351 104.1148877 123.0075584 84.61622768 106.6162855 68.52622998 369.3123282 179.0578437 111.3662261 79.90220427 56.24690572 96.70790742 88.10879756 102.9138793 115.6394117 53.86845063 136.3210882 74.29696402 86.03536949 82.04855625 268.1437595 94.67155858 124.1138379 129.600223 68.72905299 96.11124724 132.4983566 121.263074 126.1028432 132.0053275 132.3460849 3-Hydroxyanthranilic acid 4387.127735 1062.01155 5178.766332 1471.680695 2413.132168 9005.404127 10001.10578 6296.664097 793.2964793 7211.548634 13344.12073 2342.458877 768.1633928 381.1972492 1963.562986 12877.7248 6981.446213 695.0992945 1164.380217 2211.299845 3608.073796 3714.890587 5753.733983 2935.811122 6003.530497 3012.351082 3798.984502 1993.278027 1656.41444 2633.330273 1381.400016 3357.599009 2331.957224 2782.653818 2082.15995 1961.805926 4266.481605 4859.307757 861.8205315 1296.342221 4956.153354 2103.562046 2161.968234 2681.829854 3481.806345 1564.057128 547.2709991 3827.23176 2058.058511 5359.432486 3582.420492 3789.791604 3271.733478 2259.963518 1885.111731 3626.967019 3879.768004 6854.832484 1357.143465 2305.572839 6968.711663 3264.365781 1916.291431 5223.735889 187.7861327 3349.989687 927.2427046 965.0123256 1961.173641 956.2275789 1932.101304 3778.634082 3547.377056 1133.969345 1004.006309 3657.68755 1013.683301 1520.789 1999.763571 292.0817941 311.098996 1590.623013 800.3126058 1191.669967 3528.568674 3468.39517 1987.591662 1005.829108 6133.926343 4731.016666 2428.177598 3348.208478 3020.971738 3924.749781 3289.946347 3603.69579 Indole-3-acetic acid 1114.020031 143.1894388 3622.561079 328.8527855 2764.35135 1613.657084 639.3047209 2907.480925 720.8378373 2613.98206 2118.955941 469.0321244 695.7313633 415.4834581 399.3069675 1395.146445 2360.427358 256.5712621 434.0138941 132.3428282 4037.285308 1080.7308 1491.61906 543.7951724 315.953595 2060.469481 592.3033193 735.6929573 824.8732294 383.3458739 2766.580475 305.3336772 1347.149644 677.2953197 348.6000942 828.6510188 969.7566843 2531.689977 1207.210911 230.6449703 827.9817324 1145.733814 1107.875731 619.4614887 3998.680363 832.9518202 1168.403739 1718.454009 1172.915457 1921.029572 1048.802182 81.39288885 3390.642035 2101.498764 335.2852147 1236.238692 288.7858475 1129.096124 353.0672497 3003.328058 3246.680691 2635.79315 531.5380958 4464.705352 256.5159631 1689.847223 277.8249506 1056.375348 6037.268348 122.2540856 1089.033403 3256.764131 3091.395889 264.6921921 209.8852676 4444.6223 811.8564246 1975.17262 591.5713352 120.7599052 1433.3427 591.5713352 247.654209 288.0451175 1353.258968 3702.157583 2033.79956 1608.127132 3261.584138 2345.110103 1416.781459 1284.872924 1483.170357 1419.724423 1730.267468 1507.058768 Indole-3-aldehyde 7.992073471 1.870016472 13.84919511 3.131552826 5.640015125 9.270112284 18.83020014 8.913791893 5.527854772 10.41794834 11.36244341 11.7671918 8.752331996 6.979365764 2.539131559 15.28661323 10.30107623 2.818422288 3.964054123 5.924924861 15.07663053 9.6480887 6.503689319 5.647921465 8.276603087 11.62395079 5.827615686 2.473247184 10.46113946 5.594489985 27.53826359 3.836385864 8.962759278 4.394385319 6.473102137 2.89651079 6.744083755 4.676936988 2.738266384 1.707368118 7.229990749 4.691148437 6.49464828 1.411836473 4.357383692 2.547229444 3.653495738 5.799978918 6.691944722 10.47226557 6.525796701 10.38790584 7.195758736 3.374962702 1.348140241 4.307839284 17.24174681 5.454515424 1.880017897 13.54697028 7.680413491 5.383818127 3.748297211 15.37602716 