#METABOLOMICS WORKBENCH zys1986062186_20250809_031746 DATATRACK_ID:6262 STUDY_ID:ST004187 ANALYSIS_ID:AN006954 PROJECT_ID:PR002641 VERSION 1 CREATED_ON September 15, 2025, 11:46 pm #PROJECT PR:PROJECT_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and PR:PROJECT_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: An Integrated Study PR:PROJECT_TITLE Using Non-targeted and Targeted Metabolomics PR:PROJECT_TYPE Observational study PR:PROJECT_SUMMARY In order to explore the metabolic differences between the two major traditional PR:PROJECT_SUMMARY Chinese medicine disorders related to gallstones, namely "Liver Qi Stagnation" PR:PROJECT_SUMMARY (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a PR:PROJECT_SUMMARY comprehensive metabolomics approach on serum and urine. Our aim was to identify PR:PROJECT_SUMMARY objective biomarkers in the serum and urine to achieve the differentiation of PR:PROJECT_SUMMARY the disorders and to elucidate the underlying biological basis. PR:INSTITUTE The First Affiliated Hospital of Dalian Medical University PR:LABORATORY Laboratory of Integrative Medicine PR:LAST_NAME yunshu PR:FIRST_NAME Ma PR:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, PR:ADDRESS Xigang District, Dalian City, Liaoning Province, 116000, China PR:EMAIL zys1986062186@163.com PR:PHONE +86-411-93635863 #STUDY ST:STUDY_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and ST:STUDY_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: Blood targeted ST:STUDY_TYPE Observational study ST:STUDY_SUMMARY This study employed three targeted metabolomics methods on the blood of patients ST:STUDY_SUMMARY with gallstones of different traditional Chinese medicine syndromes. A total of ST:STUDY_SUMMARY 210 metabolites were detected. ST:INSTITUTE The First Affiliated Hospital of Dalian Medical University ST:LABORATORY Laboratory of Integrative Medicine ST:LAST_NAME Zhang ST:FIRST_NAME Yunshu ST:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province ST:EMAIL zys1986062186@163.com ST:PHONE +86-411-83635863 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 20-74 SU:GENDER Male and female SU:HUMAN_TRIAL_TYPE No-intervention SU:HUMAN_LIFESTYLE_FACTORS N/A SU:HUMAN_MEDICATIONS No-medication SU:HUMAN_PRESCRIPTION_OTC No-prescription SU:HUMAN_SMOKING_STATUS N/A SU:HUMAN_ALCOHOL_DRUG_USE N/A SU:HUMAN_NUTRITION Gneral nutrition #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS SRX1 SRX1 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX1(2).mzML SUBJECT_SAMPLE_FACTORS SRX3 SRX3 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX3(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX3(2).mzML SUBJECT_SAMPLE_FACTORS SRX4 SRX4 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX4(2).mzML SUBJECT_SAMPLE_FACTORS SRX6 SRX6 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX6(2).mzML SUBJECT_SAMPLE_FACTORS SRX8 SRX8 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX8(2).mzML SUBJECT_SAMPLE_FACTORS SRX9 SRX9 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX9(2).mzML SUBJECT_SAMPLE_FACTORS SRX11 SRX11 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML SUBJECT_SAMPLE_FACTORS SRX12 SRX12 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML SUBJECT_SAMPLE_FACTORS SRX15 SRX15 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX15(2).mzML SUBJECT_SAMPLE_FACTORS SRX16 SRX16 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX16(2).mzML SUBJECT_SAMPLE_FACTORS SRX17 SRX17 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX17(2).mzML SUBJECT_SAMPLE_FACTORS SRX18 SRX18 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX18(2).mzML SUBJECT_SAMPLE_FACTORS SRX20 SRX20 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX20(2).mzML SUBJECT_SAMPLE_FACTORS SRX21 SRX21 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX21.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX21(2).mzML SUBJECT_SAMPLE_FACTORS SRX22 SRX22 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX22(2).mzML SUBJECT_SAMPLE_FACTORS SRX24 SRX24 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX24.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX24(2).mzML SUBJECT_SAMPLE_FACTORS SRX25 SRX25 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX25.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX25(2).mzML SUBJECT_SAMPLE_FACTORS SRX27 SRX27 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX27(2).mzML SUBJECT_SAMPLE_FACTORS SRX28 SRX28 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX28(2).mzML SUBJECT_SAMPLE_FACTORS SRX29 SRX29 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX29.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX29(2).mzML SUBJECT_SAMPLE_FACTORS SRX30 SRX30 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX30.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX30.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX30(2).mzML SUBJECT_SAMPLE_FACTORS SRX31 SRX31 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX31.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX31(2).mzML SUBJECT_SAMPLE_FACTORS SRX32 SRX32 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX32(2).mzML SUBJECT_SAMPLE_FACTORS SRX33 SRX33 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX33(2).mzML SUBJECT_SAMPLE_FACTORS SRX34 SRX34 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX34(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX34(2).mzML SUBJECT_SAMPLE_FACTORS SRX36 SRX36 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX36.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX36.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX36(2).mzML SUBJECT_SAMPLE_FACTORS SRX37 SRX37 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX37.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX37(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX37(2).mzML SUBJECT_SAMPLE_FACTORS SRX38 SRX38 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX38.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX38.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX38(2).mzML SUBJECT_SAMPLE_FACTORS QZX1 QZX1 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX1.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX1.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX1(2).mzML SUBJECT_SAMPLE_FACTORS QZX2 QZX2 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX2.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX2.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX2(2).mzML SUBJECT_SAMPLE_FACTORS QZX3 QZX3 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX3.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX3.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX3(2).mzML SUBJECT_SAMPLE_FACTORS QZX4 QZX4 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX4.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX4.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX4(2).mzML SUBJECT_SAMPLE_FACTORS QZX5 QZX5 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX5.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX5.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX5(2).mzML SUBJECT_SAMPLE_FACTORS QZX6 QZX6 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX6.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX6.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX6(2).mzML SUBJECT_SAMPLE_FACTORS QZX8 QZX8 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX8.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX8.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX8(2).mzML SUBJECT_SAMPLE_FACTORS QZX10 QZX10 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX10.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX10.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX10(2).mzML SUBJECT_SAMPLE_FACTORS QZX11 QZX11 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX11.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX11.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX11(2).mzML SUBJECT_SAMPLE_FACTORS QZX12 QZX12 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX12.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX12.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX12(2).mzML SUBJECT_SAMPLE_FACTORS QZX13 QZX13 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX13.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX13(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX13(2).mzML SUBJECT_SAMPLE_FACTORS QZX14 QZX14 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX14.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX14.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX14(2).mzML SUBJECT_SAMPLE_FACTORS QZX15 QZX15 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX15.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX15.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX15(2).mzML SUBJECT_SAMPLE_FACTORS QZX16 QZX16 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX16.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX16.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX16(2).mzML SUBJECT_SAMPLE_FACTORS QZX17 QZX17 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX17.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX17.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX17(2).mzML SUBJECT_SAMPLE_FACTORS QZX18 QZX18 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX18.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX18.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX18(2).mzML SUBJECT_SAMPLE_FACTORS QZX19 QZX19 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX19.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX19.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX19(2).mzML SUBJECT_SAMPLE_FACTORS QZX20 QZX20 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX20.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX20.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX20(2).mzML SUBJECT_SAMPLE_FACTORS QZX21 QZX21 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX21.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX21.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX21(2).mzML SUBJECT_SAMPLE_FACTORS QZX22 QZX22 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX22.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX22.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX22(2).mzML SUBJECT_SAMPLE_FACTORS QZX23 QZX23 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX23.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX23(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX23(2).mzML SUBJECT_SAMPLE_FACTORS QZX24 QZX24 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX24.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX24.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX24(2).mzML SUBJECT_SAMPLE_FACTORS QZX25 QZX25 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX25.