#METABOLOMICS WORKBENCH zys1986062186_20250821_200342 DATATRACK_ID:6321 STUDY_ID:ST004188 ANALYSIS_ID:AN006957 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 The separation was performed using a Hypersil GOLD column (1.9 μm, 2.1 mm × CH:CHROMATOGRAPHY_SUMMARY 100 mm, Thermo) at a column temperature of 50 °C. The mobile phase consisted of CH:CHROMATOGRAPHY_SUMMARY 2 mM ammonium acetate in water (A), and acetonitrile (B). The binary gradient CH:CHROMATOGRAPHY_SUMMARY condition was optimized as follows: 0-0.5 min at 17% B, 0.5-12.0 min from 17% to CH:CHROMATOGRAPHY_SUMMARY 30%, 12.0-15.5 min from 30% to 55%, 15.5-16.5 min at 55%, and 24.5-27.0 min at CH:CHROMATOGRAPHY_SUMMARY 95% with another 3 min for equilibration with total flow rate set at 0.4 mL/min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Thermo Hypersil GOLD aQ C18 (100 x 2.1mm,1.9um) CH:SOLVENT_A 100% water; 2 mM ammonium acetate CH:SOLVENT_B 100% acetonitrile; 2 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min at 17% B, 0.5-12.0 min from 17% to 30%B, 12.0-15.5 min from 30% to CH:FLOW_GRADIENT 55%B, 15.5-16.5 min at 55%B, and 24.5-27.0 min at 95%B with another 3 min for CH:FLOW_GRADIENT equilibration. CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50 CH:METHODS_ID M2 #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 TCDCA-3S 43.20979731 2030.749407 159.7986947 62.03936961 847.3900399 740.6791602 68.87009754 63.10073882 35.47340591 8952.888911 20762.65158 11489.14347 17.70017591 14.04049495 507.2223024 25185.98339 55.79338162 13.38287961 6291.223676 141.4528823 8.489076634 13.89355908 13648.04217 30.13578224 140.4345819 932.7127626 1334.799937 151.7957279 5133.867102 514.9564606 35.82443313 7192.156539 9.892003968 15.70617013 22.21538527 12.01190433 21.01390532 52.1352604 1.092418516 37.91648241 29.66265168 25.52819631 1.235556956 11.26497354 26.19735316 14.8867582 121.12796 81.05955599 5075.079001 17.33930014 23.10044535 12.47123061 61.58105614 5799.55837 260.8313279 22.86617327 15.65810271 19440.03978 4.353725287 42.19432428 69.39967161 2.053602196 17.40609334 13.23014432 5.31813527 61.67369015 60.82721512 46.82743579 12.9403828 11.06976678 5.002327307 43.2599598 28.96641229 70.32168244 16.62577315 23.66825487 32.20310357 12.37788666 10.44217775 13.20308694 1.040018677 32.97302533 17.40609334 4.702215213 5.420788722 17.30719858 14.51628357 44.10236664 20.19398224 5.175594716 1.018714093 1604.352082 1621.8577 1648.552487 1649.39874 1592.533701 T-beta-MCA 2.860245871 25.43787104 21.91543968 10.33653482 47.29874636 8.217659001 8.217659001 8.217659001 0.271601152 33.68889134 152.2308926 199.8592191 7.705737061 0.271400156 8.217659001 1395.254894 0.543717225 6.055118468 97.78513623 7.11055655 3.111333489 2.240376826 1389.072605 8.217659001 7.029805722 2.662783066 496.2030016 14.37804413 595.9900069 81.6543996 11.34185009 1404.570089 11.50331214 3.365964713 4.501047265 15.26831035 3.159711704 16.99114504 0.488282878 1.409375943 4.759866077 0.693892146 11.50331214 5.596319731 2.540188455 2.93105022 7.935281743 13.57113441 143.4393692 8.62715215 15.96563248 2.436257327 5.260454934 2320.536034 595.9900069 7.418861106 0.154144985 2581.098028 8.743652369 13.07516774 4.024480181 1.653942555 2.661592859 0.013095393 0.2857209 7.748584334 2.950658585 10.06863938 5.673977446 1.134954961 1.213907604 1.888591566 5.68063741 4.994489232 0.155350296 22.65612178 10.56187508 1.944672863 4.257271 5.093927501 2.661592859 6.7931817 2.661592859 0.743952882 0.924790252 2.661592859 2.682779921 2.661592859 1.317458976 2.200852944 3.508788729 155.7875577 146.8762493 146.2897327 147.2577917 144.4942824 T-alpha-MCA 2.548304228 23.67038212 23.02152489 8.011326144 43.65978564 6.969077201 6.969077201 6.969077201 0.784418314 33.46977621 178.2372637 186.2064877 6.004753149 0.773747895 6.969077201 1247.323247 0.67600486 6.501308646 91.93954626 7.253227064 3.870555321 2.00384699 1331.8302 0.020519845 6.872846046 2.693753825 463.1002308 14.62401289 542.1002843 79.40647047 10.40173341 1243.26406 11.51630389 3.603530689 3.742684586 14.53721872 2.097947336 15.53369682 542.1002843 2.290570824 6.258804517 0.828223859 0.772069289 6.143134879 2.580063044 2.942794054 8.506218041 13.71644219 132.2985624 5.942119043 14.32411902 3.062752063 7.504840005 2139.284827 542.1002843 11.20963562 0.609447846 2415.767269 7.609000331 11.66289191 5.689022253 2.870028248 0.190081329 0.061862608 2.240267767 6.755013894 2.861034829 8.30797733 5.806926863 0.008826296 1.653641613 2.780926675 6.35369732 5.93391506 0.480282194 23.73991584 8.079287299 1.994081649 5.692599427 5.518822166 0.444065657 6.3600144 4.921459786 0.806681345 1.015555916 1.10971781 2.278902286 2.861034829 2.645017405 2.805969773 3.288460944 154.130579 142.8771397 139.1185677 137.0152603 136.9208795 Phytanic acid 17.19064644 16.90055266 16.83592476 17.04286175 17.00617083 17.12708825 16.97982375 16.99403966 16.99403966 19.84936842 16.99403966 16.87900795 16.91046717 17.04297454 16.99403966 16.97193528 17.00407246 16.88659331 17.00147712 16.93677266 17.17814942 16.9564396 16.99403966 17.07463371 17.1522561 16.94729925 17.16170673 17.2539693 17.00934619 17.00934619 16.9326386 16.94521499 17.16093203 17.2729783 17.39604569 16.93252789 17.00852744 17.06535771 16.88111399 16.88976077 16.94218006 17.09274319 16.95858085 16.94211496 16.91403497 16.99518972 16.94416806 16.92654585 16.92986298 17.3893998 16.99216051 16.9823461 16.89440494 16.89688976 16.87624907 16.93948492 16.88346288 17.1137089 16.92861377 16.96843722 16.86324893 17.15647449 17.22424681 18.40176991 17.02776117 16.92125044 17.08750538 17.1085208 17.09634791 18.99140832 16.95446167 16.9563156 16.85602029 17.09634791 17.29029584 17.09634791 17.09634791 16.93143729 16.87955383 17.0671964 17.15212214 16.84297704 17.09634791 17.62168924 16.99209388 17.09634791 16.89349127 16.91579497 16.88672914 17.57659306 17.07844774 17.70206389 17.6592727 16.94633194 17.04622018 17.06831678 omega-MCA 27.07266226 29.24738987 29.26112156 11.39448121 7.44607692 74.04125943 50.63220641 19.65439054 86.89493927 126.1869569 96.79962873 85.85655799 40.93695957 15.87552575 20.82311253 429.2279101 71.07506067 7.308425263 96.05468335 6.112876147 43.09013788 24.49996719 35.62076669 19.61321838 1179.326724 50.63664416 50.01829092 30.77783959 85.28451071 6.416058639 9.391756372 102.5727918 6.609055959 18.51240782 3.306672273 2.380001372 14.14264786 28.76989298 3.198871622 12.38500548 6.143041038 150.1592708 12.34166041 18.91944095 11.46168571 14.06638681 34.82576138 16.84429713 29.39844315 10.22071587 12.37889815 15.70181661 30.83999957 50.94759911 12.67277979 15.19615344 11.13653875 91.85343226 10.81591051 11.99470722 26.79472753 9.157822107 20.0920738 32.30057054 3.545092157 31.48285727 11.15584862 7.312567 13.24222464 12.21137915 3.332096069 34.51623589 15.25780507 24.19075055 28.32371804 7.062197058 3.324940461 12.63723694 23.80608026 3.032980659 6.058238101 29.11368889 55.89779031 16.22701699 37.11151046 21.88490314 7.768298829 17.47805124 109.0251145 9.48330692 2.209619912 20.7843541 24.90338434 24.57602415 23.46699965 21.53601088 NorCA 320.2845729 151.7342052 524.0091113 171.2678291 207.1474823 338.0994334 196.5995863 298.5087569 227.1367857 523.3756897 849.5889707 570.2735638 143.4242956 114.2987692 26.74982222 1567.299932 180.8677152 87.91101129 383.8178656 115.3658285 168.9224948 96.15315135 291.2059392 23.48267263 252.1440031 95.87678142 1175.712949 168.4258185 475.5333786 121.5188826 156.373514 425.0279237 120.5897133 170.2228903 101.0741387 69.14606757 164.5574436 343.814 21.32054286 107.0969671 119.4367803 277.8686248 12.95549384 54.33691559 147.7478317 85.58335259 143.1880092 87.66047985 284.4362492 139.4576398 48.52957341 181.1342818 185.2928367 414.4915682 70.06972445 139.4014681 85.70048172 808.9298282 25.75265335 72.04984455 81.48829157 117.6551897 116.5556532 198.2596587 36.1164105 155.9644673 168.7997601 244.1900094 118.8028855 90.92724789 25.58380832 156.9959923 