1.554270956 9.704392214 1.68089037 17.12600261 5.632281813 2.058005885 3.628183832 37.73186209 12.88654339 2.909659847 4.430949369 5.751041462 2.695674526 5.22199742 6.102206558 1.030317593 5.778993383 11.40062001 2.140503835 3.45503 4.179751299 7.104581739 1.657291852 4.003724195 10.67514029 5.521630597 3.789638783 6.355900246 7.133268608 7.438075761 8.756797836 7.516662656 indoxyl sulfate 18908.12718 8009.637545 66037.42956 10259.98516 9875.092673 102975.9407 49233.09213 23304.50745 18697.18756 32628.49252 14495.81834 50267.56565 55242.38199 26963.56063 11325.69002 142597.627 31913.67864 50348.84879 14063.20603 30629.88068 70566.21774 21151.3189 17169.89407 15774.67979 40788.84452 5042.347196 45129.95156 111231.4296 70858.58 13556.96445 47276.66454 48621.92044 22740.10881 48733.7103 25999.19781 10584.08909 28076.65988 43741.36846 24953.47375 27071.52926 48375.2102 58403.0459 42073.67515 25007.51055 40857.19915 57964.15215 50376.70308 53830.30889 4176.399853 19556.39598 45348.21027 23230.46836 39751.3981 23501.09454 6026.148511 23914.34518 3166.406386 12377.65383 14398.91612 73259.61931 46899.72624 16463.3418 14596.51414 62198.22108 14378.60161 27589.74611 34247.26709 51118.37295 44244.38801 23010.29582 13876.93228 70897.80608 86477.29505 16746.12187 11943.70837 39113.10044 21436.59749 35222.23685 92573.29898 49434.26686 43302.77228 75136.82308 17762.08255 25566.29724 24866.28645 58565.36883 19328.95536 3168.941001 37146.80932 23352.4289 6120.307758 36701.11725 36133.77039 35354.49413 37776.47311 36178.62498 Iodide 100.6077179 47.76593713 92.0675008 5851.818591 102.3043394 270.3899525 460.3331564 107.2565938 87.47253928 49.55646703 705.0755582 1936.786333 74.92474655 78.31604963 1356.765214 157.4050584 115.8468808 34.01536605 71.72285558 65.58284452 350.8640456 3179.884355 557.5833254 1001.476389 3151.110222 591.1890361 170.2238412 98.50741758 117.2456513 44.15121592 484.5130191 215.8637867 46.22891265 132.7187807 46.42712022 22.9328192 58.63544511 173.9314187 41.90721769 63.58080937 95.44709289 74.45226667 32.05715487 57.78845915 66.82527906 200.124418 168.9624898 88.84447432 43.38283539 61.99926992 101.6176921 255.3501594 144.2996478 42.5006501 82.63082563 41.05153627 58.18119461 163.2478106 38.97486625 36.54538861 111.1890987 122.6173558 101.7986231 360.5923441 36.09025167 112.6097255 83.11919172 251.1302624 119.5064465 87.64834445 10.41513149 716.7803194 159.6584829 139.4922361 34.83766238 204.6356398 98.75079934 44.11364064 110.769187 50.82913741 17.61391696 64.3951908 44.375293 26.29523036 26.06639996 187.4192698 95.72616494 74.11824683 52.77469413 123.9625055 48.39805086 235.5453139 297.778451 273.5274073 285.501147 299.331119 kynurenic acid 1954.530956 708.156768 2542.246625 1091.911689 481.2148236 670.853737 2021.315973 491.1415183 1376.081916 2297.626737 1774.34248 1312.380181 999.825286 920.9582924 721.1066635 4441.526846 907.9383214 445.3208676 2901.435723 2711.326457 2562.653803 1238.232471 1496.391988 1918.390553 5992.054484 3348.82344 1935.52723 2147.173425 1540.759057 1437.981385 3742.169182 2123.483427 2342.063848 1376.638882 1000.154451 867.8182567 1007.844252 2927.648676 498.8643249 1737.45612 1713.681389 2529.562873 675.0602489 1603.796042 991.8868603 587.7687321 1917.863428 563.2636224 337.6909953 1500.934981 2549.028724 616.3106644 1567.256538 282.8718942 699.1025785 1209.142605 1340.95324 967.2214387 555.4275004 1120.343108 2224.36213 1184.077931 377.0902263 3200.697613 411.6529812 