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX25.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX25(2).mzML SUBJECT_SAMPLE_FACTORS QZX26 QZX26 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX26.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX26.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX26(2).mzML SUBJECT_SAMPLE_FACTORS QZX27 QZX27 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX27.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX27(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX27(2).mzML SUBJECT_SAMPLE_FACTORS QZX28 QZX28 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX28.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX28(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX28(2).mzML SUBJECT_SAMPLE_FACTORS QZX29 QZX29 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX29.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX29.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX29(2).mzML SUBJECT_SAMPLE_FACTORS QZX30 QZX30 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX30.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX30.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX30(2).mzML SUBJECT_SAMPLE_FACTORS QZX31 QZX31 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX31.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX31.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX31(2).mzML SUBJECT_SAMPLE_FACTORS QZX33 QZX33 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX33.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX33.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX33(2).mzML SUBJECT_SAMPLE_FACTORS DZX1 DZX1 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX1.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX1(2).mzML SUBJECT_SAMPLE_FACTORS DZX2 DZX2 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX2(2).mzML SUBJECT_SAMPLE_FACTORS DZX3 DZX3 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX3(2).mzML SUBJECT_SAMPLE_FACTORS DZX4 DZX4 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX4(2).mzML SUBJECT_SAMPLE_FACTORS DZX5 DZX5 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX5(2).mzML SUBJECT_SAMPLE_FACTORS DZX6 DZX6 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX6(2).mzML SUBJECT_SAMPLE_FACTORS DZX7 DZX7 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX7.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX7.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX7(2).mzML SUBJECT_SAMPLE_FACTORS DZX8 DZX8 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX8(2).mzML SUBJECT_SAMPLE_FACTORS DZX9 DZX9 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX9(2).mzML SUBJECT_SAMPLE_FACTORS DZX10 DZX10 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX10.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX10.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX10(2).mzML SUBJECT_SAMPLE_FACTORS DZX11 DZX11 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX11.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX11.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX11(2).mzML SUBJECT_SAMPLE_FACTORS DZX12 DZX12 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX12(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX12(2).mzML SUBJECT_SAMPLE_FACTORS DZX13 DZX13 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX13.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX13.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX13(2).mzML SUBJECT_SAMPLE_FACTORS DZX15 DZX15 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX15(2).mzML SUBJECT_SAMPLE_FACTORS DZX16 DZX16 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX16(2).mzML SUBJECT_SAMPLE_FACTORS DZX17 DZX17 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX17(2).mzML SUBJECT_SAMPLE_FACTORS DZX18 DZX18 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX18(2).mzML SUBJECT_SAMPLE_FACTORS DZX19 DZX19 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX19.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX19.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX19(2).mzML SUBJECT_SAMPLE_FACTORS DZX20 DZX20 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX20(2).mzML SUBJECT_SAMPLE_FACTORS DZX21 DZX21 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX21(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX21(2).mzML SUBJECT_SAMPLE_FACTORS DZX22 DZX22 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX22(2).mzML SUBJECT_SAMPLE_FACTORS DZX23 DZX23 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX23.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX23.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX23(2).mzML SUBJECT_SAMPLE_FACTORS DZX24 DZX24 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX24(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX24(2).mzML SUBJECT_SAMPLE_FACTORS DZX25 DZX25 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX25(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX25(2).mzML SUBJECT_SAMPLE_FACTORS DZX26 DZX26 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX26.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX26.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX26(2).mzML SUBJECT_SAMPLE_FACTORS DZX27 DZX27 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX27(2).mzML SUBJECT_SAMPLE_FACTORS DZX28 DZX28 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX28(2).mzML SUBJECT_SAMPLE_FACTORS DZX29 DZX29 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX29(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX29(2).mzML SUBJECT_SAMPLE_FACTORS DZX31 DZX31 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX31(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX31(2).mzML SUBJECT_SAMPLE_FACTORS DZX32 DZX32 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX32(2).mzML SUBJECT_SAMPLE_FACTORS DZX33 DZX33 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX33(2).mzML SUBJECT_SAMPLE_FACTORS DZX34 DZX34 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX34.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX34(2).mzML SUBJECT_SAMPLE_FACTORS DZX35 DZX35 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX35.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX35.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX35(2).mzML SUBJECT_SAMPLE_FACTORS QC1 QC1 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-1(2).mzML SUBJECT_SAMPLE_FACTORS QC2 QC2 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-2(2).mzML SUBJECT_SAMPLE_FACTORS QC3 QC3 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-3(2).mzML SUBJECT_SAMPLE_FACTORS QC4 QC4 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-4(2).mzML SUBJECT_SAMPLE_FACTORS QC5 QC5 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-5(2).mzML #COLLECTION CO:COLLECTION_SUMMARY In this study, 91 participants were recruited, comprising 33 healthy controls CO:COLLECTION_SUMMARY (HC), 30 cholelithiasis patients with LQS syndrome, and 28 with LGDH syndrome. CO:COLLECTION_SUMMARY Serum and urine samples were analyzed using a two-pronged strategy. CO:SAMPLE_TYPE Blood (serum) CO:COLLECTION_METHOD Fasting blood samples were collected in the additive-free sterile glass and CO:COLLECTION_METHOD stand at room temprature for 1h. Then, serum samples were obtained by CO:COLLECTION_METHOD centrifugation at 3500rpm under 4 ℃ for 15min and dispensed into ep tubes, CO:COLLECTION_METHOD storing at -80 ℃ until analysis. CO:COLLECTION_LOCATION The First Affiliated Hospital of Dalian Medical University CO:COLLECTION_FREQUENCY Once CO:COLLECTION_DURATION July 2022 to November 2022 CO:VOLUMEORAMOUNT_COLLECTED 1ml CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment was involved in this study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared by three seperate protocols. Among them, the first one was SP:SAMPLEPREP_SUMMARY for amine acids and nucleosides, the second one was for bile acids and fatty SP:SAMPLEPREP_SUMMARY acids, the third was for bacteria-derived metabolites, Details are shown in the SP:SAMPLEPREP_SUMMARY uploaded file. SP:PROCESSING_STORAGE_CONDITIONS Room temperature #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY 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 (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 SRX1 SRX3 SRX4 SRX6 SRX8 SRX9 SRX11 SRX12 SRX15 SRX16 SRX17 SRX18 SRX20 SRX21 SRX22 SRX24 SRX25 SRX27 SRX28 SRX29 SRX30 SRX31 SRX32 SRX33 SRX34 SRX36 SRX37 SRX38 QZX1 QZX2 QZX3 QZX4 QZX5 QZX6 QZX8 QZX10 QZX11 QZX12 QZX13 QZX14 QZX15 QZX16 QZX17 QZX18 QZX19 QZX20 QZX21 QZX22 QZX23 QZX24 QZX25 QZX26 QZX27 QZX28 QZX29 QZX30 QZX31 QZX33 DZX1 DZX2 DZX3 DZX4 DZX5 DZX6 DZX7 DZX8 DZX9 DZX10 DZX11 DZX12 DZX13 DZX15 DZX16 DZX17 DZX18 DZX19 DZX20 DZX21 DZX22 DZX23 DZX24 DZX25 DZX26 DZX27 DZX28 DZX29 DZX31 DZX32 DZX33 DZX34 DZX35 QC1 QC2 QC3 QC4 QC5 Factors Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy TCDCA-3S 30.975644 1071.734853 69.56326376 26.6380397 879.2997275 404.8850235 24.81937009 36.14572026 34.71409747 1593.184895 12502.47242 9587.017511 4.529559098 16.17604825 1275.175175 7954.603982 38.58953348 16.38519428 2018.211601 99.18285917 5.2241341 19.07775247 7450.472427 200.0614555 30.6453366 155.2436122 1471.132843 29.68508877 1559.206409 1113.531957 11.01390701 4028.430552 9.738949299 12.75316509 97.15298487 13.5700832 23.76193094 15.45651291 5.334047535 9.430715356 27.45083379 6.274241554 6.683392489 9.720645028 6.325374961 6.977293303 57.96856075 45.30259895 6126.668248 15.23736673 5.119507549 5.998548216 19.74804862 6252.944623 245.7692943 37.72701248 19.24031516 7127.489258 8.93256137 27.3993668 35.59192662 6.80016996 4.89680922 8.249978134 17.82831523 13.56474907 16.60876896 27.29688154 10.06964406 8.939427622 25.0772802 22.50071076 17.04224719 23.97025021 21.43482731 4.936184605 21.66838413 20.78737563 4.117180037 18.93758992 9.155906976 9.58189938 20.52694193 11.64653638 5.374205372 11.43366564 24.08373625 41.00584631 8.221019522 6.339993655 3.831751901 725.1809805 702.7366331 732.3263742 713.0352078 708.4898698 TCDCA 191.738799 959.7031203 108.4289851 136.5221404 453.020557 1824.169664 40.49932143 306.9518651 320.8766487 634.0272004 19254.71521 3673.40449 13.59988164 293.1824855 54.01316239 21431.15256 95.34481689 46.25057623 2334.470455 109.3611484 25.57309762 29.88493901 26831.87428 693.3306139 37.95708169 50.35568061 12804.72125 36.68450803 571.0569583 5329.100009 47.04411318 3472.212848 99.86953897 32.64907767 289.8787205 35.26160025 31.89513792 32.16393507 124.4813049 103.6227771 19.79971971 26.51659275 18.76321972 21.46152274 69.27604653 79.94498564 683.7191558 91.2386517 30458.00096 390.0256685 13.42418898 26.39411098 27.43089691 16743.49044 1095.686434 264.9124179 192.0359031 35248.33903 1373.991134 740.6818633 223.0806301 276.5603699 35.30198377 76.24532234 114.711509 