60.62931204 75.8173776 127.3551619 227.3286305 109.1793546 50.6067907 173.4534478 37.52214106 16.76732313 73.98991667 92.21868454 24.59017854 52.08868308 173.8887735 21.63325437 53.8729041 84.49006196 90.23767566 37.49020706 206.2749039 209.3916941 202.5933507 201.8059983 215.1015304 UCA 19.36377571 11.75629583 36.07507779 108.2700321 13.6242207 5.447209941 11.03671827 56.40053489 7241.046789 10.87995976 13.05507614 31.35199452 15.4733161 5.893164232 0.622249643 6.433748552 2675.31138 83.98921393 29.97812113 3.43104893 19681.90933 74.08575532 13.95637785 235.8575259 193.1308372 61.1871782 268.2471564 441.6938268 68.22186726 22.21052947 33.48480425 17.12113525 53.01416183 165.2408116 3.68283751 7.857777133 36.71403784 365.6141039 12.70643763 102.9754423 12.66613341 3258.095561 0.624140635 160.1011303 215.4981379 109.9280889 211.2474779 29.93700674 575.4129845 130.9020945 61.04965194 41.5457712 348.514921 38.35387758 53.04596172 1.143990992 51.68702278 47.60572892 207.7372695 10.7179579 9.628154964 30.57908977 128.5523539 353.3235466 30.9290696 300.9860687 186.7139042 117.9311855 29.82875349 43.9921169 3.162365786 210.5245116 146.8140326 221.8382809 97.25611668 144.3285535 15.1161807 761.5550666 263.9152757 86.1465757 51.06412706 50.81346379 189.01298 73.96444976 88.62715269 1493.523772 414.0336996 55.57980732 2642.115079 20.48179636 10.62067784 574.9137187 563.2246845 599.2739208 567.9257521 548.9643078 LCA-3S 35.59033218 0.453238719 115.9450413 10.73946952 0.068003151 5.776645991 0.030734545 5.295556182 5.295556182 211.8668523 23.93211724 0.84730203 16.1587331 5.032356536 51.20816738 38.74999223 38.74999223 18.59388366 1.915796798 3.265631982 56.47544418 1.065472193 51.02241045 1.601932385 4.936475427 1.84179437 46.56961078 2.625374347 21.19119187 15.2803933 4.620659106 56.12806307 9.74958394 45.20361078 9.787347877 1.801090126 5.774002796 5.940682107 6.838480306 3.408298964 3.342483081 3.475330674 1.148453522 8.497881189 6.708386627 20.28709666 2.010618655 24.9022008 15.2803933 5.484481011 25.69375425 3.719624986 7.247456666 10.16605131 0.216288857 15.2803933 3.763728942 121.3118061 0.389499646 5.572404633 4.963459196 8.22186951 2.736751752 9.039260748 0.588633919 18.88588785 0.976293941 0.457098485 19.3190636 0.517702526 0.471874096 0.789072376 1.975412946 0.987399127 0.550184159 1.075527463 2.377357683 0.511982343 74.15528337 0.334159628 8.450856719 9.736008057 47.05674202 0.772606547 20.05293983 0.861032001 0.096700786 1.975412946 1.975412946 5.516191944 1.668487383 6.472709943 6.435802553 6.851691788 6.867991964 6.218894429 Iso-DCA 27.25689928 0.413538354 59.00702878 3.394219822 14.27898978 8.081231667 1.397105257 14.27898978 2.35017377 14.27898978 4.483161676 1.051159801 18.75844952 7.248352323 2.139845267 10.86444884 2.220065496 2.631211601 1.581916495 3.609807938 177.9740357 2.370708157 5.138857806 0.59636519 2.30083118 1.90021371 46.17362779 9.901993639 12.57157149 0.717192177 4.759174912 13.04043483 12.09184055 42.14263004 4.669512185 0.897995258 3.617834833 14.38078128 0.792049405 12.15060291 4.734552226 46.63882093 8.319773319 21.0658718 10.25496945 19.56767262 4.683855656 12.44062461 1.349657622 4.870512872 22.10195628 8.07859092 2.395606867 3.049108897 0.845816334 1.830998165 17.79950382 12.50038789 1.017115769 1.201016981 5.351421401 1.109907737 5.414812844 5.558084036 1.110859258 12.65251576 5.193424445 5.558084036 8.044895085 3.515340243 0.559236341 4.210844396 5.695674007 2.051294046 14.8494124 1.937571738 4.050539691 5.372935407 70.88754268 2.803251224 35.7530415 9.978101517 8.545064321 9.602396525 28.77922684 3.033578116 1.37081079 1.156151212 1.469745413 1.728161228 1.372410379 9.924221112 8.647671528 8.622687942 7.786813062 8.722181258 HDCA 6.704326099 1.456726241 5.008130223 1.530687717 1.707482283 1.296940916 1.236093902 1.67130672 1.963618906 1.477943747 1.626824961 1.761285979 4.127983684 2.333456293 1.355809719 1.537034325 1.294128993 4.133735615 2.023004328 1.866066562 29.81590942 1.742080642 2.093891883 1.420134186 1.551671303 2.009567573 2.174490578 1.764791398 1.518548645 2.115946852 1.557318227 1.637695996 2.500503896 5.814424556 2.087440112 2.033198927 1.902741821 1.761040255 1.47430911 1.846074317 1.583984618 8.099780231 1.834074714 1.813479968 1.809127682 1.925174813 1.706595505 1.511187391 1.41508361 1.443526847 1.279470462 2.034445904 1.558250332 1.307285982 1.865951906 1.571249805 1.891756079 2.151318587 1.324652957 1.535510479 1.473321472 1.837818905 2.744377615 1.881986063 1.634523849 1.843151816 1.716475035 1.947102629 1.658287776 1.842755365 1.960527951 1.913616955 2.551052267 3.002101866 1.444938253 0.285013373 2.802015689 2.068344121 6.935294734 1.477406254 2.82068396 1.845929155 1.700933556 1.42969602 5.383081461 1.702742928 1.691807517 1.76167106 2.106916889 1.580889751 1.857726715 1.962766199 1.833606955 1.662522672 1.870056885 1.934657519 HCA 229.0735888 1.433934118 1383.897219 61.05149596 65.76226546 1683.420283 19.61071824 190.1174532 141.7218397 681.3917486 152.0081758 36.35403818 9.610532304 9.815846602 0.749884675 129.1982394 111.671095 67.5452241 26.40943959 7.347031053 451.2577359 32.03471183 153.413022 14.51819509 8.057410177 6.16498309 424.1672972 46.14466384 51.80824937 9.337586866 73.80351453 104.9067083 56.35014489 416.2918544 8.698954865 9.417258607 217.5566401 451.5235733 30.7989319 65.95373842 12.78232716 94.6499049 0.131208169 391.1538951 608.6292615 39.43963782 25.60717495 52.72648954 158.3497038 16.80747453 100.3551473 127.9254939 33.96315702 132.7461753 19.82942267 18.97801453 288.8242476 287.022882 9.762756145 0.829051967 23.93927544 46.87425718 20.04696798 68.24294689 15.30301621 65.04719505 124.7465984 46.5872033 16.91621786 8.367600429 124.7465984 91.67812177 134.1860616 22.42654327 331.4630216 15.49094086 10.91219222 251.7506301 342.8545478 10.1156142 11.20656703 33.61614589 216.3682249 89.35311281 33.72579547 19.94040541 2.824466733 7.588043261 56.13510609 10.90069883 0.572148338 134.8911212 140.0313679 139.2453963 129.2909545 131.7817935 GLCA-3S 5813.01047 325.4704884 3977.741365 270.5163551 70.23215318 327.8397809 61.51139509 553.7572731 11.83183962 382.4185468 2381.72486 1330.385004 1723.818068 926.8760865 134.5384506 12465.39113 28.22246885 713.3054967 2200.095502 190.4516277 149.5030183 95.34434079 2779.09208 42.77809833 1228.643807 127.7433927 4340.056317 566.6383325 11280.44839 52.05370315 894.0989703 8282.652702 581.3537493 884.3918091 281.3955467 230.2756401 191.9802746 721.6517195 62.51223351 987.7332825 395.280904 441.6955915 413.8856164 256.0629095 206.1324093 633.6013997 1254.527336 1266.77325 96.82568821 871.7268904 464.465877 183.5826795 1082.756312 3040.992987 19.1186534 1314.834647 84.67541093 15356.11525 54.99589079 1924.501662 1244.370058 326.0275533 327.7852993 493.5125251 152.9091821 2045.420188 215.5038677 200.7166017 2695.842977 246.1016475 203.4738032 388.3136649 293.1325367 85.69294782 207.0002197 391.5913604 653.3327734 16.85755154 4121.963605 126.7013246 911.2105012 1234.119992 645.6211928 98.78668424 562.8041444 176.3034655 3.639591839 10.49418451 21.22934672 252.9503799 418.021494 1069.793055 1049.071495 1044.152982 1038.747292 1033.277931 GDCA-3S 2467.326268 5426.968093 1912.577755 768.5578852 105.1944943 61.84439937 7.842371282 568.3765954 6.799837849 1204.783718 11199.15825 8058.005296 579.9803782 216.5914325 57.66261184 69245.49814 568.3765954 85.41448625 8067.150741 446.6247778 235.3725204 113.7334076 14116.1926 72.75656882 2620.420465 245.584302 14555.05222 477.8262841 30448.22999 513.6344875 679.4485601 49403.12517 525.0769283 597.7621948 153.4258731 322.7963589 174.0334733 1567.453174 6.701928131 138.4590607 297.1054721 311.3481907 86.67107954 176.1211155 93.52149556 554.0540546 665.8763049 1129.785852 7021.572965 1062.693487 194.8474344 212.9066119 547.2732657 29649.79963 3.429829525 726.9809128 97.92157387 166304.3495 87.78298834 594.5410742 667.7953084 97.13991723 190.7859239 214.9900564 168.4592685 