1308.896665 977.3069904 2079.552675 1085.698761 2642.408402 413.2159441 5303.949312 1479.465943 1499.98672 1029.809387 724.9936249 995.7611407 966.1729866 1984.091635 2040.542122 354.060041 2209.709633 1413.047784 710.5610771 1441.103521 2149.881502 598.8685171 1329.588032 1384.847623 1371.386976 788.9076655 1595.921555 1477.430965 1558.950262 1558.046007 1583.898307 kynurenine 3918.060187 892.4090738 17381.42405 1903.266469 2149.085445 9982.157383 31784.61797 2488.084172 1113.591499 4391.649437 10970.3276 13064.60163 1124.591524 4075.989802 1845.0417 25745.91304 17241.91424 1464.961726 10929.07318 8617.313433 6534.867805 2327.157037 6808.909931 2070.859954 15297.87386 3194.976058 16764.60067 1540.832593 5035.172435 3509.618925 1224.295953 5372.408514 1420.916138 757.1447422 3999.335687 1058.137581 1354.305131 2477.85924 420.0824611 866.3481894 1810.789256 3309.0603 1057.546118 847.8250385 1847.044529 1273.539816 1543.381057 1058.562782 1421.865093 2961.429987 2960.046341 4817.240321 1837.556444 1650.288008 1039.804294 7144.941278 10992.9042 5231.633225 795.0873783 643.7715301 2355.289921 1131.077943 422.6198855 5025.445349 215.2036241 851.6022273 569.7019026 1191.3262 549.0933316 813.6026225 341.5220942 4355.418732 1289.607424 935.9195261 656.7805117 598.5103608 266.3212575 1316.973463 1151.388819 329.6938249 1005.925935 425.6382991 461.6230216 649.9831228 1258.555735 1926.747252 715.2981889 1017.712005 852.0374887 2361.193204 671.4605306 3766.777923 3731.852581 3838.19471 3927.396394 3865.568216 N8-Acetylspermidine 742.8622183 196.540694 1315.564435 1149.46892 504.9604338 1195.495391 1843.139779 351.3129069 1333.791476 1317.868274 684.9027972 572.4764243 1363.712224 561.0522829 182.8663774 2834.756502 393.935235 270.7960444 604.5660679 842.0205106 2211.386249 2209.012095 560.0020768 1423.623883 7133.757741 3876.64371 1273.046983 1633.726299 1161.814477 252.7742931 1434.607571 3594.029155 1153.252951 942.2514667 307.891311 394.973132 383.3755494 1398.656616 245.8711072 993.6260655 864.7975879 813.8932746 477.6131091 985.3833404 663.4164748 621.8842199 2105.271911 584.1867719 724.8682346 899.6398364 433.6065933 1691.557657 688.6316554 676.4153728 395.4722303 647.9505112 643.3586515 349.1212327 270.8062095 285.1423299 985.2673626 646.8999009 289.0328181 3136.489812 208.952206 1295.853103 666.1440723 1359.357544 466.672087 836.1760678 421.2329626 4013.044001 472.8237591 996.9236579 1504.929406 606.5603963 871.9695725 457.2112625 554.2627467 801.952573 248.6130946 824.1390238 789.039336 441.2983952 716.0872398 709.9806785 414.250216 669.6154149 819.1409893 685.9586953 214.2596429 1087.076437 1210.170622 1094.600224 1933.804891 1638.547789 N-Acetylcadaverine 604.5043514 223.1798576 2186.492613 569.9244865 660.3803686 8472.004944 918.5916561 828.440577 411.0189614 810.1926142 882.1307187 541.3162762 273.5515613 1482.287112 139.2168562 234.9277081 2252.355031 462.6548487 493.8660867 727.4799441 1038.336217 706.459358 1030.261106 1002.930684 3175.611844 392.1124845 763.5799128 1690.227884 513.6088396 701.2991057 681.9908823 784.5943688 327.3913123 480.1527301 249.4442228 309.1732436 1682.725317 525.4131234 117.4050624 423.2917256 785.0283823 1300.445313 816.1799298 423.5391697 153.530459 1229.7757 1779.227468 1382.103412 189.9714672 707.8641944 852.1382268 1145.600666 568.2463715 664.8647236 289.1503992 487.666528 570.6291966 860.8667309 325.3500265 321.1847113 506.867114 501.9651143 216.217554 1743.24574 213.3294937 