174.82258 59.94227899 932.477372 135.117606 64.27542021 80.89088924 155.35216 70.905577 132.6575244 134.4816684 115.7316822 296.5145953 772.5689941 146.7549398 256.6435653 125.4623531 170.1632423 116.2204438 128.5493743 30.88770643 84.19564317 786.593064 433.4027146 20.57389738 25.80183285 20.9632253 1931.537705 1816.427202 1816.333791 1875.615557 1955.410183 TCA 70.55858433 575.4188662 36.95694118 87.53817197 361.135298 4236.115048 107.2830629 132.8526054 207.2412654 1617.538594 20469.46575 5454.747712 3.574073842 86.99481404 77.69606743 26521.5823 91.68066251 40.4611336 3884.768527 64.38156663 6.153187235 19.60468579 15691.86275 421.0554421 42.52636614 49.03637352 8140.669287 47.04736833 193.0878211 5250.800933 7.233665669 5486.025595 17.24682582 21.51186056 34.73452379 34.11302645 35.9150261 10.80355446 16.45008714 29.40842165 27.47961198 7.636926407 14.79714375 9.481608104 20.1479388 12.34820193 174.9241549 40.17121615 41851.79142 98.07863446 5.207660297 14.46999615 21.92017946 15581.9908 1172.608239 122.9507969 79.05039782 20119.80245 629.9725427 225.697167 63.96933392 281.4555591 20.69040075 19.27376517 40.34099164 51.33035616 17.89656596 370.1649985 77.96918659 28.22914085 54.89449405 87.45725767 8.309502542 29.61491065 32.83242399 17.66575603 152.3394679 826.2562079 76.51746867 100.8092407 30.93682757 40.79024071 29.65371522 31.5835094 13.02402385 48.65059523 129.7665691 76.10409155 10.62314502 9.985161962 8.101325635 1694.795355 1698.474747 1685.045853 1649.241517 1719.199626 T-beta-MCA 0.629218135 22.6920745 3.717932925 3.467787882 19.01058232 1.042330376 0.271040397 3.131782275 0.589759548 5.585706387 23.91659825 51.33184714 1.1071934 0.932924133 3.131782275 113.9747935 0.038313717 0.857527719 15.07899411 1.113889066 1.20411407 0.59816922 314.3201004 6.92340117 0.477598776 0.602679675 107.4523902 6.706063749 53.10252571 104.0455929 3.489745877 253.6688652 2.947106867 1.542228121 3.372749361 6.099237385 1.456069704 3.003792432 0.837280102 0.723650239 0.608498632 0.219325019 0.305998634 1.984410824 0.755634296 1.189124281 4.873144268 2.657482975 47.5956182 3.559796556 4.09319265 1.114660287 0.997013436 916.1237505 9.049100229 9.049100229 0.750912891 248.0079337 8.43130279 12.18152576 2.855147795 1.882639099 0.178185965 0.613446793 3.906909896 1.151602011 1.564675957 9.759961029 5.432201906 0.373686684 4.038896863 1.705434235 3.180428815 0.81460135 0.568385152 1.195726988 12.05247617 2.265916126 1.931398691 9.667552324 0.34972855 3.07975316 3.490729572 1.099737807 0.413205604 0.723320164 4.482587275 0.296739366 0.567497397 1.507825312 1.809073785 22.48941749 24.11447641 24.41291781 23.50801504 23.89281367 T-alpha-MCA 0.718166993 24.93582106 3.400685731 3.930057947 19.9972814 3.047527628 0.30844219 3.329825742 0.576320892 9.441532136 44.78352838 52.77297422 0.877100598 0.841060482 0.568235911 109.5103015 0.058030656 1.440320141 20.04630757 1.748806007 1.728831956 0.317982692 302.9715325 6.860818581 1.166393452 1.049533118 107.167853 7.789254437 51.93407074 100.9299364 3.369895941 247.0219235 3.270909083 1.451590056 3.63348397 5.602017663 1.551760399 3.230093323 1.490208519 0.636639194 1.019834334 0.765246374 0.692674466 2.350363211 0.938087866 1.896918232 5.059245529 2.809125017 100.149657 3.73519283 5.229543021 0.847929039 0.976179491 926.0005257 0.348971769 9.565976169 0.645196413 240.2648612 8.885729648 11.68239132 3.43921163 1.792688342 0.400253166 0.726214357 4.597056347 1.045638498 2.01663339 10.31755678 4.969592556 0.91357389 4.65169911 0.854718832 3.165090305 1.669976909 0.907236614 1.474439121 11.59058037 1.781839986 2.809640803 9.37191704 0.68991 2.997016099 2.609538205 1.981767205 1.108795103 0.402570612 6.165853715 0.564380993 0.892272476 2.025697585 2.118138564 24.79423019 22.80542718 24.60814966 25.0128588 23.67570049 Phytanic acid 51.46386048 51.90435352 39.12394203 60.94255889 39.26746465 53.66808965 51.56361665 51.51874887 114.0445951 59.26273781 60.21689289 57.76139324 43.68365559 52.57286464 67.66268377 72.86052447 45.65139082 41.49690883 58.89815841 58.87160391 68.73865894 55.49338964 75.4261872 48.28209963 46.33848229 36.68726861 39.86071913 53.83724454 55.15238385 48.37935899 45.84580061 55.90815486 53.55320012 51.48015771 56.20353931 47.55820522 50.86820093 47.02784488 44.04847637 43.12024304 49.59798566 57.90159952 58.62454323 36.03343089 43.09504329 47.13915892 40.43980672 49.04637601 67.51528978 36.40461893 43.09683842 86.73308672 39.52798344 57.35075101 59.82869051 41.91580703 63.73140984 40.86322823 45.75996668 47.76459339 33.73919819 37.51682963 42.44593916 48.63474698 43.8273593 42.89407827 50.29519306 37.5132461 36.15775659 38.02687136 48.74770275 45.13454964 37.56537885 41.1886216 40.30271097 37.32169278 35.6918692 38.17726481 47.22811608 37.82603535 37.82603535 42.80585169 39.35414314 35.77068423 33.84002295 49.08890709 37.32759918 33.04276506 42.64453599 36.8459434 36.15655314 44.80325745 46.42951132 46.14885569 47.856803 46.26160819 omega-MCA 16.14995189 23.27838783 34.05239199 9.511538517 12.48492293 31.85847893 21.38285002 23.59011129 27.07792873 26.80792846 64.03827841 75.5714302 8.658301712 34.01592389 70.02562912 128.7201605 20.09241454 20.83045359 57.68549427 8.699286099 46.29805398 9.175422778 25.39212936 5.782992886 10.36673323 17.21030204 70.05241192 11.62146953 37.53744734 24.5278373 5.393109392 40.46005521 4.52179896 11.40577509 15.18607797 5.388096326 11.81861605 22.49041722 4.732228896 7.853739016 10.31997255 26.86503196 9.699231196 29.30876441 8.93138065 8.283630429 13.55392047 12.68025987 32.1497021 5.313004707 7.541613277 7.066949799 11.93116674 72.58260128 14.18134038 19.4633304 12.20765196 36.38368915 11.52758317 15.89614432 12.04715775 5.162996292 11.62516115 10.24145715 11.22647823 10.00127509 5.869245633 8.598507074 7.320521769 7.301319548 8.831539663 8.164148481 10.38667241 8.597955638 11.9185845 9.002713272 4.196700215 9.693111624 10.40934809 3.599576725 14.20163207 8.066439333 36.25810051 3.394420304 7.948030541 7.021736745 7.544906981 11.5853781 35.254807 8.294892503 7.936044337 15.74440044 15.43081648 13.91408955 13.84690773 18.2819782 NorDCA 52.43001587 18.82302564 67.42831341 34.93011722 44.6070138 305.9861445 12.63512224 240.6180129 31.45581174 22.82231712 187.3084527 35.44879953 41.59704153 38.41077676 417.9037924 373.9550371 18.20826912 570.8890191 233.8868159 22.14340359 79.05768077 13.91639028 44.33052755 14.41037527 17.92292485 25.49744882 151.4625605 51.18643091 142.9103852 42.10212445 39.59031029 32.53610745 26.53839256 69.09685041 49.76161421 46.36406751 38.82718686 31.25391989 32.87730427 55.61945468 38.26119171 86.79985865 19.37323429 78.31078226 74.61455976 212.1108422 27.80617871 619.4482146 91.64762905 34.6994808 51.98688337 29.44806011 26.57888518 306.9390924 29.65209381 82.58880889 176.6611263 101.7488071 26.19744473 42.96874915 44.50361757 33.25246498 47.95443028 25.60254856 37.72030181 33.85321553 29.57671317 36.60772414 29.4673044 29.09960528 57.18859036 44.38255833 33.3550745 38.58637797 22.83202701 23.11857694 46.4539131 29.29198033 42.02581773 33.14267344 24.23224277 75.48923164 200.6799901 25.58832953 14.69910349 28.58770817 79.51776772 30.15586723 30.31704049 31.95562446 27.8385641 61.82995311 71.95628801 76.68657956 78.865974 77.0653751 NorCA 20.37123666 18.76064638 25.71662233 15.46138159 38.09869042 21.67857394 5.140673954 15.68989371 21.66631869 14.77473748 48.41997131 53.63214768 3.82429607 12.86455784 9.770549333 33.62442159 13.27649659 7.594907463 25.81782111 14.20975367 10.86267045 8.863772657 21.37129156 3.112110648 9.132218487 5.110766182 94.77186527 6.233159191 26.93438617 53.40139843 7.776119383 37.35334989 4.579831563 6.030044019 43.85421058 6.40684123 13.80023963 4.561519042 5.118347786 7.440256729 13.34858775 9.414251352 4.594825113 3.791809313 13.8135455 8.934069505 14.24520165 10.69431235 35.90550297 8.338889846 3.247415607 6.584135392 7.547648045 46.55961832 12.71099687 21.57190893 11.85541196 25.59259733 5.461398954 10.04055659 11.45017257 8.773626288 13.42881148 6.431000312 9.210711476 7.960569139 7.611978133 18.7174217 13.99905793 7.084018427 4.205965717 8.04718204 6.838526017 10.67808595 8.996451006 7.471779453 9.77413006 7.684042606 11.44293833 8.83232978 9.87200987 8.916221993 17.8279708 4.123461365 6.870207141 9.700569977 6.782847193 5.976863784 4.505135453 4.90713403 6.525660467 12.4555067 13.31333095 14.41060285 13.84364745 13.81230586 UCA 15.32820581 15.12781563 9.634024819 7.672578015 7.878375872 22.95324401 12.84821531 8.441395021 7.115687733 15.446221 33.26036689 45.10053611 6.58594257 8.688987631 45.75784209 73.56685688 14.72754305 7.195381312 36.8956325 6.133114758 9.125310841 5.294413443 18.85037467 3.45598435 8.010490751 10.7164402 47.95766835 10.67102393 22.1792956 12.80438248 4.899511908 29.30557052 3.219600741 4.322768077 14.52389999 2.413857483 9.11273114 9.323423259 3.252098343 3.411706536 5.48958504 10.06314082 7.343292978 7.050560814 5.985668286 7.090260847 9.201918109 8.571050977 20.90876784 3.944800495 3.559786987 3.786649514 8.969362238 42.75689238 8.612207993 14.58130201 10.08310465 19.17372033 4.761796295 9.999565339 7.326185187 4.268840254 9.810380111 4.799756519 6.47404018 7.84250917 4.652965253 6.023950236 6.334370079 6.509178221 6.484846906 7.261945761 8.498922874 4.390436122 8.494367695 4.520247354 2.049374807 6.338113771 5.89372445 3.218098989 7.121776998 6.592086999 15.73984006 3.112747959 5.436325074 4.775011837 6.397204496 9.114273769 7.046416566 6.15881465 6.175590121 11.89567522 10.85137836 8.860737675 9.358465164 9.045833615 MDCA 27.44328207 36.3132637 7.812909238 3.377490692 11.11650897 11.66908119 6.603637469 30.09259057 441.017627 12.79588955 1.092659181 2.44279521 32.03308987 116.8604051 0.722688821 1.186813476 255.2055241 257.0201465 0.785198482 1.24668033 25.99788301 10.41778396 3.006085854 5.11630866 8.15489943 1.375264631 52.28226743 73.31876137 21.30516324 3.143796986 4.776726371 2.541357294 29.00222627 138.2037597 15.58222261 2.418948589 67.39906125 46.0787933 8.34662994 89.39501653 4.68609654 107.7574009 3.235796594 45.37504733 66.57656147 151.7683618 14.29190156 26.48556692 39.9507834 69.17302461 8.513689952 4.347730254 76.0066647 47.93455633 2.315003075 9.866984779 5.679998924 3.154269894 362.3696591 58.27953717 53.14725447 19.66018127 157.3206214 231.4245007 199.5166837 152.8784815 28.43098029 16.44878963 122.3991533 22.9432973 9.043822794 113.1198138 280.0026616 28.99077301 128.3719466 82.38395229 10.46128993 676.189069 35.47826415 72.66374699 227.8857774 33.25328289 268.4593718 44.0082295 54.18138663 88.36451479 251.1842701 55.91664245 1801.524719 4.329487683 55.7098996 80.30845279 76.60458755 77.09013311 76.96674982 81.26257245 LCA-3S 25.17991936 1.283815636 73.49793068 18.76936718 1.475479329 5.124607697 0.939035793 