1231.948124 616.9111775 398.7577222 620.1068767 115.5811541 311.5880914 517.0057817 195.1077008 165.723878 713.0448195 338.7256848 594.0834779 43.3134926 1275.068191 194.3102061 472.1123252 1015.060365 165.3113737 130.7952165 295.3752127 386.9085404 57.69554822 195.1077008 38.18446722 473.5934799 191.8267214 6702.242609 6549.152889 6586.160942 6105.552529 6476.196585 GDCA 10.51125507 19.05537219 99.46828543 3.717779987 11.19077458 20.51896659 4.944587152 7.436188598 10.2374012 21.59017707 108.1966308 165.8387679 2.8520659 3.838882415 5.550229227 728.0816421 18.24841739 3.861163316 134.8296067 18.08875269 7.100881059 1.425097306 827.7172283 1.073723633 3.058924882 2.306672392 396.4337226 55.51016896 103.3039929 42.0326614 2.932253942 170.2987671 2.464758443 2.424889391 17.18615985 0.374318978 2.298043958 7.196519305 103.3039929 12.99061663 2.852597306 16.36049095 7.024064622 3.33382874 1.60687844 3.644195564 7.361492099 3.4348566 457.7691311 9.815884114 8.95693645 2.72807113 7.024064622 131.6579624 17.58105038 2.852597306 8.662040936 1129.505582 1.31278974 21.50108215 4.343200921 2.617482087 1.72123599 5.665902253 0.648585714 7.356710906 2.153090207 8.217899489 5.271511962 1.26517244 0.28681989 12.23367948 3.16420997 1.897915328 11.3042495 3.568198965 3.769708535 1.38399204 6.114588273 8.497126545 1.070357033 3.908471387 3.174890535 0.579518917 2.291752079 6.483356007 1.567198212 5.849037273 37.46762994 0.251525836 2.153090207 56.27971762 51.45774577 58.06485136 55.61718171 53.25867768 GCDCA-3S 846.5562673 12716.88136 2946.033934 935.9975359 3208.029702 2352.172194 1670.447667 742.0666516 751.0353714 32359.99201 34064.98681 45886.89076 173.3053867 146.4379442 1246.076616 65739.41168 806.8134787 248.594664 16111.92458 543.446435 127.9564769 236.3435367 27382.71539 217.4689838 1748.388613 2435.813888 8865.25496 1845.119732 29579.79421 2265.120595 255.2990736 20767.58693 124.4093853 220.3980464 158.2228219 127.9278259 265.1662655 749.358541 5.37617714 463.9951817 240.7584475 871.9093394 26.29578779 136.4267409 183.9399712 261.1455596 2005.78604 1467.67051 24753.87448 538.507412 111.9484914 160.9821527 776.2889463 26535.36429 1980.689625 319.3046039 257.676138 201608.4221 77.60323097 444.1290612 1118.418254 150.7237478 134.4141548 376.5539326 123.391362 801.006777 759.1304137 408.8015096 358.6862276 306.2241319 139.4502275 814.9212505 270.0392769 382.3800883 567.072333 271.8909706 252.9931346 194.6081768 593.2289067 98.03343451 86.90700455 365.5053478 157.3144168 99.46173099 193.2669861 493.5227475 208.5939251 673.0717011 294.9760193 111.1756765 31.78546063 5212.657155 5409.348161 5317.500677 5434.672148 5822.265436 GCA-3S 33.59767438 3355.099781 171.0023252 42.63671051 153.0976108 794.3349239 1228.550294 58.62921278 48.67717118 8271.536573 8376.081432 6857.15063 8.254219362 2.51046934 103.8749633 28741.0366 71.36157701 16.56373391 2908.539832 30.91915321 6.525024373 7.987158498 7063.465209 31.03739102 141.1173513 211.9066395 4054.784031 36.46178624 3653.802221 119.9757677 8.166247856 13137.67807 3.718927723 9.049663362 5.27005816 6.409536036 15.20752487 36.14262607 3653.802221 8.062824217 22.37293313 61.07951392 1.581500371 5.654968796 13.35686979 5.178984603 42.222635 54.00338591 9138.125456 26.13962714 5.579366539 9.762309549 23.68172143 10623.86155 184.8354389 24.5203814 16.73533226 18805.36674 1.69511964 17.1088696 35.63353673 4.941418079 12.73048671 12.8617374 3.737119479 35.7153598 32.27160665 22.22626991 8.50253683 12.17867969 4.439362037 72.07959144 5.643555001 17.24532191 56.78900597 25.14362542 13.78144382 2.862506128 21.88720699 5.843395498 4.160882098 22.2949522 5.531218044 3.20581986 6.602971753 34.43421739 2.723533185 13.77101419 13.42250766 5.481865294 2.306575289 1522.110216 1511.717755 1564.804539 1562.498615 1555.984227 GCA 30.48556648 150.3822045 1592.528091 54.8810098 235.4787785 1547.247847 688.9992924 102.7781011 145.2424389 566.6449415 2901.415799 3177.632691 25.82640875 39.94850843 9.308369202 20473.67608 447.6585701 41.4806267 422.4241283 167.818738 9.332683609 50.14743546 69464.81393 34.16373362 26.46020138 22.90716846 14100.97778 95.17589567 577.8983055 980.3205674 51.75664958 3272.788825 38.96660256 40.89887043 74.41607896 31.1844814 93.52739919 112.3261286 2.167593982 32.96094273 30.02489789 117.0866835 117.3698309 14.63243467 57.65573894 6.722826039 33.06220113 123.2648404 49830.12714 44.41352038 29.79743502 10.71968524 117.3698309 3524.365846 70.78053698 60.17324387 145.3171672 33176.85953 71.14080746 56.47079769 24.02790103 121.6472445 15.48824826 32.26406839 11.74372317 82.52243955 23.69288614 41.59392904 39.27002875 17.69269258 5.131370916 149.5970254 21.81420206 18.22636334 76.03599865 198.9805011 25.83935062 34.9987106 37.45847243 18.11670786 6.044601988 51.64522035 26.79983189 14.38752143 32.38204556 69.67295926 25.54253871 60.5709141 103.6527417 14.60172253 5.287455176 2681.053027 2691.885888 2553.184107 2598.676678 2593.007273 DCA-3S 19.3930807 19.42282372 138.859224 93.37162507 7.173844421 23.7411664 2.626570433 4.593736384 13.60296565 222.1605599 140.1786598 106.9893636 6.937263369 2.277579811 98.07118637 222.1605599 2.344804964 14.86642507 61.14310193 9.354113676 402.7615759 5.936303394 842.7717268 46.94560717 20.03559657 69.70365906 277.9987355 11.33331529 117.6580638 7.575751462 30.42727082 297.5576789 19.43082271 135.374299 4.572125076 4.293754423 19.56399608 52.82677773 3.47098375 7.638696013 4.003205972 11.03187164 1.709582011 49.17964618 61.88818787 74.86987003 7.230634394 44.0235911 54.87873614 9.984540948 50.17244198 54.23905541 7.777524809 102.65544 20.3513072 11.03302334 4.438298131 390.0661487 1.504796312 2.690715021 9.296767852 10.07527079 3.786216366 25.43788108 2.065468072 22.98214833 24.638044 5.323117482 8.158228122 2.76021351 2.383298289 4.348906516 14.648716 6.652817427 26.52427507 3.059076133 3.789277158 16.44532111 118.1928817 4.879210579 15.95630943 24.41233619 45.4125476 10.51063262 12.06936543 7.787712586 0.737072121 3.039079286 1.066993595 15.16128237 1.622746553 56.82175335 58.61653761 58.92178175 58.44221179 56.97572895 DCA 27.70475255 0.234595715 57.84564673 3.140606635 1.527351553 9.026846183 0.843077582 13.25857317 2.371679597 48.90849504 4.381848645 0.790936868 18.3276139 6.538510035 2.807951157 10.58582228 2.499833575 2.666934115 1.971710654 3.628340261 177.8413236 2.188529232 5.654888836 1.274132184 1.348962644 1.206351801 45.40830314 9.150791413 12.67101604 1.221517088 4.310746342 13.08645034 11.92471079 44.30582043 5.219038311 0.582956592 3.695480349 15.19454145 0.850665251 11.64712129 4.119676819 45.84941802 8.867282073 21.2365351 10.69941625 18.88844434 4.538744022 12.48983639 0.726803551 3.930289731 22.84873371 7.528470802 1.931425678 2.697384973 1.337123426 1.792130209 17.31730957 12.14990364 1.027073709 1.099999137 5.282537183 1.625842583 5.613074799 5.81987019 1.309928885 12.97736584 5.337853967 3.89069945 7.920144689 2.980385212 0.371860711 4.308027752 4.489802754 1.273380803 14.50090331 1.530191371 3.513781721 6.389818705 71.85892879 2.90467288 33.63911998 9.87487599 8.324631351 9.631198327 28.11543742 3.723982569 0.907028241 0.844771446 1.518470548 1.168244272 1.109377995 9.489253998 8.063630706 8.305809049 8.217659962 8.370873457 CDCA-3S 18.04453567 20.19918937 138.789221 95.91765455 6.402822097 22.85714697 3.418233271 5.450529165 15.5364045 2602.495029 142.7240373 109.2745176 71.07786337 237.5637894 97.91545669 237.5637894 6.213535591 15.80846018 68.9697256 16.79594936 409.5375328 4.753498164 824.4211527 50.63635393 24.91807743 71.07786337 277.8600475 12.16870894 120.6970567 9.903815156 32.90976371 319.1358872 19.77009042 138.5488381 4.218029205 5.072374007 20.10284324 53.81657326 5.254913967 6.721169506 4.802733596 12.634553 3.078006654 48.64000836 63.3615867 75.96276868 11.46655426 43.47287339 58.152635 9.489384748 50.6110335 53.70546337 7.928640918 119.8219587 18.06991854 11.99927105 4.150116902 391.2677381 24.55425854 