193.3348514 350.8771284 1417.071299 358.0201669 663.3024438 542.8403867 1805.191442 590.6083204 227.6073379 361.7599277 100.9740611 244.9147526 314.3651795 2791.816557 867.9832278 335.7096448 338.3152836 517.7063792 106.7703366 228.619481 1869.318935 865.8163826 197.6587602 687.1250655 175.909265 503.0868049 856.9982593 799.2651167 847.2809591 881.1509116 801.9442236 N-Formylkenurenine 969.8974748 119.0344014 399.4831627 242.12418 303.9776314 1076.637095 22581.96659 253.775797 595.8802655 13072.21778 768.713238 1065.680424 284.3852842 520.7088063 101.2763917 3076.840078 1417.799284 123.344928 1869.303043 862.2881271 1116.599056 355.2494082 372.928123 458.1032947 2720.59884 1143.510267 2644.344569 395.7621096 795.2850718 149.2001266 858.8898256 1693.700209 4343.762576 330.9555558 218.4145939 167.9728431 226.9723362 585.632343 54.64633469 243.9690845 341.4043015 963.8748423 340.8256827 338.1034832 227.7654794 103.4822309 327.4723858 363.3344479 109.738233 520.5587866 1020.863353 917.925792 215.3361633 186.9036703 150.4561145 267.6613817 636.11046 869.3086496 78.32747755 159.2109512 534.1486414 281.6916529 170.8251539 1350.024422 62.42028018 498.1752545 436.1334929 422.6560353 392.0790027 302.9312597 183.4138744 1959.937603 251.1910986 407.7217152 317.4866861 484.8872508 315.1773275 198.6242986 447.2152785 297.3556835 106.2620419 342.284894 390.0290518 140.7968218 152.5384937 493.4619813 116.7084628 340.3275774 247.6954037 210.6813761 26.69294227 1007.919056 1067.465955 1046.867014 1025.086668 950.7854839 Pantothenol 1364.15085 538.801961 1248.473412 1701.684335 167.2913376 496.2945225 1068.542838 422.5090724 1078.841789 1106.858712 954.2173602 655.6357789 770.9588245 449.3559486 296.2765589 4019.187436 1088.67393 303.1403994 1704.329821 969.790719 1937.771911 1098.259835 603.1682793 1081.139162 2789.398399 2533.28425 666.7905754 1147.059291 382.2628172 400.0635666 13544.40229 682.6281216 682.5049726 627.071749 196.9971123 319.8542629 434.3802967 2013.176959 92.10099178 3588.553088 583.8099569 1176.86023 318.6933177 1026.895273 460.5548325 217.5572747 1012.754671 408.9244322 114.0168676 1233.357362 1327.568515 453.9969522 830.277331 135.169634 476.1127348 571.7763411 401.0283168 387.826248 441.9869322 1086.799841 1499.724031 990.8362809 495.6761927 15497.70048 316.2553166 1611.311392 588.0846377 1067.685108 692.972036 1643.460079 204.371365 7780.104389 930.18543 1057.465597 861.2464469 1015.810375 1072.796256 388.7603583 1138.240153 882.1181076 139.7244904 1937.574509 884.8373782 685.535678 917.5990704 2109.09327 372.3286152 667.1428256 1189.013862 1093.373056 317.4109301 918.177923 1013.502779 1045.424793 1042.776302 978.1679355 p-Cresol sulfate 8028.613489 2659.244203 23175.42269 13074.75362 6390.521046 6098.486629 18755.49646 20283.98876 1603.677998 730.3293012 3747.291249 25514.18111 23372.60601 19810.44422 7360.454784 37220.23748 884.3049098 20502.81673 10528.57146 14468.14786 19810.44422 7144.227099 6791.372043 1911.819901 21746.97213 5610.766873 9501.279359 24551.11182 35052.93907 4124.875225 3477.012512 27257.46813 11880.70059 11696.55827 16774.53534 13787.69478 13183.11987 9645.780784 14984.50144 8650.792695 18487.38553 6985.102316 20438.25069 11886.37782 3343.60452 28137.79245 3617.297316 23279.8316 347.7314616 2194.881358 26491.29118 7432.042932 11583.58908 15321.26697 343.9501289 6470.353366 5285.135218 3553.861906 7209.88025 25481.83919 17113.64041 10415.79842 3721.341425 29353.03336 4308.018156 