5.841941511 0.931963051 1.207042551 12.36046167 3.198200425 3.426426171 8.503264485 1.662081624 5.199646719 0.858952515 42.0288825 1.95941769 3.923574131 39.38868959 1.308729103 16.27024468 1.617671694 2.48875051 1.748825819 126.1301761 1.727873107 9.82250826 1.485097142 4.45980785 24.99837411 5.116399847 12.49739451 39.12216267 3.167672558 7.615091439 5.429043591 10.60484857 5.854575658 3.921695368 4.328606237 5.029453132 26.14809214 11.34655635 14.19473808 2.199069121 14.00543286 1.447275529 2.277658174 5.566489621 3.305974225 4.702947042 12.2804757 24.99837411 26.21592773 4.412089614 38.32593242 2.719686668 0.729987463 3.346175336 4.764103333 2.661908866 4.331295144 2.735915508 9.419691349 2.167987883 1.435392203 8.646271131 2.628796839 3.280747117 0.793731683 2.320301401 1.862124868 5.177486532 2.055885212 3.156819021 1.279682544 5.75939796 2.588835294 5.777828634 4.921418987 80.53867373 1.80426281 5.038326383 3.749036244 1.190658877 0.817427566 0.900287149 9.571252687 2.941172153 10.36150333 8.948444818 8.455787369 9.553485423 8.804232852 LCA 8.676984645 2.679539921 31.5874019 2.521922556 4.438858045 1.795833335 1.904516088 8.568745151 1.44679551 1.572626846 0.805564939 1.127776268 19.16350187 11.66275677 1.566916818 1.654508301 2.693913607 18.02513417 0.619934774 3.715062895 2.656831582 3.139762761 2.440215921 1.55111642 1.770484822 2.085433044 7.916508325 1.158725874 6.647600164 1.159211677 11.02458732 5.881737041 9.703930784 28.80177596 12.05781231 3.209494383 6.870797791 3.190797368 8.050624136 16.60474979 4.993646569 31.95915533 9.953497319 12.02910155 66.38753447 7.009220901 12.28456346 16.71614791 0.042816771 5.009113038 8.575849116 0.699603744 4.353985877 3.603536885 1.02501643 8.189461792 2.629716762 2.100197367 1.570800609 18.53986211 17.60487447 3.795354723 2.821340665 6.313057158 9.4685552 19.89240619 3.307779938 5.803313988 17.28173805 5.968134888 8.64663971 6.498323569 3.576101776 1.001538625 11.59503739 7.796811975 11.07056933 9.439258142 31.68330406 18.27899441 8.134714677 12.09268157 20.10418357 6.975085845 5.365609402 0.469405609 1.823043648 1.41051463 0.469258354 11.14721063 24.3942487 6.241210503 8.287306828 6.340564032 7.719862009 9.846801751 Iso-LCA 3.459076414 2.791670042 17.03767768 0.726871207 0.601879907 0.548441101 0.403361968 4.984601661 0.299997401 0.548441101 0.30818136 0.516962701 11.4340942 5.761910748 0.158359938 0.548441101 0.282857198 9.831785087 0.548441101 1.748191922 0.728119204 0.439663839 0.293949123 0.021553926 0.185191527 0.030285759 2.791670042 0.358299661 3.226431437 0.144444592 4.18054709 1.756612809 3.732898064 14.1731889 6.347247702 1.372083056 2.992249314 0.821876379 4.182707455 8.891768704 2.112706478 17.73080535 5.530122347 7.090836353 37.17107273 3.226605852 5.89507799 8.91025768 2.992249314 1.526155497 3.816741075 2.992249314 1.920147852 0.791303575 2.992249314 3.957909582 0.651745587 0.929688992 0.837511708 9.433282998 8.600886301 2.109525287 2.473701883 2.35957415 5.022859433 11.07017225 1.274138565 2.741612737 8.149969743 2.596010292 4.036476834 2.404457729 1.029178245 6.204580628 4.656254432 3.868232357 5.693729089 4.649268786 17.08789244 10.0756452 3.719536579 6.204580628 10.53351673 2.782365257 2.568219318 4.656254432 0.50777486 0.171825202 0.061745811 4.890354106 12.3436903 2.537946821 3.223704079 2.800246795 3.82991472 3.248408585 Iso-DCA 173.3017115 18.52901422 288.7436654 39.70946903 46.03436291 358.8005667 5.120057286 92.6678168 64.77746522 24.12319628 53.98923413 12.64874298 169.2814252 134.3016903 3.409676371 17.21824917 18.23899489 146.2585252 6.683331343 20.07601907 824.5220386 22.87359347 13.37006115 3.890489761 8.879124627 16.94664064 1190.268616 76.61998405 54.89302379 34.58834279 211.6525246 75.34967603 127.5435656 772.8752754 120.7437646 73.04669246 118.3283453 826.7634623 71.64224517 241.3769825 26.45076826 164.8294241 99.61016903 546.6841074 585.2971129 362.1750376 352.3096582 150.0200879 22.79604277 163.6758538 80.88801201 127.2638969 96.45395029 65.4473968 25.54112626 167.2472403 428.357542 51.54376594 361.9251064 105.3149224 82.99394531 81.23473177 233.957272 270.609781 761.9984445 312.3876305 83.956136 82.73634783 129.6885074 135.9173223 60.79756572 304.5606381 149.9998319 107.7536962 251.1558913 102.8665626 100.9193085 221.3298747 452.5039297 383.0105322 430.5420892 77.88396347 691.7988906 105.0325389 212.3240993 511.0922413 1238.95947 78.70790756 198.9745441 119.4021692 250.0904242 184.7019974 193.8020629 193.4462452 192.5345947 195.1675012 IsoCDCA 27.71156949 0.92663529 63.42845821 7.341865465 2.400480798 1.010276127 1.341888387 12.49336418 103.9604935 0.936095415 1.479193812 1.172443734 27.53068843 17.70928606 0.907110198 0.948780574 17.84246744 12.6745048 0.965342017 2.953460167 5.554429312 14.48314665 1.065826608 1.887802711 2.734794078 1.265743216 41.36243709 99.21515967 7.2615991 1.934328606 5.207741624 9.331358063 37.8141324 271.8842322 22.91381933 15.00704769 9.281015374 25.38376859 6.143992702 216.9410243 2.44412355 52.06399864 23.38125044 32.1732808 36.14195552 43.93966426 17.16654516 55.53490896 1.846623872 26.8797799 29.77028261 1.362539043 17.23419791 2.870536354 0.86690563 6.634910421 7.338071545 1.376971497 26.61676041 31.15601283 30.56088977 10.48381642 41.25001995 122.4289414 76.27779142 60.05052692 15.60878803 6.230393 36.57816463 6.435309455 20.83821469 15.86261397 22.37357055 78.73148312 31.23820592 19.28954143 33.30450605 16.27711042 159.0185233 69.16646887 44.56743274 32.94380786 71.60393062 35.93580102 24.46503731 6.932206239 1.269273715 43.8739001 355.3839727 43.51634789 99.15944989 23.6438471 24.90838945 20.00423559 21.28623221 38.67071173 HCA 127.4026594 25.73206814 43.66349383 47.144943 56.01407456 24.66273029 19.18362556 22.1248302 41.36792328 36.14461166 21.53049904 23.32511062 20.79248959 23.12771922 19.45250078 19.35408006 22.57595056 29.15395395 20.09752552 28.2013904 420.8852517 20.2151702 23.26618136 20.11466124 19.47979487 21.62077338 60.06051641 25.49350049 75.02975484 105.905187 33.76505886 29.96807902 24.82773003 24.23998921 28.04398413 22.16108417 31.17233775 51.88604749 22.52329455 20.47994792 20.2359955 28.96799268 21.55453686 55.93960868 31.38814537 31.36492115 31.31557259 21.15443222 20.72668964 20.4708314 24.19396923 20.50652178 26.56998201 42.73264545 32.4959602 20.01965681 27.36534423 23.23746972 28.31559986 24.75237673 20.60646132 21.16839479 21.98118975 22.97501662 24.80531493 24.23620859 31.24894617 23.7468318 23.55929062 22.11582155 19.07173725 27.188961 42.30753843 19.80578085 26.49761793 20.24091099 21.25327589 32.61719565 20.62696951 22.11786543 19.14965851 19.95910624 35.87519269 22.17692166 20.78390923 27.40221626 86.22436823 24.45509287 24.76977176 32.40703766 21.1191942 36.71193181 25.99922652 38.58665931 37.00879069 33.89487336 GUDCA 161.5660387 160.9474456 27.15666618 34.13135325 31.71036006 20.62590954 117.4367155 81.87982768 868.5154508 12.12899145 318.6943061 117.4367155 6.33959098 204.1205653 117.4367155 490.1506468 599.9494177 760.7474401 20.0849154 23.08262113 121.901626 25.74007033 672.8448385 18.82855035 29.16869348 8.123343158 3224.077868 52.3004593 105.3825552 421.5490786 32.76904082 195.4847715 87.50058206 55.2350257 92.27887699 13.10761346 74.43301868 37.44525772 41.01312481 44.65470836 9.100204897 37.85948634 8.580217796 30.45399353 91.93182116 184.1360611 129.0451358 44.58672288 6967.831651 378.7334375 12.81088376 24.37395543 39.14801295 2961.870542 53.45337644 169.3349541 12.84606785 2566.651093 1701.596048 273.9299537 122.5793864 159.1684452 48.08249078 243.2037502 304.5826842 154.5887894 58.87352818 180.3287689 305.8483525 34.97364698 29.97506976 112.3232199 149.2071053 29.54148309 339.2540673 112.9341951 58.58486383 1065.196291 94.52143979 173.4637912 231.0251781 117.2412667 300.3765063 100.7555644 116.7565906 302.3888191 1192.429066 537.2547199 371.133538 16.02112667 33.78288945 305.7267055 300.4282034 293.008546 308.6034083 319.6346771 GHDCA 132.8884061 140.4619385 20.05367905 27.81339564 28.25663122 15.21064245 105.0035526 66.55404963 716.3676102 14.68535026 279.8652188 105.0035526 8.617704221 169.5068564 105.0035526 421.3038157 499.6377853 661.9153407 17.40252979 15.24498364 112.4941713 19.79945687 581.7323029 19.75356319 20.76347554 105.0035526 2843.82878 42.84966002 90.99693135 365.7064046 29.28615826 174.4663896 74.06334189 45.86076204 84.82931289 10.5457482 66.22272318 36.31220445 35.82647452 38.02291217 6.602665729 25.1490833 8.550042049 26.30593592 85.14808865 144.7777071 107.6983434 35.1699976 6077.907975 326.3113294 11.18032717 17.10881947 30.65225418 2622.682814 46.53414343 145.1947151 10.06485073 2256.849728 1553.274732 243.8598208 100.404399 136.9038491 42.69641771 220.5273391 275.31273 129.1647695 56.16336622 147.178359 272.1021551 38.34288105 22.60324852 91.38964983 131.3120642 25.29542328 279.6389687 105.3543609 51.34938297 964.0108735 84.49529938 151.252669 212.957356 109.9681171 267.731624 95.46078863 93.52493555 278.526052 1047.761631 456.8351199 322.8917289 7.454714966 27.21905368 282.1588267 272.0241074 278.16387 278.7652649 278.587993 GDCA-3S 590.3286624 1373.54588 498.5450847 128.3546651 73.13952431 27.35538377 1.539603359 102.4981971 3.138687246 66.26793144 2220.704408 2855.977059 32.37421088 98.42314956 39.56034566 8294.007004 1.805414533 33.85935231 1142.306853 160.4560033 20.69320941 20.98112565 2783.426 75.24422998 165.3886053 23.3078134 8713.280758 54.35817309 2996.958247 606.3124625 67.37230576 12158.40187 103.1834147 210.4454686 333.7886454 129.6285554 71.39721282 107.4326413 13.0526213 19.42429034 108.4991905 39.15855914 23.67192063 39.6163135 12.65114805 85.9921622 123861.6835 273.0116145 3033.688405 239.7702225 25.96795001 27.01219066 94.2084404 12133.57397 976.2955457 529.2805928 51.9014848 27798.07148 45.04388072 166.0002948 101.5705325 42.57098638 50.11672253 34.18298445 199.0594564 130.638426 50.74464581 86.57085874 146.0186132 20.60566836 163.2183374 162.0345509 42.32885516 40.39244816 308.4522897 30.28742493 188.8301726 9.128685318 94.14460226 83.18667304 174.5564801 120.2867278 53.04183566 98.84727789 89.18292716 62.14186706 27.60285773 86.57085874 1.804028246 155.5002326 29.0164836 867.4449739 878.8927427 824.504562 876.8294234 884.986047 GDCA 1054.260437 175.7781574 447.220037 420.3256025 32.92142319 17.50548798 3.142395805 197.6359893 6.756280966 10.94303546 1021.907631 107.3895359 52.89691853 530.7427699 197.6359893 3029.256225 197.6359893 24.64944953 165.7984696 87.01336468 47.08926795 25.55255276 3062.952509 70.67844992 58.36881482 197.6359893 13174.92551 19.3896146 387.4818587 724.8816035 118.2864662 741.1899352 317.4986446 263.3299442 229.3827902 158.4207287 80.59816534 72.07981237 120.288336 82.64315093 19.62705923 28.96783162 29.10791931 42.0793268 81.42781725 