6.307118976 7.985958985 8.696765647 3.983292329 24.50085363 1.640881825 25.35060626 26.2805006 6.22784312 24.55425854 24.55425854 1.633166011 7.960303419 24.55425854 5.24284684 28.93281992 24.55425854 24.55425854 17.49911959 115.6163108 6.350310837 7.099485176 24.50149775 49.2594981 10.45133364 12.39910564 7.350225077 0.485588763 5.597587048 4.550752231 15.76516561 2.822368078 59.81285478 62.32522189 60.7094904 61.39697329 61.95683414 CDCA 27.88479438 0.462573889 58.81549997 2.507735247 1.282998796 9.449983975 0.687519514 12.5571111 2.367251331 50.23978061 4.141475126 1.564139192 15.02776089 7.896458302 2.866030165 10.30959398 1.85483161 2.635024211 1.894663482 3.638091482 170.4068059 2.884240711 5.561299874 1.043755306 1.911511976 1.360764236 44.00656111 10.08663721 13.97712126 0.751201853 4.126065185 13.22596404 12.32274114 43.19924202 5.398903048 0.926355113 2.865481054 14.17066186 0.985574518 11.68211901 3.955353261 43.34507338 9.238076544 22.24314635 9.916090415 17.65657072 5.20544402 12.35759233 1.181001412 4.127094196 20.3560831 7.88562885 2.072134877 2.979459751 0.812161879 2.037350104 17.80796162 12.02312783 1.198055832 1.277972777 5.865448318 1.165305403 4.679872946 5.754623906 1.345536873 14.13423689 4.89357278 3.406229726 6.603834058 3.07750849 0.61272853 4.95268856 4.21801155 1.896059521 13.95795335 1.942286229 4.390379238 5.814247599 64.170061 3.005916908 33.81130998 11.6431488 8.501554331 9.202420294 26.98585066 3.174978347 1.651718469 1.320218369 1.4541327 2.17138462 1.768330605 8.801104167 7.61076557 7.942330361 7.825532545 8.79345026 CA 199.893227 2.447829315 1256.311681 59.03988842 62.51029703 1561.153702 21.50024659 202.7094625 135.2741049 617.9960846 147.2126859 34.09495624 11.73951909 12.38978986 1.578169124 114.6017417 100.8268758 66.32880301 26.54700693 5.675913245 408.9147469 29.53509335 150.3830508 13.48237091 8.485333812 7.354163242 406.8254689 43.40632129 49.26265018 9.406861801 69.5461584 101.7675285 49.25960151 388.2607172 10.09088573 9.508831098 198.1174677 440.19988 29.19224678 64.39590966 8.848888863 85.70797506 1.516292885 370.4827122 554.0854106 33.8467246 25.37542924 51.11665284 147.3680126 13.39364535 95.2270166 117.9056781 31.53016877 123.0237333 17.42117305 18.02742785 278.2515015 266.570087 9.581890344 1.633105574 21.74559769 49.67759428 20.0415537 70.18498802 14.9691901 62.72895306 119.2723288 46.86297445 17.75330023 7.932962833 0.691679713 82.6025993 122.3462269 19.30874937 306.2216582 15.50868744 12.1011044 241.5543921 305.0435393 9.639283533 10.98267901 30.98094232 197.7704424 89.13607456 32.11853898 18.69399847 4.660216689 8.065318584 51.01221119 11.67733396 1.719945447 129.1154204 126.9704999 127.7634481 122.4083876 128.0339549 alpha-MCA 2.845887613 0.962035378 69.66024421 10.41483016 2.31596654 3.649473328 1.930969252 13.61398613 13.61398613 34.15283687 0.982806272 18.95314726 6.792496852 0.391570093 32.80583612 106.3951418 96.51298114 10.17163999 4.295652779 32.80583612 372.1101678 0.41287066 19.4738674 13.61398613 7.270896289 0.708913276 32.80583612 10.77719396 21.76438261 1.277086694 17.27019774 28.18669168 18.40811375 77.52272257 21.76438261 4.302547293 7.383919109 71.11808742 6.10285585 17.27019774 1.48321616 7.198656148 0.610560706 41.67821299 47.34789941 27.10062223 4.770795718 26.68273149 3.902950553 8.331371035 81.62189725 19.88333461 5.081647459 48.81122464 21.76438261 2.478576392 6.175244957 87.08633272 1.195513573 9.581529234 8.626820743 7.66599774 3.086788673 6.666506226 1.938916383 4.805764835 10.78933514 5.079526178 5.560336505 0.458097643 9.581529234 33.17024178 6.356364794 2.420693705 6.331471595 4.815626541 9.581529234 10.50929992 69.51138869 4.693500617 2.469293871 8.626820743 56.1357176 6.568363582 4.019168357 0.816083571 1.414568776 9.581529234 3.342590324 9.581529234 9.581529234 13.83062821 12.38061198 12.13371918 12.9287782 15.37184203 TLCA-3S 863.1343592 149.0489953 419.6927206 111.1738346 45.53231918 135.8944153 9.168828065 175.9774416 1.031848496 280.5538557 1917.84099 740.3598684 255.5658587 266.4806039 80.73871444 8393.39763 7.215068372 124.9882395 1760.792249 175.734858 20.68942971 24.94572546 3717.019678 9.137921527 570.0353896 98.66538473 1247.285267 138.2692795 4306.982174 58.36649218 375.3454821 3976.231236 184.0252593 183.7963666 177.1851464 95.95514693 69.28305817 188.1049139 21.23217104 210.9443076 309.1980699 31.02191281 86.53885381 44.95976766 31.97866181 75.59893004 394.9805919 148.2377951 66.41907847 86.384185 173.171775 66.41739774 230.8738809 1351.72906 4.69751495 298.3645506 15.67044587 5134.172334 16.14525903 450.4462205 179.8032298 19.46774444 22.45927222 62.16855916 14.75345901 400.0545545 82.90262346 78.10898601 256.2810467 29.75911269 51.4534365 55.05683558 50.19598025 45.41382411 14.76219649 102.2328131 166.4089534 6.800678851 219.6714492 33.15392729 91.43999054 268.4708135 175.2300533 21.18384108 86.12844647 31.26675112 1.666613793 3.627071713 1.872502318 45.40961556 46.68285865 431.8401045 470.1336436 475.7236647 424.5361311 475.8939133 7-oxoDCA 81.16633118 2.244267936 37.01017834 41.9469139 3.279713121 34.63243827 2.729738022 34.63243827 76.89143468 65.12458212 2.034902653 0.076353936 52.32694689 15.88748362 0.435654604 0.233366891 39.57434743 0.853448174 2.148495328 0.656035033 98.48584425 21.89573906 0.807589017 4.466109571 5.322483373 1.628444984 63.85167926 53.93030091 19.677819 0.622100586 18.34615844 11.67041657 15.51585254 81.5338542 1.609949845 6.423964673 12.34171104 161.40461 4.271464085 24.93176779 0.337379932 303.3086154 0.405880994 40.45104361 44.40501651 5.762921743 29.58161033 12.07825255 27.37408294 53.31160827 22.60655648 6.977061977 61.70195682 239.8404362 43.6772618 2.770701683 234.4024241 4.31994905 17.48097093 3.799433833 7.646516848 13.97766729 43.8720402 97.11379653 12.84681711 134.5728122 99.7654598 34.65010958 15.57589314 48.70521177 1.208417021 96.68627125 32.00481147 25.68667512 72.38342703 24.23510161 18.00528081 108.6403617 33.82397421 16.95546305 10.52416107 6.000641663 27.30720553 50.0308958 30.44989176 191.1542024 14.6071679 48.60003239 74.2510882 7.81964195 5.888308319 39.27949939 38.1900609 40.55363217 38.62877702 37.36797503 3-OxoDCA 3.417707012 0.36689856 12.18179259 0.337376119 1.095833961 2.150867949 0.484621274 3.302592791 3.912979944 2.923988036 1.718376839 0.313225598 6.864734722 1.95843125 0.367580567 2.834738699 3.957719211 2.825298108 0.297643193 1.498438258 47.9920901 0.856412455 0.812316292 0.833125196 0.713287531 0.874884852 27.86907633 0.67568312 5.916258356 0.752034941 0.329662097 1.666043442 0.752034941 4.052599249 0.258385537 0.604889112 1.87226164 1.528724025 0.46388506 1.352321598 0.936894991 5.472419565 1.592882775 11.10815405 2.34961734 1.947216562 0.509465242 2.205309822 0.405066192 0.126774757 3.789887747 0.630684795 0.31186989 0.718443756 0.538676985 0.534697878 1.842493573 2.103217904 0.802924387 0.38528681 1.073691179 0.530393571 0.441574251 2.285989208 0.802924387 1.27179732 0.184975509 0.253836605 1.263765413 0.198594614 0.802924387 0.401327783 0.571061333 0.865824458 2.636546008 0.560909677 0.361568528 1.912450838 7.264459888 0.599647751 3.333604299 2.84647089 3.552335353 0.918774528 24.30173131 0.665266679 1.103506009 0.264285782 0.778245231 0.802924387 0.2874151 2.463631329 2.231647657 2.338459063 2.371657487 2.771810935 3epi-DCA 6.596022662 1.639270634 7.235134121 1.815226767 2.388189806 1.885759211 2.00484724 1.348134789 1.803134273 1.696960652 1.605125359 1.875337865 4.908066807 1.883530088 1.730044199 2.014062739 1.771918971 2.16391068 1.899110813 2.067037127 31.85599683 2.196566229 1.934168436 2.190593483 1.26400711 2.034067715 2.673451238 1.781613906 1.668257631 2.574484483 2.168415991 2.189932336 2.1824292 6.523841331 2.149375529 2.020615359 2.544758495 2.785138095 1.700009413 1.935254204 1.472922272 9.071238447 2.030572172 1.921346009 1.791224916 1.772760852 1.662475975 1.738596829 2.388959938 1.750529812 1.563942737 1.830780453 1.749475661 