11157.44482 2859.36325 9079.274076 6630.110504 2853.344537 6232.415472 4542.499896 17919.60856 3353.519056 2687.753482 16304.82276 17113.2198 10977.75242 27131.14386 15158.13384 26099.31119 39666.53299 13078.22609 9249.557238 6729.065599 2374.310154 15502.98246 2037.194897 608.463407 9876.846727 7002.305399 15699.86778 14530.88013 14461.51304 14526.35954 14224.59705 3-Hydroxykynurenine 4841.444076 1027.674966 7845.614555 1798.310259 2920.458761 10079.37244 41029.61002 4893.052622 980.4335035 5450.078214 14000.0828 7195.171117 1893.196969 1806.399703 2210.494407 26731.43713 18255.70898 3437.058389 7654.568971 7612.457309 9979.294066 604.7292521 6352.043847 934.3642121 6881.880389 1055.184201 8869.994292 2578.403821 4738.180441 4111.174819 1923.03419 2321.121867 1378.929533 1995.237756 6211.314788 1454.158452 3668.214667 5448.174673 610.0792909 5846.16456 3555.978571 2712.234214 1451.598377 1250.941963 2073.163484 2167.396089 2167.933071 1322.145126 1356.548215 4310.358493 5377.380497 4702.278301 2023.611546 2092.506688 805.1555015 1548.748314 5055.210833 4212.120833 1270.793939 1229.966041 3921.210685 1434.748649 993.2923897 4911.588121 275.5879201 1609.35779 933.3956502 3312.517341 660.271242 1366.577965 606.0839712 4656.454257 2816.750891 1373.168687 866.5002646 695.294805 708.4091339 2154.245912 2069.304358 792.7955369 805.5336671 753.3009746 869.0547216 1279.690891 1863.549574 1930.591543 1332.919726 3316.258601 1802.754489 4580.918103 1000.795407 4482.993645 3899.1041 4449.97862 4456.304087 4287.174663 Phenylacetylglutamine(PAGln) 50503.99897 16439.07867 350280.9298 152619.3399 75456.44026 53831.16126 138882.7723 303689.4475 66023.25382 44581.53736 92635.77175 177341.1244 113811.4239 54376.54797 33288.70252 413034.1081 113632.6242 180641.1084 64960.46022 111994.4361 747927.1784 99399.6779 47349.10135 67188.50314 184453.5194 91034.62457 157849.5519 289930.6584 328664.1943 48065.05271 121213.654 198250.0871 76824.71506 120668.4021 115645.8063 80152.06376 75399.22171 123528.7653 88944.66178 68904.25925 144298.7174 217525.6302 145279.1677 96238.70544 53816.77299 165288.9677 144990.6321 200520.3086 11516.48577 37823.66686 223054.5319 51485.50184 132606.4903 55284.83156 15663.08718 83213.04601 49480.59797 51726.33332 37335.62623 62069.18895 194658.28 39933.56877 28296.49896 278894.3375 16795.5194 99500.4135 36409.93864 118164.587 99553.14525 44207.36678 42340.0709 224111.6257 152080.0215 24467.51474 39986.68544 115534.8014 121531.3444 78998.91228 377305.7056 136001.877 143007.8345 356913.0155 92516.71499 45028.13871 67262.55251 136782.3911 77047.76761 24901.64182 88905.21567 70774.09343 32973.64403 137754.9603 135304.4192 146239.544 142070.8987 143677.1399 Phenylethylamine 25.69680774 3.138925818 7.722429937 29.54820241 2.521543196 1.917166009 2.319062462 18.97793124 1.57471109 3.728546225 5.249691572 2.418310549 3.320539406 0.046070619 5.625764378 4.226191966 0.482139203 6.552382888 3.812089735 12.32149026 7.402991069 5.715046085 9.981377212 2.449910232 35.03391956 0.931139202 5.249691572 4.06668774 3.858886029 3.40707621 40.54309755 6.331956354 4.345957544 21.76865632 0.9721358 1.310102117 6.919107234 1.97828723 1.500967434 9.395043436 3.934749913 6.664733388 2.938424529 1.425486272 1.104507519 0.97545196 3.002721727 29.46413752 0.361471509 1.72438106 2.807620582 16.27005833 1.499137588 1.195573483 1.216127983 3.193748227 1.245599038 3.40707621 3.914186188 2.883956378 37.477173 2.906662189 1.927692399 