326.7124504 556.3221912 198.9405072 1754.161858 1116.307979 37.98247993 38.71989638 50.49615319 8.843688866 229.3827902 763.5664696 124.4707652 13433.25754 1968.527618 1018.527848 251.9438524 854.3603125 127.3314582 160.6982861 736.3624707 553.2620715 99.92705771 950.156745 1287.727512 87.19269955 169.56602 273.9852252 81.11308856 39.8798051 510.0524513 110.4570756 972.8031822 145.098438 1403.769994 426.3970293 625.3290289 573.0840476 345.964835 372.4913427 287.5035734 221.831293 344.1911356 950.156745 3.382839793 236.4038406 201.0027925 563.7869217 588.4623224 570.6996082 607.2239039 561.7560557 GCDCA-3S 285.0589153 3811.583619 719.049884 246.6230701 1921.142532 871.2765649 252.0671783 200.8743586 300.9984601 3083.751369 10359.26073 19973.09348 14.05006817 76.47094947 2117.970519 10689.82562 306.5963505 118.3747443 2523.171639 252.5600909 21.39254766 61.48496436 8823.716308 255.6470371 137.399268 267.0567755 7903.362738 239.0001509 5575.738115 3364.798625 41.66161919 7975.14823 34.11035495 83.18437493 446.0763715 69.19155162 137.3678217 85.4912725 14.56930745 70.01095066 100.0135838 115.5767999 17.76167597 33.64836248 27.6999327 60.14586309 461.9762183 419.1804359 16082.43741 208.3272339 20.89742761 25.47240234 165.7265614 16177.59815 951.2896569 264.4349516 166.7837975 18270.24614 50.09711572 160.5802565 252.0739483 74.35763109 47.83606551 62.67266049 172.0165369 83.32845944 97.16881724 130.0555005 103.6051786 72.42231044 131.342403 259.7406173 76.24535767 84.84148181 156.6468355 38.22655864 69.01708653 133.5851313 41.8516106 75.10719593 131.4359766 53.91128697 51.01163399 79.43517657 93.7427815 54.47933257 148.4376749 369.3520479 93.66485204 49.86622213 13.97885287 1510.73447 1462.599688 1426.199261 1377.013385 1399.841973 GCDCA 1507.527367 3390.253987 1299.126995 830.8568987 962.9667846 3709.562671 406.9004721 1407.138698 3118.540862 1701.385444 23358.25982 10361.39474 111.4775631 1341.954689 210.1133658 28589.39664 736.6967368 257.2757255 2181.09599 321.665144 181.2668879 257.8577618 46507.88383 1199.037005 158.8919644 100.5905048 50939.01511 271.2416462 1902.598544 8449.322537 263.3714034 5346.998 534.8523467 335.7167353 1138.934511 258.1739097 333.9143254 258.6895052 1023.790659 784.7806713 51.44764934 526.4911295 62.72232735 47.3169446 692.3016069 573.4595206 4438.553338 759.3814483 72842.1145 4660.603197 79.17219485 187.1987997 265.7071514 39393.11382 3856.140022 2179.280551 1227.854285 85396.80178 7709.317274 5039.837704 1680.604443 2954.699652 587.7189235 0.404663984 1788.897551 1227.630607 676.3910787 3690.829316 2469.024585 919.5190914 555.3829668 1565.504316 456.0429546 483.4151405 1472.953282 1031.218449 1469.560246 2671.072629 1823.425081 1725.782699 2004.59716 1297.717478 1382.620813 1299.916339 675.9324346 936.2801952 7309.884421 4577.714089 769.2841286 336.414888 242.5563872 4719.412522 4573.688314 4703.551185 4498.982692 4498.170271 GCA-3S 3.169192545 293.4291375 11.91933025 3.128406324 23.26472156 79.90635162 32622.88085 3.857212985 6.284812026 175.219596 488.5809199 666.8586135 0.589867076 1.238912914 42.96867077 937.4991631 6.622167884 4.008897995 156.6446168 6.427552848 1.008058813 2.404268901 347.6752648 10.6491151 6.427552848 10.22388302 310.7238672 2.098493788 112.5175531 56.16942683 0.216607457 688.1830886 0.288262302 2.22557134 3.267351264 1.694161312 2.111786645 1.99785658 0.916676816 1.155178039 3.544736184 2.607362486 1.091368933 1.049081325 1.271973832 1.137349787 5.898778959 6.367773748 1112.629477 3.13481606 0.584642706 1.349881069 2.303744845 45.01101724 35.57276787 6.817779473 3.241118801 167219.0644 1.092363123 2.117996469 3.564216886 2.132304341 2.002261812 2.021742603 2.981320862 1.702409106 1.606999049 1.720972652 1.982514314 1.820591798 2.747198929 5.796202869 1.945152677 2.086360047 4.579268545 1.485035952 2.112156528 1.527949812 1.747739228 1.861846346 2.59858118 1.308509327 1.289823274 1.591598084 0.823054809 1.420526616 1.639677023 4282.558828 1.583400281 0.911827682 0.346741969 78.53096512 73.84028164 75.92189428 75.93127696 74.6216934 GCA 174.9039243 1223.845334 208.1913356 248.9560594 414.8736567 5794.592863 596.3235815 296.802604 1186.342759 2157.489956 15605.12701 6240.486305 4.921759727 165.9060114 128.731921 27223.93852 329.8722087 164.0126289 2461.071235 57.19657993 11.16796217 30.81361715 14580.0596 425.0291277 80.15294254 49.89047298 18139.33708 55.76146402 338.32529 4545.860854 34.26229592 5183.504435 75.99514111 86.06636587 56.73759731 109.4791724 205.4827524 38.96296312 143.4683825 75.70927144 17.65740094 84.85286956 32.89994572 24.91587747 82.75944237 42.01565245 569.5711467 163.735052 79298.6501 668.4153272 23.80292111 20.60093623 57.0657709 25816.03712 1868.405493 434.9089182 266.7423323 29889.13679 1801.259563 633.9652996 313.8055117 1519.233789 118.8111962 109.1873372 410.7384325 175.8299745 70.80079491 928.0953362 429.6162815 142.4347905 122.8670458 447.1399441 43.23927204 57.24592094 243.3034346 71.40480104 383.234621 2503.22063 505.930968 392.002409 223.2898944 195.3476543 164.6133116 200.0169193 107.9915094 126.8943235 577.5414375 401.2852091 179.436902 65.25165578 32.50773718 2423.637386 2510.351751 2561.540325 2484.660744 2551.671901 DCA-3S 3.715573418 3.985392722 32.85333875 29.6612641 4.852987603 30.74803301 0.349233261 0.708038793 3.325816212 5.42619101 39.5277313 46.03521505 0.579861744 2.198626157 8.628041406 16.49639167 0.796743837 12.99597842 8.227100899 2.911687206 56.62780977 0.808906585 172.1301759 9.321065286 3.058165458 8.575212337 162.2754122 1.31491859 13.69160602 10.72964358 4.828577977 47.65525367 4.169937 11.21171497 8.61429927 1.356868351 6.093666045 8.126283388 1.382589555 1.424727456 1.311630254 4.981584341 0.074842937 16.60097722 8.643995009 13.55254747 0.959093579 5.255113456 30.91581748 1.417569995 2.104422072 7.222566 1.563865266 45.43398214 9.222889024 7.920255717 5.274009139 43.41543805 1.340000563 1.584165736 1.789959905 2.177278961 0.69793478 3.67562013 2.103219008 2.849033738 0.736328933 2.081725785 1.789959905 0.378681013 0.897389557 1.070997184 1.767804687 1.085404983 10.77196856 0.920796169 1.20188971 1.177956094 2.487390663 0.832672966 5.493195644 1.847513844 11.61872626 1.150739309 2.906648948 7.106756457 8.722604701 0.994580576 1.782282807 5.04732441 0.371415225 12.9525616 11.97531182 12.5930758 12.29651484 11.9546415 TUDCA 7.291195899 14.79899058 17.55945374 2.142839437 6.857127665 10.01690558 1.468846111 6.559888235 33.71903566 2.400696361 110.512033 18.95591012 17.55945374 17.55945374 2.944026456 111.8679144 25.43486794 52.99653934 5.736965119 1.147765871 8.213899172 17.55945374 271.7135345 4.805589119 2.643508674 0.287000908 332.1557848 2.300908692 11.68662813 76.83534378 2.248452382 31.50534723 4.461629374 1.845659636 8.968643095 1.137454983 2.60620689 1.983694979 1.327035862 0.088587065 1.046359974 0.811696691 0.313988102 2.539801386 4.130752952 6.836631749 8.729163158 1.823850084 1817.139467 10.95351007 0.978079512 1.352829198 2.279549738 342.9459374 8.962976845 7.078373552 8.968643095 394.3833432 123.9364914 16.06786242 6.994674721 6.881563824 1.487683759 4.943789366 5.562247946 9.281503101 1.952294025 16.56470994 5.986024636 2.491938562 2.34201389 4.432275751 4.904723411 1.072012348 9.457196742 3.099675955 4.788062752 108.6827091 3.005303034 8.367750618 7.091852096 4.884441271 10.1588231 3.036953274 1.512725211 8.776119887 51.02617205 19.84730266 2.666562373 2.327771684 16.56470994 39.68496197 40.30427382 39.86457453 40.4675165 39.18353561 DCA 168.7509834 17.93713785 284.5436084 38.3097879 45.27618048 369.9837514 3.503026846 93.45509896 63.35453638 22.59126207 93.45509896 11.92072944 168.5303497 138.3701861 7.486105776 17.38763626 18.94210231 147.4607148 4.485646648 18.2203254 832.3278564 19.89427744 15.41715376 6.436112808 7.662921306 14.48229571 1208.854156 72.81606409 55.14341894 34.05688933 211.7580972 77.91735511 132.8590768 787.2016652 117.5352078 75.10006529 116.900088 854.9139976 71.78927223 244.2664447 25.33436735 164.0702718 98.47102221 554.0363532 596.9446637 368.2533212 365.1484733 148.3472165 20.95749042 167.7364957 79.32711968 127.2073743 95.5443566 65.0566155 24.38037015 170.7466537 431.3860555 51.19230586 365.814407 103.1351812 83.85413175 79.64661799 239.747744 274.6113991 749.242403 316.4791444 88.25343858 86.98980745 129.3144091 135.0267295 63.65142579 309.2814691 155.2660429 109.0920944 250.8494389 105.0033732 101.6808652 221.170697 456.932127 384.5729044 425.0542385 73.95485301 682.5259794 105.0056802 215.954385 545.9228261 1285.582047 78.76289476 204.3414856 120.3656594 252.4170856 190.1057646 188.2943466 195.4573552 191.2746698 193.6324636 CDCA 177.5619888 18.18847036 296.1269661 40.71412174 44.51893393 378.6690687 5.805327021 93.84189328 65.83155394 22.96355047 52.43081199 13.04289727 166.4514709 132.4755347 4.016699013 16.95435287 18.51706831 155.6787866 7.290240241 19.45881153 836.8044168 21.11894396 13.77654995 2.297418827 7.329133912 15.5906615 1209.724222 75.59207536 54.30731433 34.33664306 214.4022767 80.61997702 131.3838981 806.5659399 122.2539866 73.57766433 122.9467594 863.7898583 70.75185348 251.1278962 25.54335837 165.0962746 103.3753453 560.2255658 585.0873177 369.5234993 366.6341046 142.1972716 22.21694406 165.537239 81.71137659 125.3815634 97.49912502 65.74515708 25.36575161 165.1979866 443.0996272 51.72005634 375.6824248 104.9626897 87.4182658 82.19805136 235.0129322 275.8723391 765.6224302 322.5267513 86.75928806 84.14470345 129.7929011 137.8378659 62.32955964 310.8781107 154.6222818 107.7903464 259.4549721 102.3980711 106.8731775 226.149082 453.8909696 387.1141664 437.2877592 74.53821708 722.5790636 105.4092549 214.0216118 527.5952811 1235.72718 81.01569726 206.7513773 122.788052 243.3730164 196.6609758 198.5613295 192.1052687 203.2073853 200.4139302 CA 16.31925858 25.46743447 92.35724364 44.00831353 88.95696631 2562.804191 4.931835854 17.50243553 130.0157331 44.62949385 122.6044421 32.09026048 155.5912991 16.77084414 4.955877401 69.68452097 30.99552376 106.11754 27.93302982 27.66856644 227.9530841 17.4180162 4.986580794 12.73291451 7.272086207 11.29205074 289.3657031 33.71717808 40.72593927 35.83673598 251.7308497 364.9367543 19.4362458 264.0859987 44.86531129 27.94711381 500.9205889 751.3871428 77.01501353 18.58168654 32.92950973 73.55718845 3.515029253 752.9879381 454.7970386 24.45745181 52.2696308 46.69242806 105.3302576 19.61935286 18.46843743 156.9877279 31.02276847 215.307299 53.67362713 64.89312319 262.81382 39.97458935 87.77708334 29.12047931 41.22027037 142.0882431 37.76699893 110.405107 291.7410182 48.40635911 78.73559888 53.234558 38.12430697 32.86880385 60.67750011 96.04484531 180.8967514 38.81678294 48.80028187 29.05970164 49.30104849 60.56681108 61.70164821 32.31633954 40.02198581 40.98673329 668.227819 34.47071743 