2.355556333 1.955537617 2.241012171 1.932262585 2.058253623 1.513216304 1.746982974 1.829730145 2.01833883 1.756618695 2.450879017 1.939703235 1.814196729 1.966546617 1.766663632 1.975551095 2.216647061 2.208114786 2.56195907 1.270120921 1.377039767 1.856893888 1.683376326 1.789904016 2.242407064 7.914434139 2.803899084 2.923979257 1.468267373 1.737970736 1.893444879 5.781940957 1.690488031 2.147302754 1.883121639 1.847471332 2.158445207 2.046426362 1.91208801 2.656656547 2.84937992 1.854653009 2.205595548 12-oxoCDCA 67.37167724 4.141195686 53.31410175 46.75542019 7.603936244 250.3947757 1.132421063 37.25017139 288.5590093 53.61381064 22.87461064 37.25017139 40.57436626 23.06904329 37.25017139 3.577399322 195.1525294 4.267160896 0.210774203 37.25017139 957.5477646 27.98735672 4.013542146 9.039927053 8.172924054 4.02112532 180.5359196 61.18212709 21.80783045 1.936032659 19.69361438 21.80783045 17.46525596 130.7676141 1.656852663 5.311959389 63.10279089 189.2871922 17.71973974 17.21764538 2.244738526 293.451434 1.008904827 118.5231201 170.2016151 9.636357502 24.93242501 14.98070293 176.4665446 43.59338 31.27010839 66.41913506 48.74243082 158.8862602 31.94939125 2.740667995 175.6189032 9.002731635 38.82044135 3.893210906 8.759837874 20.75402756 63.91801359 105.6076344 14.11582841 102.8332798 90.97478038 28.1087779 14.2010555 35.00242811 0.944529856 84.16374864 43.71477816 28.60392823 74.48411627 30.75737146 13.78646107 139.5650373 84.68669966 22.68106565 12.74853067 11.76552663 183.0158696 40.97326355 29.44849911 195.5478749 20.85718634 33.92267568 166.556763 11.35645727 5.658823774 70.60692201 66.06853635 72.62724616 74.59002847 67.64528659 TDCA-3S 237.0742975 1485.464643 108.7035001 129.3468262 56.79678111 22.234851 1.735149357 94.31772444 1.666139143 401.2583435 7368.753612 3842.651345 85.53227676 29.78862862 39.62687185 32225.34689 1.47217624 6.319555914 4931.644326 151.0616246 36.74089671 18.47467206 12301.00602 29.16614885 475.3918088 134.2482361 2199.214902 71.2570215 6848.882718 181.9888597 136.5257558 18243.09603 70.29642105 92.98930597 56.50643468 47.79521379 20.50997092 149.2168252 3.740069924 21.00692717 52.9914279 21.55873664 8.112358901 25.67560653 13.97528007 48.33345287 108.3742666 101.1273474 1627.840991 62.85234158 62.93851392 46.87812567 66.97895144 6491.030033 0.683729006 83.0361403 16.71437899 45742.23822 9.807515861 70.49483182 62.26675905 5.931343771 9.881660168 14.08975895 9.924924741 183.8607994 91.12389826 53.47484651 39.1548479 12.62300398 29.08762413 49.57417491 36.06246753 41.2657319 38.17290996 52.74152684 69.7385217 5.771535822 46.83908659 33.95530884 25.47792558 132.5635306 30.80356294 14.73098303 14.4285175 26.96650863 5.560712987 0.204558074 6.929334434 32.39128915 19.94861953 2228.862593 2315.831009 2172.878491 2247.530322 2290.968751 FFA(8:0)-3-OH 1967.058018 3384.195937 2378.634822 6516.959002 1914.412728 1815.305861 1405.150458 7787.05238 3437.229378 3861.792219 967.3666264 4343.908272 3045.485653 3473.505181 5832.906702 1202.597359 2802.244075 8059.098859 2508.633615 5488.427073 6469.644932 1604.953638 4925.031542 6103.68455 1502.797723 3475.303419 7754.419388 2657.991065 3700.228496 2196.136595 2985.170324 12006.09278 5617.346266 3182.576618 8998.745707 6542.762127 6149.363478 3468.69041 3869.529572 5460.507088 5268.985771 3356.146314 6587.05209 5847.689864 4483.293166 3778.739043 2600.900223 4979.155212 12325.2506 8260.531588 3466.280696 7596.047174 4005.97618 6912.015792 7266.875518 4260.66232 11965.01869 5849.748675 4759.074204 21247.80986 5197.465172 3423.805189 10755.80485 6456.673424 5761.84085 6231.819545 3041.643159 6643.427035 12188.61033 8302.126603 5147.066154 3915.765923 3779.174791 7960.719976 3614.243117 9666.072905 4387.952387 9843.883114 1567.4611 5376.218615 5700.818183 9894.930347 7861.031994 2631.584987 9779.53962 3231.097488 5323.261748 5606.903918 4881.201868 3549.80304 4576.045699 4944.088333 4502.267715 4400.693258 4276.667894 3970.890253 FFA(22:3n3) 78.15479022 83.95768915 76.81557934 77.89244131 79.65729304 80.49606889 77.89237612 77.34659442 80.6033907 77.4343155 77.84974555 82.17663572 99.44831595 89.87428625 75.56917231 81.89077968 66.18720119 76.10794551 78.13605814 72.58317007 81.37082583 70.18117738 79.62241245 87.79716755 96.1228703 69.97254071 81.04703157 83.22894706 86.23823032 82.57076814 76.79708844 72.02190852 86.49663598 94.80020384 81.33558899 78.99302558 77.76971041 78.87028965 80.71169956 87.26640552 76.68454226 80.78953424 74.00115843 77.44320452 76.87388203 79.31370061 75.44368852 73.43286652 88.60632383 77.53037087 66.7995987 75.96617835 77.31598989 72.24829105 75.36930291 62.958491 82.42995967 68.29072964 75.48293855 67.42484349 80.1411138 83.05921019 77.84485261 97.19213207 73.92164598 67.28687653 86.84033681 69.71263405 82.8077946 81.83324198 75.58882377 76.81194663 72.33113178 83.64947288 89.17616261 93.85967315 81.72749438 90.04768584 79.5849785 76.47926225 86.00373637 85.12873886 80.50258125 76.74867289 71.12751933 72.67822732 67.48578359 70.43062964 72.94888834 72.04659343 84.22488476 86.01854685 78.25887727 75.60466722 66.92615987 75.33072215 FFA(22:3)-isomer_1 35.06241642 48.14526937 36.52649336 43.52763794 34.15406679 35.09859811 40.32861206 40.97287677 39.35291141 267.356754 35.5269794 30.47802535 47.58681482 57.47636801 40.86556847 31.95568251 21.85444421 33.82107748 30.63413005 33.44518391 43.70936298 24.91841534 41.56772827 43.84125096 42.56094509 31.30546941 40.80129011 44.94666201 44.12522021 44.90806514 28.30763614 31.33094357 48.58555132 51.94113985 44.6992367 44.98942334 47.83490532 34.40838239 40.25600792 47.56087076 38.45364002 44.07097971 34.64615661 36.24449677 39.0519558 40.65191237 32.25487063 31.92950286 38.16772717 37.15820534 25.99904237 39.44527948 40.17701093 38.7414177 28.40173953 23.10770121 42.28504982 27.61014007 34.01456712 27.6880191 39.0700128 45.72522372 30.9397279 50.36341744 31.57087816 29.74288889 46.3201364 28.77254796 49.43924491 33.77785408 33.2647382 34.29108496 30.90101444 41.38093295 47.70946645 48.26115695 44.86549878 38.76023617 29.73463121 40.68460415 53.10499382 46.71777145 33.28969418 33.81055852 36.16014662 33.0217939 27.87059134 30.55768506 35.22280386 29.50781823 53.10798774 34.50626931 37.99465091 30.82724302 23.72308691 32.91924375 FFA(22:3)-isomer_2 18.06337844 21.29300747 18.69709089 18.34432062 19.68250315 18.43049 18.88560424 19.34458546 19.17765736 19.03878705 20.53702615 16.01462525 18.98804 23.40394345 20.20008554 17.22961151 13.96651621 19.65629163 17.35696333 20.96811992 21.0668453 14.73043221 22.09697028 20.49511207 19.94825113 16.56934474 18.21848681 22.20251359 20.35578099 21.08454169 16.85706189 16.5203179 22.90219051 23.37583674 19.72081523 21.97126471 21.63453008 19.38069791 23.32574218 19.91132657 19.18230694 22.13041264 18.02220301 18.60301566 18.65093724 20.09485217 17.14448362 18.73279691 21.20990542 21.05209154 14.67854185 17.97225529 19.57663086 18.41616981 16.68933069 13.0681656 21.57921187 17.40690532 18.07584533 16.64964444 19.84887388 17.59297837 18.24812637 22.33339305 16.15305855 16.60915756 18.47344047 16.13881915 19.29812603 18.08979959 14.19625361 17.43271876 16.22957247 18.09657312 22.43350062 23.52251552 19.75261876 19.14164463 14.01812703 18.47119242 24.35963445 19.74980383 19.19550333 17.80848444 17.78165664 17.30711662 14.82006792 16.13453282 18.84409934 16.14301557 22.8106885 18.27557074 18.36846665 16.8841365 15.11454503 18.82540656 FFA(22:2) 876.9449115 907.7977353 878.3495827 932.1174545 901.3065337 888.6700502 894.93776 910.7777848 861.0299839 3157.898203 885.6942718 949.1778717 922.4901083 855.4927692 963.4000136 1050.980954 908.0075364 986.6898119 908.5957976 936.8996802 929.9619631 879.442835 940.7105597 924.4889616 898.4516062 883.0030009 920.332556 898.5287899 944.3984488 911.0200474 919.552461 863.1505956 854.6659943 862.0679152 857.3566092 890.5266248 874.2054462 991.9875346 884.9202284 913.5175995 996.5788528 870.3041519 