5.084644136 1.400053592 11.12341991 3.809960458 426.6455138 151.0381783 10.10656993 1.624638092 6.979412416 1.205897497 6.351446621 2.215227838 1.281547503 7.51160717 0.675124109 4.177013542 2.942446559 3.426691801 9.576780677 7.04029363 20.04422689 43.22069117 2.177993904 3.899174694 0.964349402 7.045056391 0.383231988 1.791986985 11.81761089 11.39934868 11.72766696 11.79731467 14.29411319 Putrescine 9964.663684 4349.575746 33506.02777 302317.3203 3992.486717 24160.19222 5798.042349 133861.1099 2387.166148 6916.912366 2951.746838 4528.91612 23142.80189 5052.784844 10951.01025 21277.97762 11173.85452 10001.02257 1764.440636 11019.11498 9383.825085 22871.68609 7156.433058 4652.130936 11903.29618 2007.513308 13859.3343 13847.05421 14080.20228 2777.01063 1407956.931 31230.22215 11905.49809 15189.07595 4081.223387 2920.450964 9760.458897 9654.822459 4417.362644 12608.64103 60679.45857 15373.35344 3281.864718 7462.21619 2168.424874 10331.14817 9447.514563 14824.83136 4348.44569 13935.66931 22622.90457 7180.013429 11661.6601 6864.860034 4494.949343 6565.446079 3044.798843 8720.27006 6706.67603 23419.33055 17400.8096 22523.35389 5118.392816 660086.8504 2476.519343 82452.9721 4835.981499 47586.00512 30573.85 4757.143887 12597.34067 228416.0542 17846.53161 2810.10032 5054.07787 11246.84685 7434.073808 7122.756119 64265.02601 9014.584657 12157.33876 202711.7603 36771.38142 9253.313817 6495.81118 55829.28494 28142.37261 7296.37191 19864.58628 11693.84042 11188.07669 13068.16788 12879.55752 14496.55096 10337.47659 16907.29934 Serotonin 87.59014465 109.7319729 111.8911885 67.11371712 47.015823 96.38855408 180.5621479 92.58843013 111.7626559 282.4254548 53.95198308 62.06904261 295.6265356 68.52484677 17.51001586 287.8667643 78.15243737 32.4803993 225.689987 46.38396496 222.8667385 174.1348035 37.07915255 217.7282224 311.3091606 129.8820691 73.06249176 328.6058393 476.0754383 29.95676408 330.5475573 43.6190389 115.2540682 153.7501329 18.36741133 69.25991999 92.58813453 282.8448777 47.22278468 158.3461961 55.89491438 207.8039227 50.02092945 142.4660468 78.21783167 76.50094621 342.3213102 81.02574373 26.26458176 217.7048921 262.6378235 193.6198976 129.5705453 38.42897791 41.89053245 42.62896403 37.50900426 73.53203194 52.7976289 104.3935506 210.7905069 137.1097416 72.35564973 384.7840386 20.2357645 185.9284502 128.7329392 135.2112681 117.0639143 221.5146589 52.25971014 490.152969 103.9402788 180.3747704 164.8234707 132.4316654 156.3466567 85.68138824 289.8963352 173.7814483 47.23735993 323.0964299 117.8956091 78.38153799 75.89506372 169.7536853 46.2915191 152.7818515 153.7179333 80.02914066 49.66222065 142.217976 137.1434064 146.5263683 138.8032666 142.6760742 spermidine 1064.321842 146.8089735 563.3395652 240.1569071 256.0356028 368.7128021 571.506225 368.7270973 231.3344332 791.0493279 265.9678986 155.102352 314.6606304 285.4550897 149.6391919 666.3754242 506.862431 71.61039405 483.9241221 361.1243579 563.3395652 208.2297392 66.11342003 263.6189585 992.8922297 199.3278962 680.5071762 470.485347 232.2299693 95.33326829 623.2812859 194.8353061 194.8353061 194.8353061 163.008792 117.1110751 382.2121829 173.9843969 33.49434033 227.071616 223.7343089 838.3454626 145.2701689 232.2299693 194.8353061 134.16883 354.2508982 194.8353061 61.56092121 417.7732672 366.102296 269.1766097 223.7343089 26.26308621 42.60762553 82.17853904 71.92609413 308.5210537 31.9895362 24.81347828 207.4927471 126.246683 196.9196039 786.6439016 98.13415744 