28.67016178 244.122986 697.3935914 22.80025752 160.2072705 27.14859674 16.6086227 130.1066559 131.3491799 127.133772 131.4612464 128.8542383 beta-UDCA 29.68001542 41.82092926 12.130361 5.357557181 0.953565815 1.436063122 0.333712021 37.95189753 473.2019295 1.620553614 0.616014154 4.624639293 36.31807603 128.8431353 37.95189753 0.155934065 284.6483504 289.5643142 0.185262163 1.046740859 19.29370111 11.01779306 0.058965936 0.397764388 5.496611795 1.122391168 59.64651251 79.43062014 4.629540811 3.285697539 4.766944792 0.032984639 30.16125047 156.3161713 17.7022419 17.7022419 76.37404867 49.85361206 8.960970054 102.3623028 3.865802613 116.596926 3.826919249 51.7813556 77.36973314 168.3808785 16.60487333 30.07824861 40.82725044 81.44169235 10.23476141 1.247568124 81.57774821 53.88059367 0.153079009 0.717092243 8.150094842 1.273257752 409.6673228 69.38426287 60.91023195 23.77895333 171.3843595 256.7085325 226.7975555 178.6903571 60.63674353 18.22598083 134.1035687 27.63596563 10.49930012 131.7388889 314.3197966 30.44625179 150.3822408 97.09003667 13.09088323 739.0295237 37.40973124 84.3647181 256.4535454 32.235879 303.3023719 53.21407982 63.71822376 97.43101848 290.8221659 60.62989937 2032.799283 7.539794695 61.94657358 88.55496314 89.17265997 92.10574558 86.43648112 91.03438306 beta-CA 5.251307503 5.9997441 7.565388651 5.415516317 7.52564911 6.759830604 5.285545468 9.477962119 6.39271401 7.082795017 6.370317232 6.296299853 5.536156377 5.330633946 6.169099597 7.751485382 6.200328717 8.017522198 8.680030531 5.117507777 6.399386263 4.850165992 8.316205347 5.702972971 5.072819708 4.962566456 9.551044347 6.096404842 7.009431421 6.702806908 4.997185602 6.536744039 5.170942655 8.24879806 6.564295913 5.214689582 5.369207189 6.234860598 5.454041912 5.136477013 5.347763319 33.42382098 5.244867396 5.214070112 5.112607044 6.250653489 5.330756042 6.068198189 14.00685227 5.194958894 5.290353588 5.133426626 9.916448835 11.31311 6.222806581 5.15200064 8.528797559 7.290195943 5.920384062 5.587316331 4.958249274 4.975633214 12.75837703 5.894679284 6.351171395 5.652215159 5.205626985 5.591279393 5.191208707 5.899118278 5.71680026 5.592413683 5.021465036 13.02391074 5.640048792 5.186340731 5.855984204 10.34523424 5.527126549 5.543625515 16.73719701 5.068450122 10.12729101 5.361592567 5.370991795 5.175746515 7.564341979 6.178656964 6.160566666 5.76380671 5.445970936 7.320376099 6.583427066 5.64086068 7.376924892 5.361363993 AlloLCA 3.851444942 3.162147594 16.08089748 1.716970025 0.988733648 0.407782018 1.144218027 4.334024198 0.913293289 0.480540045 0.934737887 0.535631566 9.836606576 5.565797 0.353500823 0.572505274 0.851819233 9.529979327 0.919830941 1.520509596 1.002133845 1.030972622 0.706863326 0.836880646 0.963580125 0.02926545 3.162147594 0.98000838 3.041275366 0.532101589 4.283551918 2.230833045 4.236680368 13.34028639 5.057539024 1.609085949 2.924569903 1.05322215 3.749456468 7.031061714 2.432974669 15.90739043 4.181036754 6.525124297 31.68998415 3.899478354 6.508083916 8.270199171 0.241355688 2.129362526 3.694852547 0.510765864 1.936039241 1.490193739 0.093065324 4.164720461 1.439843077 1.053501032 1.139146763 8.708937207 6.257089653 1.445956338 2.340085986 2.230399764 4.398437259 9.280048114 1.404751449 3.302386164 8.183926852 3.176420018 4.269099028 3.015064188 1.694307726 0.481915463 4.499693736 3.718370104 5.164913966 4.797680408 14.54781877 8.041235136 4.01490336 5.561657132 9.889003317 2.642432252 2.152479739 0.29592167 1.077742924 0.414690968 0.625042551 4.96052097 12.3041138 3.763896535 3.113722928 2.874478956 3.667527877 3.267403138 TLCA-3S 385.1095865 91.57786179 210.9132723 47.01153083 64.55035117 37.15155594 240.9498369 136.7192587 5.498484451 45.9361103 729.2826511 463.3561752 43.73046629 240.9498369 196.0202693 1835.648745 10.06992873 87.9690448 453.8706376 110.4509196 15.36052932 11.0251591 1274.330757 39.52436721 44.52875204 20.50924697 1531.111145 40.64024293 728.1391618 121.1200756 80.66142166 1794.827224 89.52558651 89.44202823 645.6834254 100.448991 71.92192283 49.67517841 34.60455501 54.89582217 235.4219282 12.05300688 57.33177134 36.00786366 12.00176891 30.19354311 177.9964271 102.6551132 84.06490893 67.44895839 38.48420555 20.11745829 95.3531918 1133.92595 645.6834254 496.333092 22.1556513 1839.134441 23.36176818 358.8111388 126.4997828 29.0571732 20.06721981 19.39069299 48.04555946 75.37610824 23.84363552 42.35649291 132.6407319 17.32565555 164.6253543 38.88794187 14860.23921 18.76089392 21.01713164 13.61880735 163.6788863 6.70960203 35.86219581 91.80961976 12.83492587 98.9815448 96.40064967 21.08440912 49.65802156 33.31292142 5.179943472 91.80961976 91.80961976 36.11072221 20.71185516 160.3359404 171.1054167 165.951737 160.6662117 169.5758872 3-oxoLCA 4.074008988 5.552856473 7.877862206 4.465557254 4.592765126 4.465557254 4.39956335 4.592765126 4.013093346 4.295725978 4.196156709 4.304754256 5.728993921 4.218043048 6.467391229 4.465557254 4.504269828 5.726892931 8.983350224 4.067622727 8.855563682 3.968422534 9.698570713 4.440826649 4.616592013 4.277486468 19.67233431 4.039700442 4.813542605 4.885553089 4.885553089 4.081729745 20.82018764 5.161423813 4.436385614 4.33986822 6.264942717 4.451044342 4.9552597 5.313931398 4.569407744 4.467379018 5.313931398 4.27815559 16.18607312 5.313931398 5.364875719 11.96788821 4.226617049 4.258315414 4.143220753 4.125723282 4.740881003 5.696461193 4.268641246 5.900704788 4.161276419 4.666635926 4.155728926 5.964568046 4.046121064 4.338166157 4.889867515 4.250052988 4.112740337 5.219368634 4.481772931 5.219368634 4.578943832 5.084899262 4.714822961 4.555254423 5.219368634 4.270590866 4.189440597 5.219368634 5.328363063 41.33068301 6.285619581 5.36211538 5.219368634 4.889867515 6.304176676 4.131003753 4.238728738 4.889867515 5.022859584 4.166919309 5.564420417 4.865325881 4.435073404 6.096590442 4.971418726 5.138911976 4.247452569 4.022584475 3-OxoCDCA 5.107056549 1.505086762 11.41727122 2.560588341 3.238887849 3.158873023 2.066722272 11.54476137 2.93176291 2.068653492 1.986834883 1.640241407 6.688287467 11.09223612 2.533029237 2.341715364 3.886915355 2.169155379 1.502708697 1.820357611 26.05715892 1.890217798 3.602024683 1.100237581 0.992660921 0.757544771 41.45217806 1.754600036 4.302713246 1.2123223 4.756739818 0.94315144 9.072069942 18.03719022 3.258293623 1.619318809 36.4821083 15.52283127 3.346473805 1.346774626 1.280126884 11.30491809 3.669962146 31.83124261 16.27806517 6.129646534 5.062567537 7.168063206 2.869841832 4.579180918 2.96793969 2.112214401 1.185604284 5.380452395 1.886831599 4.941097935 4.521727286 4.406571732 22.55798448 9.418140281 3.347851634 3.053399434 5.357822936 10.13703378 7.186293723 4.621014073 1.385657195 3.865923705 4.502041717 1.443753087 4.02325854 2.378678085 5.614987531 0.78411651 13.65727139 4.563016845 4.465103578 11.94505738 9.552907814 7.172020847 20.8478108 5.125977558 36.84008271 4.341582272 3.939877984 8.191109146 11.48807629 2.26746828 9.928171199 6.399619439 11.82140823 6.454850839 6.322699041 6.256958969 6.101604599 6.516656946 3OH-5en 5.189025087 6.040449078 5.483974864 6.445181799 5.488651608 4.471592147 4.407193736 5.010377127 5.775474165 5.369010084 1.513020319 3.601488585 8.805349871 7.974919885 1.522108323 4.72783569 3.570584691 3.602965415 5.73926312 3.374821804 13.12793892 4.398976593 3.567950174 3.725979667 2.534596595 3.289962764 6.216657124 4.874175384 3.746985043 3.920525178 3.102924796 3.606193386 4.922072139 3.775172471 2.420668215 3.895910232 4.032813602 5.317759007 4.047942466 3.825513018 4.759116996 3.736635017 3.787143201 4.888424412 7.709653004 5.773581662 5.508772404 2.642566932 5.78396289 2.610654114 4.521715215 3.728231982 7.323888834 6.499232434 5.477976344 5.413839674 4.579889774 4.44417698 4.28963428 4.350495898 5.88570382 3.480962572 6.705876845 5.407605268 4.837708846 7.037503348 5.64228453 4.023023017 5.919594397 7.191856729 6.385002582 8.186786265 4.669235609 3.650180553 3.960410685 5.3458719 4.346667803 5.65893471 6.455636142 3.874343745 2.68349876 3.52694344 14.64640556 4.375417177 4.315144317 4.299308465 4.446378932 5.247084724 3.293177416 12.27057928 5.176386785 5.582158776 5.46648429 4.65150014 4.873788888 4.791805717 3epi-DCA 7.654836087 29.30246397 50.65117825 3.974920068 7.1924294 2.523324115 1.933648904 24.50827056 94.64822041 14.31897634 1.252772217 2.026000384 31.23595993 49.02946126 1.720480316 1.464295126 16.36421296 62.96562346 1.67375745 5.328326893 4.678563985 11.7986889 3.219667006 2.570263121 2.747821466 1.521577644 91.99019081 88.86437128 8.439426625 4.799565208 5.055464829 1.690039687 1.143535704 259.2837012 9.397814755 1.275704483 18.32745096 69.12757544 4.455312731 197.7010134 10.09976651 52.39222813 23.35285215 10.63653609 30.13491183 37.44771287 31.74754724 11.70036541 4.829955051 19.24317517 14.92906722 1.460542851 27.08365179 13.84660909 3.214865366 1.314265878 10.96376756 4.25370505 118.3246279 18.3242622 28.55670022 7.589511483 91.30451618 117.0907917 86.79013737 61.29410503 28.18389827 15.95373892 14.95825389 82.38030372 7.998561882 51.18223958 31.29712547 70.19085158 32.17718299 16.27648473 10.35729438 145.8333488 153.5225184 35.66748673 81.91718492 5.184302309 340.1074082 29.59990189 33.39847151 15.38487123 59.40155643 41.18615067 338.334907 52.45465824 34.79636727 29.10917645 29.78943143 35.59262653 29.88454846 36.93206772 12-oxoLCA 4.438150409 2.078076459 9.819718617 0.918958129 2.294593787 1.848662905 1.002543946 13.45217668 2.135501536 2.303718023 4.332698467 2.63637401 7.583149791 11.18210443 2.916939465 4.738425275 3.207208073 84.67179739 2.172429434 1.884549397 25.53196971 0.583210926 3.555157411 0.717210466 1.908681886 0.498636249 39.17574201 1.318723986 4.646215395 1.191410743 3.334164089 3.004216791 9.271792087 18.86446481 5.335524664 1.61063878 33.98282704 13.69172849 3.935682407 2.178019006 1.107682115 11.96192909 4.293654804 32.05459969 17.45331507 5.51726472 4.105689975 6.047931986 2.921942275 2.463005959 1.860834579 1.353910847 1.48741655 5.759877023 2.585868263 4.455319617 3.977376249 4.175503338 23.27228736 8.1531166 2.613032561 3.901328886 4.843456441 10.2870445 8.20031463 4.807171883 2.771963511 3.562731715 4.733221166 1.414821934 2.610531919 2.607467877 2.452675865 1.763384297 14.21729127 2.68172457 4.286872204 11.99446865 8.68047552 6.477038598 18.40826235 5.301756746 43.0230622 3.025933013 4.133131321 7.986058036 11.01925194 1.431067092 10.93422902 5.564421868 9.396200106 5.11388841 6.154662961 5.474141745 4.335234663 4.202366266 TLCA 5.610908515 2.273216787 3.299572229 1.116155144 1.342814368 0.871435437 0.499428738 5.618588157 1.515144402 1.613325593 3.584300998 2.889134816 1.847012253 9.340868043 0.653076124 8.544457951 0.239563604 1.098848641 1.572427712 1.718018939 1.466695566 0.608890845 14.60530989 1.352562102 