923.8249176 872.3928068 866.5200557 860.7840075 927.9052928 912.5752907 890.6373961 913.0139657 891.5131445 907.9621927 938.1516561 875.8875879 896.5875776 870.2714613 886.5437623 944.9971547 921.1393877 960.9531514 1008.03504 877.072922 895.264843 873.8931719 871.7711013 898.5607217 866.9685485 1304.053659 907.1743352 865.6880315 885.1755302 925.6105109 976.4531657 919.9283446 871.0877768 902.7223059 869.2068615 931.4818286 934.4081931 885.3457939 891.2941062 1012.565482 904.3996998 1000.249284 919.8577604 901.4014841 920.016413 935.4663626 946.3642737 902.4470133 874.1374119 860.7837176 862.5071397 908.1017695 872.4573968 916.6326654 FFA(22:1n9) 37.42453694 36.00046185 35.73471419 35.88854241 34.45081212 36.84080939 34.71379718 36.35350336 33.9588514 69.21433241 34.82133811 36.43356324 35.8818387 35.13188329 39.82564671 39.68360391 34.20571991 37.91607329 34.14283666 36.11213806 34.98917772 35.75527038 39.17838402 35.6514673 36.711709 34.23539182 36.63910591 35.07245149 35.8034938 35.25318093 38.5246904 34.99968743 34.21727935 35.94589943 35.40352788 33.59517397 35.93659285 35.68399702 34.07120367 34.33247787 39.17616326 34.31746689 33.66713469 34.03875997 33.65794689 34.8217648 33.65790426 33.3636993 34.4663914 33.94560797 34.89787485 35.19941058 34.76697109 33.91579538 35.52287883 33.68757947 37.01180035 36.46955329 35.38877426 35.72835006 37.28950557 33.75622504 34.33742983 35.11144591 34.69686164 35.55036265 35.06851232 46.38626886 38.31992893 37.09968353 34.41511338 42.03656462 36.79496825 35.022098 35.71340994 35.92959395 36.10057711 36.92824663 45.2351077 37.8583811 36.76038745 37.47079773 34.25403877 39.80482631 37.73608864 34.71439304 32.25206594 38.66190987 36.74400986 35.18467594 36.49979963 37.45150343 35.1971912 34.80845607 34.62167996 34.37668157 FFA(20:4n6) 27.19629361 76.05721264 88.42620953 110.616904 61.04005141 102.7174658 92.45619695 86.77441304 76.40057431 115.9837594 84.98053628 124.2257505 112.7003813 127.6018459 96.77524751 76.97238968 39.21174616 120.349995 160.4506413 89.01466053 113.5388127 84.82962284 112.7250717 83.75586103 125.7221083 74.42314032 107.9936366 149.1545306 72.45511313 91.26644834 83.21888979 171.3458626 91.38905368 92.22471136 96.44261249 83.3587354 84.76315685 93.81531675 93.33143875 87.85831881 74.90824311 85.37439228 74.59614177 73.25713947 82.90125032 111.8559057 101.4286681 83.641515 85.53524291 88.472666 62.43307426 95.92694239 83.46299902 81.05660037 70.2304878 31.14380538 77.5169029 68.85466674 74.7710126 72.95100908 82.24547054 85.54841728 70.46658054 103.4202296 84.60468841 73.98299278 91.61304876 87.91460776 108.6372384 115.2272408 60.38222606 19.31587995 76.31390013 100.8603508 123.9967934 99.50098603 91.45758791 90.2551037 65.99239835 88.18737881 96.53994725 134.7284733 53.76105886 72.19564716 67.84791526 48.92596261 72.44747798 101.0941989 71.43545157 93.450792 108.47574 117.2980556 78.50204407 71.44000484 65.74834263 82.20356026 FFA(20:3n3,6) 162.3626835 121.8808715 164.1800531 159.7759018 174.1756811 171.2118427 151.7171382 158.034475 114.2550316 273.7641257 157.9174627 149.0225437 136.7222604 164.5570149 148.4398837 147.2918687 105.0310934 149.2037898 154.2401745 170.2438831 174.4899575 214.7507927 150.3730169 139.5711058 157.6965192 146.7596428 177.4071433 137.8274562 165.7227829 153.0199766 170.9609393 115.6006098 178.7489273 169.5164763 112.7927067 208.113999 211.0732159 131.6807414 212.2536507 159.1029985 156.2616486 147.8494707 152.4832248 161.4638283 227.1808073 123.757427 150.6358513 147.1004288 220.7963378 156.0254627 137.3308429 184.9417979 141.5109908 156.2870537 149.6918114 124.1723605 151.9313295 120.8012262 157.4924152 156.6556268 156.6819085 150.2871517 104.6038899 162.7572276 215.8333681 149.1418133 147.1776604 149.3478719 140.8674799 150.1522309 187.1992799 137.7092467 148.6430417 217.5575757 176.7419868 163.0476297 151.7827697 152.0338929 128.5370946 139.3618671 161.9653716 162.5327062 203.1942202 139.1099446 145.8937043 156.1197726 195.6308923 138.5370597 136.9314664 155.1097002 152.8970376 212.553002 145.4462113 136.4900312 137.5592828 197.7392917 FFA(20:2) 55.54330941 56.20981934 56.15594095 56.70569096 56.0239871 56.56601923 57.75742126 58.06338275 53.48340252 217.325858 56.84843581 60.26118223 60.52242854 55.63618581 61.42069321 60.00284338 55.56492943 61.4504537 58.3412296 57.46982858 57.86110473 55.72982145 56.98265423 57.84787549 59.20068178 55.94249094 57.30654699 63.99658195 59.47786254 55.38616182 55.23608799 58.39062939 54.39209714 54.48543584 57.04184586 55.77087749 56.19429444 58.74352877 56.33682094 58.77750727 60.65218135 54.37536992 55.42346097 54.68115449 54.4909235 55.75323469 55.3279829 55.42648553 56.67858965 54.40526726 55.99815461 57.01266073 57.33032851 55.72734066 56.20089608 54.92074535 55.98915247 57.09303822 56.5413597 56.86554163 61.17902613 56.38936326 58.48756147 56.67093306 55.3827791 54.3390588 55.21591323 78.60521964 56.60213892 56.66072118 54.93755657 57.20420093 60.10077721 57.1753277 55.2828672 57.44326903 56.01427257 55.92725892 54.52178612 55.63563999 55.76221257 59.0246526 55.57057494 58.30020056 56.06479996 55.64724104 53.82061173 62.78057164 59.59065526 55.24649971 54.92861284 57.42360431 54.99416139 55.28972158 54.91812642 54.15580063 FFA(20:0)-isomer 38.91505954 33.10954151 33.0345023 36.13488617 23.93999787 39.79681224 45.18662598 45.92609804 26.41142093 89.19749412 39.37162176 20.84104746 62.50082427 38.06282673 48.85709172 52.36230979 49.94835103 93.54778181 43.38377932 46.23398844 43.36980103 42.0619696 54.24733533 52.89984499 69.43990589 19.2994196 69.49111944 95.60556897 38.22370432 106.311128 31.15659946 39.58643424 45.50590029 78.59848568 38.31342214 33.38216726 57.02987408 40.43710438 31.5738467 33.45113738 44.2059305 57.42047229 38.48412499 50.3336371 31.96234952 104.7585637 14.87999158 33.91335684 73.3039176 56.25026702 30.26159607 42.56733116 118.1378434 37.59210722 34.34828235 18.9332115 39.23954767 45.69506567 34.5656571 36.39936472 44.27745498 35.56569763 57.21704095 55.60030114 27.3564657 32.79236128 60.00543388 65.52484603 75.37296888 75.48471383 31.53672295 52.29933352 43.03623647 56.28629856 53.86729666 70.24959053 71.00888091 46.3524409 30.80112871 62.71773529 63.73721471 44.74350824 38.35870559 44.90292713 22.86268189 47.402561 21.3100444 37.50967319 70.5602224 35.38382261 60.1252976 63.60800384 62.89708034 48.57307698 38.53852636 40.82754807 FFA(19:1n9) 16.4952698 15.89930242 15.51165206 16.37379363 15.83905602 16.56820576 17.1482321 19.95697837 16.70297081 31.82037831 15.93394424 16.85460263 18.44392959 16.11717807 16.84021006 17.51541567 15.729562 17.05679213 16.07757029 17.18365304 15.96635336 15.66520556 16.50728348 17.60051013 15.80737227 16.4265713 17.50389331 20.0699986 20.46236489 17.62787989 14.96426344 17.79702834 15.12674497 16.98607317 19.86802357 17.27341813 16.87424586 17.17486088 17.11911973 18.59049446 21.06147498 27.91442579 16.39715489 15.87274754 15.10690669 16.1935137 16.29756076 16.30420974 20.08712321 15.80069656 15.859904 17.62037586 20.24234898 15.56657637 15.08011396 14.56931221 18.44064291 16.68024552 16.48212478 16.71529481 17.85997112 17.42681977 19.48789563 17.14542825 15.99320123 15.51239628 16.47266037 24.05910295 17.10297762 14.36251335 15.12440377 20.13976701 17.08411317 18.18686558 17.31046911 18.16399634 17.96411377 19.05409241 18.33408202 18.67651618 18.94788596 18.25066677 15.4455847 17.07651255 18.03401317 16.94977329 15.85380283 17.8297402 27.57084833 18.15521273 18.15773013 14.27026908 15.5532481 15.66634937 15.92184792 15.60794394 FFA(19:1)-isomer 16.52772914 16.17958452 15.14335136 16.46572738 16.63136218 16.4036819 16.59994694 21.04309976 17.77604383 31.94088069 15.66046853 16.9225923 18.24888139 16.00021735 16.77855292 17.57733367 15.46635172 17.06051607 16.29078728 17.04692941 15.51369123 16.03657639 16.39526281 18.07474084 15.7425822 16.95901115 17.29645963 20.03649383 20.68551384 17.13535933 15.31451203 17.75900382 15.38222151 