449.6399743 224.0904352 380.2969842 99.90229684 300.9543413 17.66055943 775.5813804 146.9770012 112.8858306 149.9256026 46.86240882 156.848863 146.9770012 187.6739962 85.87327496 92.87778403 149.9256026 275.1004481 89.93431481 131.644593 50.37640257 146.9770012 228.7640821 160.8620595 48.13135198 146.9770012 245.7207423 321.0651571 366.756068 423.5634593 430.5127338 Sphinganine 1.052161708 0.661549081 0.538563935 2.852320983 1.008991386 0.479768015 0.490636563 1.785266997 0.702163263 0.615249182 0.739132369 1.458336531 0.482414267 0.466035348 1.19556804 0.514904193 0.464343802 0.65455965 0.537762473 2.863596466 1.54049966 0.991046902 1.330475499 0.474899106 0.437431344 0.615249182 0.521823906 0.616499211 1.481742578 0.621885488 0.431023752 0.526494287 0.572181446 0.432477126 0.501358824 0.502126151 0.555712254 0.507741509 0.555208826 0.552534266 3.005151394 0.524064149 0.804772095 0.44046645 0.49017299 0.719807727 0.616639411 0.606363552 0.464979153 0.576539015 0.70429225 0.440874108 0.719807727 0.745474756 0.494115748 0.508750435 0.52988425 0.570434713 0.682522177 0.614876689 1.881229058 0.478287108 1.098678201 1.154085891 0.747015673 0.521346977 0.486023064 0.940552217 0.515848103 1.19211992 0.551564552 1.153005091 3.024818068 0.764501909 0.670912869 0.524913311 0.493247543 0.559478295 1.03239768 0.614051316 0.447243718 0.489290097 0.817692864 0.601163139 0.484337699 0.678585616 0.634878097 1.70716829 0.449902717 0.697197294 0.497856359 0.678764868 0.485715065 0.460082631 0.517134318 0.669719626 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Class 1,5-Anhydrosorbitol Microbiota-derived metabolites 3-Hydroxypropionic acid Microbiota-derived metabolites Succinic acid Microbiota-derived metabolites Tryptamine Microbiota-derived metabolites Tryptophan Microbiota-derived metabolites Tyramine Microbiota-derived metabolites Urocanic acid Microbiota-derived metabolites Xanthurenic acid Microbiota-derived metabolites 3-Indolebutyric acid Microbiota-derived metabolites 5-Methoxyindoleacetate Microbiota-derived metabolites Acetylglycine Microbiota-derived metabolites Ascorbic acid Microbiota-derived metabolites Biliverdin Microbiota-derived metabolites Biotin Microbiota-derived metabolites dopamine Microbiota-derived metabolites Enterodiol Microbiota-derived metabolites Glutarate Microbiota-derived metabolites Histamine Microbiota-derived metabolites Homovanillic acid sulfate Microbiota-derived metabolites hydroxytryptophan Microbiota-derived metabolites Imidazolepropionic acid Microbiota-derived metabolites 3-Hydroxyanthranilic acid Microbiota-derived metabolites Indole-3-acetic acid Microbiota-derived metabolites Indole-3-aldehyde Microbiota-derived metabolites indoxyl sulfate Microbiota-derived metabolites Iodide Microbiota-derived metabolites kynurenic acid Microbiota-derived metabolites kynurenine Microbiota-derived metabolites N8-Acetylspermidine Microbiota-derived metabolites N-Acetylcadaverine Microbiota-derived metabolites N-Formylkenurenine Microbiota-derived metabolites Pantothenol Microbiota-derived metabolites p-Cresol sulfate Microbiota-derived metabolites 3-Hydroxykynurenine Microbiota-derived metabolites Phenylacetylglutamine(PAGln) Microbiota-derived metabolites Phenylethylamine Microbiota-derived metabolites Putrescine Microbiota-derived metabolites Serotonin Microbiota-derived metabolites spermidine Microbiota-derived metabolites Sphinganine Microbiota-derived metabolites METABOLITES_END #END