0.936039254 0.512949222 35.95037631 0.981720185 6.421584923 4.995212874 2.247217216 46.61569984 2.489528193 1.993815865 5.300433139 2.320927489 1.005873391 1.458333755 2.746212736 2.412684068 1.709617428 0.753657525 3.162954191 0.898749569 1.603018723 2.700884306 7.051177661 2.336114153 11.13876793 4.751441899 1.125127166 1.309207522 1.675628625 32.87081658 0.802777971 10.39157954 1.300648795 34.69395737 4.256710679 21.21149257 5.409088712 3.934352337 1.53695054 1.44467032 2.54828272 6.091216441 1.594981914 2.987726658 7.682049868 0.871648887 2.7792881 1.466645942 1.229599894 0.776840002 2.565608248 3.797869671 8.270828091 1.380244924 7.064275922 5.722096829 1.812298625 7.036190904 3.108364182 1.863676266 2.042948671 1.457196152 0.708579355 0.699151471 0.52636388 2.123529165 2.531042192 4.663900395 3.746650328 3.794458928 4.156005908 4.368667574 TDCA-3S 72.75647654 462.2315944 28.47510484 24.44032124 37.42318468 12.39976305 44.2465644 22.35939795 3.77802352 34.52596561 1572.320162 1217.50978 7.778972618 26.4377166 32.3769257 4187.66884 2.361389955 7.880519303 808.4227878 56.54756425 10.77391317 7.849693717 2850.805945 79.64602414 44.2465644 16.46066374 1542.310362 44.2465644 736.2165473 190.7171678 23.84314995 5468.302987 22.09754694 26.71477784 121.9386739 23.60883023 9.936349422 15.55985255 2.45603849 4.288099856 22.11124933 4.694774865 8.365132136 10.04090616 5.271653143 11.71249666 39.15707499 26.93550375 909.8639254 23.77516649 11.67569234 11.69648608 20.76592645 2954.207902 1.309356024 79.22177697 7.407509482 9073.701403 11.50490134 35.44514838 18.32822335 4.6489707 4.075839517 17.38572855 14.85356238 19.06227125 14.77275208 19.83418248 15.06107871 4.836990628 38.5359065 22.87976088 13.99587614 11.94598499 29.15364218 7.363044964 42.01593735 1.463107905 8.956770971 17.38572855 16.70753801 20.08594353 17.63368037 20.65306461 15.06107871 8.848141811 7.574838037 1.372052162 15.06107871 19.44732703 5.917748733 294.3034426 300.2702299 306.6187017 295.3213505 285.6142629 TDCA 157.8264197 61.01376824 28.57381148 75.31604229 22.61871937 12.61198135 56.69906175 56.69906175 56.69906175 5.905889366 646.7014871 42.48986892 10.75344722 149.7243222 1.676515255 1599.225955 89.87288926 4.123801563 146.9681646 25.75610335 9.213233157 5.496146684 2225.033065 59.17152549 17.66905968 3.110259797 2830.612982 6.995435919 111.0019369 380.2227818 33.18046642 839.7034237 74.20982187 27.21719738 89.36088085 33.47144755 9.656605863 12.37180581 16.69616328 1.548529218 6.938386296 3.587982271 6.999670966 7.603295623 8.770382061 46.42066836 124.3904276 23.45933128 821.8744973 113.4849412 9.490433511 8.815965521 8.745463851 994.9612919 1.829381389 118.8416268 19.42200449 5666.41462 352.8518578 225.7684069 40.01042425 74.91874724 10.55824431 11.20584431 43.90607757 100.0696773 13.13447044 266.4794255 86.07383874 7.05050424 34.26624971 34.11996138 11.74403421 15.05926775 45.56460218 14.80701306 214.2646258 28.85054606 101.0391325 85.58648475 48.58269625 85.64581818 34.11828518 49.69334091 21.91584073 23.69908178 42.73047913 86.07383874 85.64581818 22.86633271 21.69743186 178.3016582 174.4822861 162.8402658 178.7732873 182.0632992 FFA(8:0)-3-OH 3847.689361 4308.523531 3781.062644 4478.204672 4997.649658 4176.792492 4068.434592 3467.215188 3766.693534 3335.915434 3707.044966 4664.773972 3396.209753 5155.108026 4472.194114 5406.645207 4103.72784 4793.868194 4748.858845 6150.876601 3651.710852 4320.517805 5282.813132 4476.945175 5848.026984 5176.968478 6660.778941 4490.857514 4048.076511 3994.792365 4312.873212 4422.129755 3823.621583 3269.403679 6167.367398 3715.118496 5293.720794 4509.864738 4293.191536 4453.698067 4103.16113 4175.676675 3920.930862 3851.669074 4479.280173 6315.535743 4108.595353 4239.369166 5367.8068 3984.550947 4548.798533 4961.075015 4044.329097 5032.607364 4919.334644 4988.044654 4521.067663 3669.613617 3950.66969 4319.338274 3373.719687 3775.95585 4720.524785 3335.380809 4497.946718 4092.849592 3742.491314 3815.126759 4075.830158 5061.210384 4451.038548 4116.69322 5463.019366 5283.422502 5021.703002 4159.627081 3336.52961 5484.780271 3664.40096 3877.7721 5912.14089 5675.056071 4714.722897 5433.830428 5098.670292 3353.257412 3958.439487 3752.062928 11565.57311 8598.401475 12385.36441 5073.225291 4471.01898 4353.852403 4314.470701 4058.937487 FFA(22:3n3) 505.2938111 530.6722353 562.2431396 665.4146551 459.1787155 748.9440177 620.0602651 695.4947743 1120.286555 604.080879 749.7852234 635.3407708 612.8221982 637.2607979 745.5518287 881.6933691 628.9893212 449.5981414 803.4724921 723.0489889 783.4195887 661.6379348 817.9844719 580.2570462 553.7178969 444.4445377 603.1163016 614.4121193 617.68257 529.1658633 501.685297 738.7061054 567.1821594 555.2517593 647.3448554 561.1897787 591.7161169 543.9325362 478.1382595 628.2367991 557.2582299 648.9791123 623.3278509 468.8361566 479.971272 540.0299288 555.2268809 558.4082879 718.0166339 432.8009909 480.232735 941.4558741 375.0038781 675.3192045 637.0579932 644.653652 844.7694635 523.3026236 548.9688604 591.5364607 455.744424 426.3360959 531.9026374 586.5576605 616.6758454 511.0180763 559.9182026 429.6574896 445.6684921 632.0621864 580.2911122 575.7695602 483.5603279 551.2352157 538.7829884 426.3354537 379.5815078 422.9732016 603.5717693 446.2143876 452.4370792 588.5365982 519.9481597 470.5446587 505.1090225 573.6630198 465.5397762 398.4000546 572.7613646 469.5687774 446.3535226 533.3727414 558.2049328 573.5306704 585.7806764 600.3068577 FFA(22:3)-isomer2 220.4224897 189.7284675 301.4743293 385.2334921 166.4033618 412.8220921 305.8105729 465.5845457 540.0706224 365.8576162 358.6653899 344.4866993 250.3775819 288.4094604 349.7030716 645.6329048 326.5908744 172.8935469 510.2649843 405.5248991 418.0787046 299.3931898 405.8476547 325.6014483 315.6314108 182.5077956 327.5271635 307.1235751 316.0329382 271.1785608 199.1884185 473.6219782 309.8691685 233.9367247 339.3257309 221.4229585 348.9166615 240.4037845 188.5868279 284.7507885 214.3638628 347.7492137 352.1518487 143.8845095 182.8339751 223.1817387 206.6342873 208.0600435 493.9591536 144.4141102 169.815246 595.5778745 107.9539536 343.7867093 325.9251725 362.2913093 427.7407592 203.622518 273.1804453 229.5333173 159.7561523 141.7986695 272.9266055 244.0979682 297.5323457 154.734502 216.6583187 138.0463604 137.6393575 311.627816 328.8743944 174.9981454 170.6707702 214.9467671 227.4469936 148.8531224 94.20461616 158.4845902 283.688995 154.3501883 187.3121993 258.9927472 178.8017072 214.1346055 208.3419784 260.388464 138.2749627 141.7851399 267.5076444 198.8147239 180.9734254 261.4110523 259.3318497 254.9159935 252.8014693 272.8910281 FFA(22:3)-isomer 478.3140235 502.7076643 518.1895249 588.5969104 427.9438692 669.3242498 539.5789808 629.7043883 852.6428339 541.5036758 601.0456034 597.5463844 493.3516967 544.6971443 613.6962943 745.5182325 558.9240312 423.9813859 705.4949908 617.7867054 675.4051329 583.2452808 660.9005854 531.3543231 549.8111665 406.0058398 570.3099321 527.5714477 514.0031822 488.0515031 452.8814312 676.1982652 513.1287444 483.4045179 596.4927737 475.4800227 536.5425689 505.6366382 469.8590416 559.1899236 488.7012309 551.8416259 555.4078007 411.9696529 424.9185224 493.7665029 508.5829576 507.8712968 703.9468892 403.0728378 416.1354918 806.439096 357.1174977 618.5913581 570.2223749 569.5710632 737.8663192 465.5654658 475.942805 554.8724082 409.3853368 391.1657723 497.7644636 500.8860332 545.9623791 442.7014505 490.1719139 394.8867786 409.2910578 589.4345981 536.2627786 503.7928528 443.4178784 508.5392623 470.4439569 376.5147341 356.5613796 404.5942293 521.3739887 415.8845281 436.177964 560.1891549 445.9882664 424.6481999 447.3651475 556.7289077 428.1096428 365.8787086 493.6808639 419.787279 424.7506787 512.4099841 503.2215623 507.455482 513.0235625 511.572065 FFA(22:2) 6987.999072 7049.185402 7196.488922 8904.127892 5346.431732 12317.76817 8787.495048 7910.589098 18894.70667 8561.96619 13098.45212 9173.518594 6151.807523 9504.911338 11988.00828 13606.94141 8869.655209 5318.676913 10611.8173 11450.73768 13475.56827 7998.853546 11629.81541 6828.892672 6643.844956 4377.681812 6652.356619 6902.404145 8231.597991 7455.817154 6100.977794 9949.565599 5810.889543 7247.856642 9062.746586 6046.224234 6605.260786 6557.932171 6611.472528 6539.628693 7529.569771 7971.729128 9708.760274 4029.695627 5205.785984 6434.230404 5654.53675 9007.352347 10300.98325 3843.450989 5056.884516 13599.89484 3209.458998 8754.532983 9472.034181 5944.984414 10852.05918 4910.866477 5768.847227 5139.995042 3785.307702 3929.263896 6140.685931 5543.352283 6420.378321 5551.645478 6676.144707 3562.017363 3750.207964 6954.003198 6681.650964 6853.175842 5416.953214 5880.885636 5150.321617 3825.016363 2926.434796 4658.332949 6041.756727 4107.910727 4633.102196 5456.518293 4823.683163 3468.138594 3853.971351 5129.184019 3704.829439 3556.171756 6588.731347 4166.525884 3790.950007 6207.604352 5878.366928 6620.804727 6791.058749 6745.25303 FFA(22:1n9) 184.6885929 137.0438145 74.09186517 219.0031025 98.28762987 119.8716934 109.746418 114.0426487 301.4451433 103.9304934 184.8626156 159.0416749 74.9816347 124.5661724 578.4739893 148.3788131 100.4831466 80.37638955 118.2831055 141.2149331 159.9742237 142.9172899 160.6334084 100.3304671 77.8614619 77.13096697 124.0014417 127.6743009 111.4435949 101.0052328 78.7329683 143.8205583 85.44829832 93.33526229 114.7287719 72.07059288 112.7518813 67.74488622 85.73369845 83.5522861 89.07633989 117.7545235 105.4786758 54.82983898 70.68617129 97.1225619 90.26598076 141.588469 153.2901875 56.30987858 59.18683773 228.2423195 86.43069449 104.7161053 119.7088392 102.9632503 134.2420126 72.74542344 79.38492713 107.000099 69.45984877 64.83356591 86.26345776 104.4490333 107.382501 131.1637735 106.0680274 78.76865353 64.30646503 77.13010421 82.70610407 127.7007124 74.46392482 80.33743386 62.22701687 86.84733598 161.5884317 77.15353793 183.8285291 190.1930787 89.40804556 106.7331417 74.47045887 52.57879938 60.99630212 138.912801 94.51066724 73.19757537 105.8174158 67.35669135 70.37282626 118.2295955 107.4394931 120.9700818 113.6874487 105.5738208 FFA(22:0) 54.6414987 96.71691969 59.71547933 61.29048776 68.01243366 60.78346693 55.14607609 83.36333145 118.6362646 64.93465982 74.64352174 80.37255682 48.3949794 60.61329026 66.6177659 52.01159839 68.3974576 100.5021162 66.15571229 71.0793413 121.0015098 53.38483844 58.90889263 50.09542733 42.80362902 55.81031931 47.40639537 58.85923853 50.91115416 87.4689846 69.71162684 91.13930966 76.38747438 57.71682237 48.60581499 54.64992607 57.57992121 78.7982149 48.93664094 81.95508435 55.18150357 60.98608321 71.30494854 71.75044304 60.11936835 49.98179895 107.9098637 48.56308842 48.8290401 86.13094713 28.26915354 94.33740609 51.57372464 105.3600251 47.80792327 54.75254429 76.56649741 