16.56325668 20.27805056 17.76075001 17.49495621 17.47537755 16.84928129 18.30838739 21.62392199 26.6156362 16.76666386 15.94056282 15.4524231 16.61069019 15.42725849 15.93298712 20.2192922 16.27018988 16.19406962 17.96222631 27.96693994 15.55360257 14.51617646 14.72308632 18.3685541 16.80264005 16.5182359 16.90969776 17.89805213 16.45207411 18.30638281 16.52340633 16.44624558 15.5174673 16.3988389 23.85024052 16.52709131 15.75906565 15.65611335 19.83686867 17.05893398 17.56029777 17.62948106 18.02092772 17.70706879 18.57366089 16.99719217 17.81936467 19.30667985 18.36960999 16.02331247 16.88910338 18.13357257 17.21894891 15.07509426 18.12951449 27.92487379 17.93344503 18.48028773 15.04611882 15.78205152 15.72023144 15.96298439 15.5334485 FFA(18:4) 4.775906854 6.374793717 8.217270678 5.63632191 7.367913706 7.808734589 11.9521799 6.323751513 7.44579727 5.7884764 6.36845138 7.079532735 13.48989962 7.406118474 9.040836408 6.031746379 5.5625704 9.456947946 5.374729802 6.980811837 8.143254629 6.453130491 5.304768932 5.536162576 5.207743902 4.810426021 11.54575349 10.98606451 7.869095569 8.015021068 6.142575531 7.237775023 5.289431277 8.063881532 8.39317629 5.918416851 6.233938109 5.797099693 8.675410209 7.917616627 8.524441331 10.26290329 5.889650475 6.107079567 6.01682922 7.017432521 3.537776399 5.10289126 9.275447512 6.279816469 6.592745191 7.899140618 9.57576145 4.173964649 5.109526538 2.900266729 7.291914624 4.045044204 6.195088588 4.80636307 5.280989273 7.529592948 7.797944436 8.046684967 7.95525209 8.596697051 8.156950981 4.920803345 5.434024565 6.403455296 4.433307408 8.359346437 4.245994105 7.716286552 4.634530423 9.812032792 7.049354986 5.96739958 6.637952967 8.633587627 6.520344915 5.892686972 7.621709662 6.442848469 8.767815152 9.002090083 3.648105665 3.644669607 6.629417384 7.17576957 3.821400825 3.433130354 6.488422676 5.168176827 4.819186995 7.773238559 FFA(18:2n7) 120.4258875 94.41342511 83.34225706 189.1497409 167.4755639 160.8388781 157.4229728 134.0099261 82.31292526 609.1450317 79.67229331 218.1606645 195.3593602 105.8785993 103.1230294 104.2804606 109.1727534 108.212948 103.9732238 115.5607367 109.1810599 122.6965789 144.2092039 184.3302835 90.20559843 123.2200732 130.3440857 377.3447907 192.2972574 115.1077449 93.72878746 153.4918942 74.17238329 117.1965754 162.6664183 99.15878283 124.69711 189.8001233 138.5184432 266.6296448 137.5357573 93.96681928 104.4408166 109.0061764 96.30587381 134.9609024 91.25484455 99.22646023 159.9179095 111.810246 162.1810605 174.8198331 116.055534 113.0294006 137.4317352 93.32173551 84.43131691 98.04187474 103.8111252 92.19323405 101.8769437 155.0034283 169.0573869 161.965564 88.78084163 89.567184 155.6544985 144.2392334 102.5429925 108.1222303 86.79822013 160.7150867 127.4515699 203.8078646 84.12867059 102.1423284 109.3464969 95.36443914 95.48252049 83.40265892 92.33879529 123.5927893 94.04226924 84.6901146 105.4993136 123.3455969 66.13420602 194.1021543 204.7464385 90.86549875 85.43883129 77.9629414 80.26581078 81.41577008 78.99056339 80.20149829 FFA(18:2n6) 291.2048521 227.9901826 212.116253 434.5544606 386.5437948 374.4880443 356.9444178 312.608832 213.8548724 1498.677869 210.3954035 497.3788862 457.4926054 253.7269514 246.1418024 246.5712645 260.1994438 259.2060799 253.285329 271.2968392 264.9436992 292.2528296 336.6296922 427.5949803 222.9034519 284.956876 313.2413503 887.3507351 446.0452225 269.0473977 232.795526 356.2219965 196.8707375 276.631325 372.7395232 240.5390909 300.9004685 442.2642659 318.8999324 619.6742845 320.545737 237.3749138 249.7571752 261.1796802 232.512452 327.5321809 230.1846405 242.0706733 372.0849919 267.8466577 370.4760692 395.3567301 281.041822 269.7097203 321.4512855 232.1837102 219.9313169 243.9559335 249.1754328 228.6514662 244.7014051 357.9158004 382.9293359 373.6736002 221.3449451 223.7077577 369.2579655 334.1653375 251.731125 258.8715548 215.6831114 378.2813029 297.0911747 476.3438745 213.4473498 247.6299689 266.8109635 234.1083098 239.0761648 216.3219334 227.9268465 289.0325505 228.4462672 213.0476296 257.7070936 287.6722228 180.4509483 450.8108626 470.1681159 229.889023 215.4408374 203.3074026 204.8413183 203.9697147 205.5779808 203.5508181 FFA(18:1n9) 295.7276956 199.0399709 164.8949153 354.4287317 250.1714199 392.4029556 373.0939695 323.3965337 150.5679379 2948.602224 172.4117225 555.9266152 470.8120117 243.014964 1084.422147 310.5772226 240.514756 242.9983176 236.8734014 260.4551553 173.7717606 275.8755329 329.4409289 440.3718272 236.2236992 348.9487424 274.3790425 1015.166141 697.8987766 214.9044458 182.0479023 629.3514494 165.2556202 223.9019014 385.7731244 223.9776769 233.142665 373.32199 263.0594179 505.9710192 465.1165331 194.0241988 213.1861862 229.2816187 184.8454118 275.2842885 192.45521 280.854977 384.503946 187.8180008 251.6538805 343.4004537 600.6652985 254.174283 237.6028875 179.0395043 290.9588631 208.8598421 217.0931414 223.7208806 283.1852395 285.8298819 348.291678 297.4038546 173.0920249 181.6025762 257.1822129 531.2016201 242.5680529 230.5163095 145.427685 332.5057644 321.9062197 439.0729695 218.405914 220.3082679 226.0219502 237.6355089 197.0429856 184.9825657 250.4816618 277.6401357 188.5217222 186.9169913 227.2870878 241.4021157 110.3404785 615.2517669 811.5713442 206.8242551 151.6331376 148.2203012 133.8881602 152.3235228 156.4114398 142.3982641 FFA(18:1n7) 108.8702492 61.67449758 45.79786667 129.9675632 85.631972 145.6734725 143.4328512 123.8748567 37.59829175 1178.884538 42.51325532 221.0902624 183.8619413 86.28284218 449.9786204 107.077419 84.07364692 88.73386362 77.66817976 87.88160196 43.45159395 98.55979878 120.8913524 169.3349437 74.10074756 135.3920881 96.72616048 405.6152878 281.5334011 78.13094643 60.23263504 243.0670021 49.31199833 76.52627792 157.576155 69.19942368 82.06441688 144.5379366 86.63895083 201.5476548 188.0417225 59.73528862 72.05847709 77.70995547 54.42195423 104.7147006 51.71349745 101.1791616 153.3479466 48.10580449 85.51265642 133.8496276 240.8171392 76.59516299 78.81704846 54.74098109 110.1655798 67.76167325 61.20508156 68.70596856 96.44895741 97.38873883 126.0435202 111.5713316 55.48729562 51.031376 89.49195374 204.14295 83.30303286 79.51296331 33.89018475 127.0440278 113.3087468 162.5968591 76.89596132 65.2075322 71.59662813 73.39907374 58.68100826 56.83864425 83.69421005 98.25040358 53.79725742 62.89310426 73.47661107 80.80743131 20.03726985 243.9743824 333.3483847 64.22381141 42.92719573 45.99161374 30.93851959 36.1211584 37.14042335 29.23745575 FFA(18:0)-2-OH 175.709455 172.1776101 174.0308588 175.6679027 175.1140367 174.4133897 180.993988 179.3615859 178.8473693 180.457975 175.4998103 181.6029909 188.614941 187.2457228 171.3880594 175.3071659 159.9825502 187.4972826 177.7122505 180.5592584 175.1791613 172.8896438 182.9196923 183.3985242 189.4321924 168.6584391 187.5050551 207.7836372 178.6481026 186.9983025 172.4739114 173.9733312 186.1645063 189.9932794 188.8158739 174.1942717 187.2155794 174.8806 178.6168592 194.0716863 175.9986534 185.1169038 176.8821907 179.7652638 176.3375669 190.1667026 175.7569344 177.2868103 192.8321796 175.4746663 169.1872279 180.1431686 186.8784115 174.2857886 171.007077 155.1159194 178.0177748 175.0676249 173.7423654 180.9840057 184.6516266 174.6150157 175.6926372 188.4668325 174.9444305 170.2284191 187.9351852 179.8048577 182.3386123 183.2184514 171.1042417 1042.103636 171.2200568 180.5006659 189.1582935 188.9950566 192.0039674 186.280173 178.8269816 191.924488 185.0992709 181.1841081 179.6480137 170.2596654 175.7737542 169.8784922 166.9090113 168.6591838 178.8203671 177.5207559 190.9023391 182.6539533 180.1961492 174.5296724 172.4152337 170.5317474 FFA(12:0-DC) 14.14809216 0.405904327 29.63498866 2.3201971 3.657232049 9.969062991 1.081891168 1313.455451 3.055640455 11.8791092 15.03417064 2.3201971 3.847692156 5.893886114 1.568815516 0.574053511 27.53443776 18.89356059 2.3201971 2.3201971 1.38866569 4.585558964 2.260993194 0.905062722 2.050707534 2.3201971 2.543248716 2.050707534 2.070261932 33.47925736 63.36849837 33.47925736 33.47925736 17.44622891 11.52432345 44.40304589 93.3181154 1.523658797 47.47294942 2.701069165 5.272656121 4.074022335 16.59510897 2.809968626 29.51650813 8.872603423 15.2471277 24.05433533 12.38434193 48.79714928 3.912912143 26.14319169 26.14319169 35.79491347 33.47925736 9.192128365 1.557125654 36.14815503 16.10720387 197.922159 28.29224892 55.29910248 13.07492699 3.348727597 5.63872852 36.73010207 16.10720387 114.3650005 191.1368463 1.001538795 32.21287274 18.86391034 64.59701508 0.162663038 3.124957927 9.834405141 19.29842637 7.120474556 0.21914334 16.10720387 5.009869662 6.621311242 13.54327053 0.182356723 26.41672693 240.1164059 28.53702479 0.563829554 2.056896205 20.36261044 28.70727564 35.44936614 35.30995612 36.49181422 35.54060847 36.7534472 FFA(10:1n8) 113.9897659 90.52438844 71.54907284 117.4389367 43.82148181 105.0363082 678.4643893 98.29378506 81.38860143 222.5691319 186.8207634 121.5433727 325.7917082 167.2464275 20.40972524 400.9040394 117.9126896 51.59879607 390.7304413 192.5888543 467.6440131 366.346149 67.70352197 340.0994017 424.099989 155.7622491 272.7738741 197.9572298 139.8930127 82.95366657 106.2291403 27.37250145 187.9089665 144.7215848 37.27681304 65.52787618 126.7940304 327.8818144 54.38891846 127.5236156 109.07131 241.8366008 157.3949908 123.3810634 120.0635649 47.0929358 415.9348474 74.13747939 41.97778889 268.9656531 339.1717147 255.8738368 261.8345166 49.14824191 16.45727039 69.52746009 49.17411947 223.6873354 72.84548496 137.9180609 225.5785441 147.7706847 37.73902287 205.2283543 69.72563013 185.1401896 103.0523464 144.9815581 21.50172935 446.1910253 28.68616525 185.3663798 452.3764379 196.1949406 516.6400665 65.59845324 111.83496 164.1862191 337.2223666 173.6424079 33.41202982 190.3268614 300.9809747 34.23122854 59.10929696 207.1318539 27.29114841 138.0670472 149.7179588 87.99480801 52.60428869 166.4858261 177.758615 172.2346055 182.9349946 185.515643 FFA(22:6n3) 61.25561786 56.89632472 68.1969238 67.0181361 57.92138056 79.38670918 64.19592991 58.89733429 58.57286224 102.0541698 74.26911531 69.68186853 58.95884136 58.49115982 58.92353363 77.63611772 62.94129828 62.6537376 72.32224282 68.50320911 69.70036274 56.93796317 60.43778001 58.69969647 64.83781596 59.19933582 82.53872849 102.9414884 62.06176291 58.60047725 58.41030799 74.77611184 58.20314819 57.51005377 59.33800221 57.66107645 58.43900542 57.05535494 57.74119726 57.24266158 57.40505914 58.60768806 56.98656476 58.18414982 58.10460523 60.88445027 57.83203836 58.4517782 57.42379488 57.70333905 57.02672715 58.0922367 57.27101595 57.16178559 58.10465262 57.76063441 61.6241324 58.28053145 59.09582236 57.96194061 57.79044956 57.46554024 58.85226709 57.73805526 60.10202853 57.73805526 60.49536143 58.57150568 58.24757987 58.20714488 58.68828506 57.3743713 57.06208994 60.4310942 58.31312765 57.57984173 57.6926294 58.02479792 57.6106029 58.74770762 58.43175918 59.14990118 57.55502862 57.35006449 57.03903233 58.80394145 57.59670101 68.45940399 59.1792703 57.3683591 58.63450554 57.26086209 57.51872068 59.15916843 58.80316412 60.08454085 FFA(22:5n6) 36.90840545 36.92012696 37.08495481 37.13044621 36.93946614 37.0196668 37.02693122 36.92812903 37.08848624 38.48657756 37.06287521 37.29709662 37.66444012 37.20826341 36.97255096 37.11463684 36.86124357 37.65952541 37.02994734 37.00347366 37.15393283 36.8585848 36.95164246 36.95585229 38.9190658 36.8504662 37.35171098 37.88272556 37.01469661 37.01177404 36.84927497 37.30180982 37.42630627 37.12931115 37.48106773 36.87129393 37.05846074 36.9002306 36.88923606 36.97705577 36.99721365 37.0150109 36.88786336 36.92321417 36.8530777 37.90889213 36.92401039 36.95582935 37.06478724 36.86343523 36.83341514 36.92482498 37.01992517 36.86474076 36.94191295 36.87835986 37.53439627 36.93544512 36.85731115 36.84823662 36.95411912 36.85309242 36.94662805 36.97209055 36.85049067 36.94360556 36.88618573 36.99515901 37.60590242 38.04656128 36.82299784 36.94141164 36.88832532 36.87870511 36.9187332 37.3050242 36.95990441 36.88617948 36.85335484 36.86964841 37.1431482 36.84708578 36.87085597 36.82540205 36.85404601 36.87932828 36.9275668 37.83837799 36.89986331 36.87947107 37.16915606 39.74934063 36.96853046 36.84309857 36.83983661 36.89462578 FFA(22:5n3) 3.693276899 3.693373467 3.700244867 3.700909046 3.692535116 3.708550117 3.709034389 3.707618661 3.710498268 3.865822556 3.710373153 3.732349875 3.77286494 3.740956162 3.699722463 3.712781442 3.694727009 3.784573455 3.700126006 3.701138355 3.716742618 3.690840085 3.71974788 3.698833084 3.879420019 3.690384625 3.742612336 3.78429177 3.699409179 3.706344089 3.689307065 3.731317804 3.736767453 3.709697775 3.738687393 3.698012787 3.716441653 3.692450611 3.69311576 3.705600939 3.697517162 3.713541634 3.693528452 3.698418142 3.705705905 3.800611636 3.696916493 3.692941183 3.714966996 3.695781513 3.701274308 3.693072437 3.694755698 3.69732122 3.702123763 3.691780844 3.767056396 3.694311309 3.694182347 3.699257696 3.695832688 3.69501191 3.692705383 3.719628309 3.693408519 3.6916807 3.71104754 3.708664709 3.766479287 3.810011919 3.68957767 3.702976028 3.697961 3.691593014 3.696507692 3.739429815 3.704925288 3.696078987 3.693160071 3.698075154 3.721945694 3.697572211 3.692053187 3.691656941 3.694727389 3.696465553 3.68977559 3.791000429 3.694063448 3.695554153 3.722937229 3.956962174 3.706403561 3.699031559 3.693176443 3.692376634 FFA(22:4n6) 54.63937844 54.0427523 54.30402912 54.23443002 54.20015362 54.11287743 54.73578294 53.94937674 53.93289579 133.7157341 53.93752777 56.34542065 55.318543 54.26535217 55.15974281 55.41349071 54.57756618 62.14230166 54.94618444 54.24422734 54.63937844 53.80435906 55.57371691 54.40312552 58.42443097 53.75499163 55.09400333 55.98803183 53.95186597 54.06093315 54.21941379 55.25650727 53.96408907 54.53064459 54.86994978 53.97033023 53.74554231 55.20637313 53.83642465 54.94226218 55.15415043 53.77300344 54.18972044 53.71570797 53.76726802 55.92648563 54.03316993 54.09978402 54.21010678 53.97646533 54.00738584 54.23327466 54.43330407 54.24549939 54.29157562 54.36639477 54.14513932 54.2288247 53.67579502 54.16413675 54.86224057 54.41128675 53.80182463 53.75807236 54.00873902 53.84512252 54.12891004 60.66322672 56.17030363 56.49497336 54.04487518 53.82950835 54.31403046 54.04705538 53.80548076 54.6367654 53.8180142 53.72711067 54.17230181 53.98610204 54.69083594 54.64059991 53.79860223 54.78762112 54.11499731 54.13550429 53.8278932 63.73740206 54.4231803 54.237294 53.93577458 57.08119451 54.46503288 53.7753252 54.53975154 53.71496812 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Class TCDCA-3S Bile Acids T-beta-MCA Bile Acids T-alpha-MCA Bile Acids Phytanic acid Bile Acids omega-MCA Bile Acids NorCA Bile Acids UCA Bile Acids LCA-3S Bile Acids Iso-DCA Bile Acids HDCA Bile Acids HCA Bile Acids GLCA-3S Bile Acids GDCA-3S Bile Acids GDCA Bile Acids GCDCA-3S Bile Acids GCA-3S Bile Acids GCA Bile Acids DCA-3S Bile Acids DCA Bile Acids CDCA-3S Bile Acids CDCA Bile Acids CA Bile Acids alpha-MCA Bile Acids TLCA-3S Bile Acids 7-oxoDCA Bile Acids 3-OxoDCA Bile Acids 3epi-DCA Bile Acids 12-oxoCDCA Bile Acids TDCA-3S Bile Acids FFA(8:0)-3-OH Free Fatty Acids FFA(22:3n3) Free Fatty Acids FFA(22:3)-isomer_1 Free Fatty Acids FFA(22:3)-isomer_2 Free Fatty Acids FFA(22:2) Free Fatty Acids FFA(22:1n9) Free Fatty Acids FFA(20:4n6) Free Fatty Acids FFA(20:3n3,6) Free Fatty Acids FFA(20:2) Free Fatty Acids FFA(20:0)-isomer Free Fatty Acids FFA(19:1n9) Free Fatty Acids FFA(19:1)-isomer Free Fatty Acids FFA(18:4) Free Fatty Acids FFA(18:2n7) Free Fatty Acids FFA(18:2n6) Free Fatty Acids FFA(18:1n9) Free Fatty Acids FFA(18:1n7) Free Fatty Acids FFA(18:0)-2-OH Free Fatty Acids FFA(12:0-DC) Free Fatty Acids FFA(10:1n8) Free Fatty Acids FFA(22:6n3) Free Fatty Acids FFA(22:5n6) Free Fatty Acids FFA(22:5n3) Free Fatty Acids FFA(22:4n6) Free Fatty Acids METABOLITES_END #END