50.24932694 74.31489257 74.55063022 101.5211654 101.6277761 104.430376 80.24420426 113.7180583 282.0987556 68.20971008 60.96636371 58.77869596 98.17893312 123.7167627 576.8774154 175.9934089 89.78224088 43.58111666 81.76278979 126.8613221 65.76276382 85.33262073 194.4650528 64.34140006 85.25582918 179.0317359 79.5819089 66.78513081 32.63836506 92.97701332 83.24715492 60.63462278 53.73454778 53.58021358 76.16185272 85.73040927 72.82483087 71.23801527 61.63778557 FFA(20:5n3) 707.2310942 367.9495186 239.0417032 628.8498011 262.4481456 1203.498259 483.9074155 442.5245627 1515.837669 524.9061262 319.837373 361.8143308 442.990854 364.5689922 329.4415448 695.7689903 319.6405644 220.9208754 533.7554123 221.1552281 266.9171136 559.3558238 284.6197097 218.9624874 401.6834947 188.0478648 250.3305308 357.8684966 540.7294736 261.1893304 262.3219645 357.457008 427.5471607 1582.700126 144.6534822 436.9776631 529.9303963 234.9968783 233.1384383 378.0688101 393.3377079 172.1531732 917.3099245 345.6077874 599.9999569 260.3706309 121.0345319 855.8305558 258.9454298 246.6803487 384.7650612 1657.620581 184.9058661 559.7950562 290.2064843 557.1637285 455.8357718 375.9312634 441.6154722 276.74944 547.5140897 167.2393856 440.8711049 1009.771859 264.4088322 556.5551212 146.5516267 141.1756416 130.9635076 349.5410978 209.0743052 351.3496176 297.1542497 468.0566716 145.7700323 378.3986601 233.3711661 69.49081279 237.4671111 274.3571153 240.9949034 286.8133607 273.8017579 344.1492976 367.1192193 338.2193632 122.9736662 100.7623341 328.1718088 180.4942234 382.8785581 443.4052138 428.9463606 426.7134331 467.6036321 506.4542715 FFA(20:4n6) 3914.872567 2066.688584 2734.640487 6465.205071 2461.678774 5207.779362 3006.675575 5565.836043 8154.003738 4853.930332 3130.898404 3232.817433 4770.448387 3543.167895 3782.008309 7839.563273 3555.929904 3024.621858 4623.277693 2985.995364 4004.032866 4688.673296 3780.60553 3385.349088 3608.014015 1758.644515 2563.85909 3652.165785 4791.232315 2930.770147 2692.569774 3409.143738 4310.038001 4067.678285 2354.993112 3924.306902 4200.703615 4765.880342 1908.140488 3028.802842 2812.628299 4396.10593 4590.335973 3798.591766 3619.980993 2946.235871 2023.438777 2756.090344 3700.687536 1437.150883 2833.946 5382.90728 1194.961155 3238.426051 4108.99176 3474.381647 4084.229414 1672.105955 3279.6613 2801.669025 2446.358749 1611.640455 2717.311352 3801.874567 2969.910538 3797.934873 2877.154859 2192.614945 2443.681143 3442.763447 3665.181834 2912.693926 2294.25131 2828.628491 2376.301859 1387.264859 1260.726343 1327.810111 3350.149278 1744.648303 1503.745727 2083.965202 4508.400609 3267.897291 2630.209229 2719.376602 1710.719064 2925.204569 3414.96351 3235.053249 2130.8294 2972.21548 3302.950565 3382.529596 3453.918979 3709.458135 FFA(20:3n9) 56.2117701 43.03951344 53.34166211 108.5340117 43.65487579 90.62412026 51.66462666 96.94335904 185.5802412 92.18269082 80.04594394 90.02618917 84.87052785 74.60348527 84.00434397 163.4650995 45.03063157 41.55477194 113.7426137 41.14857882 74.77072686 79.42414245 97.66451444 75.89272423 85.78445686 34.82391218 52.56911353 88.67431896 92.44142708 69.8711948 39.75429382 63.51513254 89.54169441 72.49875915 49.44421629 32.05276061 72.89578162 43.95026611 43.25743165 45.90564517 62.60682624 54.36362114 81.23957225 32.52727852 39.64755991 37.95077028 47.40611179 40.20080636 111.8792366 31.66880428 48.43552657 135.5734184 35.92661911 81.75590451 93.67181195 89.82683019 94.33551949 41.14893857 77.57634007 81.6749276 35.61434659 34.75587866 62.44009632 79.52127352 68.11329154 40.80133634 44.72463844 39.29848437 38.27056848 76.41905654 84.68774014 41.98379429 40.18201119 67.27232464 36.72850095 36.58340228 35.21478921 38.06208778 69.04910704 42.61394372 40.20137483 70.4138977 39.57327933 71.19370636 61.9251699 111.501825 49.14015916 42.61394372 66.26595574 45.2418334 37.27470866 53.03894726 55.15342864 73.93883136 67.8912628 69.53398855 FFA(24:1n9) 191.0945997 147.867166 163.947415 163.9613347 183.5924269 209.4091887 191.605359 201.8014649 218.319243 183.6621865 459.7627465 303.6113495 136.9864873 257.991397 476.8963304 219.7542729 226.6000029 167.6381071 237.0448281 208.1694207 174.4253549 124.5927975 201.0386997 160.3843582 113.0327915 139.9389256 196.8920886 192.1725827 153.6501401 180.0791089 154.0117213 266.8116025 131.2836096 155.798757 176.9228672 150.5427571 181.477071 170.2402222 155.4613477 150.950699 165.7012403 204.8990738 143.0418559 141.4719729 120.3534112 212.8423024 194.139227 206.3744566 215.9897378 134.9414149 71.25824801 214.1889627 132.7202909 213.4267055 219.5526309 169.255578 251.2162265 178.6892611 176.0880857 157.910258 120.4792809 140.2451322 145.730711 165.2318024 155.667186 141.3791478 145.6837915 126.6722295 98.99811549 137.0123728 122.7042906 196.3158786 125.638271 152.8134717 124.8222916 152.315179 138.0075631 145.9663273 161.902302 141.4058012 102.0792684 137.2135495 173.1540161 118.2851111 118.7552747 125.6766358 150.846522 113.9530927 133.9403455 140.1372446 105.7491621 146.70604 130.8425032 141.4728375 149.2515856 118.96737 FFA(20:2) 865.193406 1495.491457 1139.220769 2073.057162 763.693578 2092.388246 1535.456239 1842.175613 3749.347046 2131.71791 1753.425361 1526.278307 1174.268478 1736.565088 1366.95696 3285.210299 1235.411098 716.0467881 1987.22706 1998.206716 2792.369366 1579.861769 2577.562293 1153.263237 1428.056865 533.5149162 830.3554438 1314.124404 1779.030926 1256.214536 1108.10169 1493.459654 1414.97238 1378.707632 1730.269593 1165.992906 1166.106815 1337.359977 1074.176769 1267.775214 1112.697851 1699.556795 2082.559282 579.6241912 1015.787857 1103.079235 675.0510476 1149.299508 2250.573033 525.9555217 955.2167141 2684.914902 418.7301989 2125.597766 1778.870876 869.0907552 2444.228023 589.3174726 1130.856476 954.9560396 438.6511164 467.0504665 943.145064 1192.737494 1256.829285 624.0950048 1357.934277 467.9866417 495.7464613 1172.624456 1309.540466 766.2080324 636.0857637 906.6666448 945.7780734 472.3761171 287.6940838 734.8180411 1132.25603 441.1255143 679.7879263 828.5314277 686.7844869 482.8903443 479.468137 993.1494942 408.4055349 369.0838883 1182.91228 522.4576071 572.2484494 1146.744506 1136.345926 1130.762752 1165.635831 1180.571702 FFA(20:1) 412.1734666 424.9760157 236.2328819 531.7909234 214.9482373 429.1386723 396.7884635 393.8320993 1160.19663 520.9269333 449.6621914 515.3184247 275.4993903 420.746897 590.5725576 698.7268433 293.7507753 256.9437393 493.5054983 480.8265984 652.1224569 480.370582 717.3697917 350.3141293 326.715889 133.3817608 226.2026015 401.0149027 426.3723309 352.8626781 260.747758 456.9009114 408.8126301 379.2153598 478.7522969 311.6364588 352.8895609 328.4124397 302.9229854 256.4178834 325.9427738 493.2977612 471.1127768 144.3057378 236.167582 298.2827595 238.2151728 334.6544626 692.9491576 149.6214834 224.2288637 854.3614092 197.6874773 528.5868932 539.1053803 226.5113042 584.1901416 182.6350659 277.968688 320.239576 132.1947241 128.5456625 262.9789005 323.8365667 299.0836566 248.1575321 364.6861016 173.1289005 122.2845111 207.1474715 356.0091592 248.5748264 165.5928548 254.2085325 180.4588359 171.527487 135.8581563 196.0517742 318.2171033 170.3130416 219.6955713 322.4696196 199.8901208 126.4376417 112.4250164 364.4308489 169.1996155 101.9208947 249.428148 125.4538278 161.1362656 359.784574 311.0282057 312.4151149 315.9241017 309.3305981 FFA(20:0)-isomer 629.2167096 184.9716542 213.1096412 325.2303609 387.5407827 356.5040004 131.7172034 235.0731575 579.1737291 168.3872137 227.0224766 254.8107285 243.3001218 316.9559144 290.7474491 260.9041715 145.0835424 417.6590586 274.8409142 118.4035536 239.0241639 252.251764 225.928375 278.0188595 382.9870632 120.1589461 163.263251 153.0396145 246.5632097 118.2964511 534.7668881 361.4912686 284.0724743 315.4707056 145.4572064 229.8748286 237.9568593 136.1406199 253.6381453 239.4525901 203.5925143 300.2112163 285.3820296 232.1638724 306.4567137 264.0090088 976.4829927 479.3505358 135.9031435 372.1685773 236.9130023 336.754733 193.1592172 155.5300414 174.4647621 281.3675967 222.6265778 259.0985073 203.8434087 422.0487626 335.0984973 291.4939983 452.4118786 453.8828711 485.1155844 165.5075641 394.3982403 144.8643327 168.9391788 294.6669219 309.6991956 219.7471059 355.1389481 372.120145 311.0844337 646.941592 559.2303652 335.8522722 753.6205408 578.9340658 247.5054006 799.8021506 154.1059141 259.1228872 291.3008861 142.7223159 220.382805 132.9199547 347.0755885 383.4989389 763.8367327 250.2965462 288.229747 304.9833571 282.2661145 248.9757736 FFA(20:0) 248.1298223 187.3647901 111.2139123 195.1612827 387.3456359 162.1602689 160.1151307 163.509156 573.2316209 161.1006087 195.5419266 224.9894758 146.55025 126.1080528 207.6232352 178.2063134 138.3910641 132.3757159 149.1296179 128.8543037 266.8349558 119.3890349 171.37906 122.2977612 151.4577591 87.76914426 132.3219011 149.2663576 129.4190991 155.2818707 134.3247102 166.7084615 201.02997 150.4261088 166.9020071 140.3709227 157.0438024 150.0626417 158.5760569 119.5698592 112.9835026 239.1467868 174.6086491 124.0148987 160.4857503 131.3940179 232.5562595 135.7707537 169.8779997 134.5785309 80.20215739 266.8224975 119.0326233 169.5741484 166.4944274 98.16814933 102.536017 73.3790898 133.8455817 171.6991698 133.5199716 110.9167914 168.2766809 208.1369311 231.6592181 304.1010828 215.577631 130.0713194 76.6688242 148.641515 435.4042086 543.0595925 210.6481055 327.0905737 101.1852147 133.6222284 154.6996819 133.9760597 179.133496 157.9949915 128.8917137 184.37453 200.0606463 116.3409868 105.9849841 128.9767973 155.6791595 108.0140422 91.95391282 106.2654481 107.8267458 148.90728 183.0006369 186.7288097 186.2973413 195.8977928 FFA(19:1n9) 161.3941952 229.10432 172.6546751 442.3764574 172.3217839 328.8885564 290.9000184 310.8005354 994.2940805 362.8071327 236.8929414 320.285422 271.239522 338.8126002 347.6362032 568.6402761 239.0730325 163.4645507 383.859759 297.2108731 487.1708677 418.826839 515.5827674 237.2300756 259.5570325 84.27693703 129.6180233 313.9000258 347.6883343 231.8617107 176.9943091 319.9351437 293.5488191 317.3640982 256.9645857 259.3327018 218.60516 173.7271667 149.7328918 221.0852292 188.2188684 299.7134977 286.0922197 128.0436036 186.4409158 185.9358174 556.7206429 266.3886463 445.3431595 109.2706159 180.3449241 590.9186414 78.18096799 354.0324582 331.8724308 179.9921809 397.5247739 136.9394201 248.0383617 227.2084157 100.5921569 98.36906707 168.5994841 282.9013391 236.6438133 123.2430523 278.1077728 83.02096781 77.10851598 124.6333391 278.5085132 111.0621493 131.0882001 181.3206785 137.7328976 138.6488358 66.26201557 107.6575723 266.2578823 113.5304624 103.4785462 264.3203385 138.3357341 98.43637978 90.46213341 373.2307403 76.90231019 46.44354009 215.4616715 94.44744608 125.670585 203.5723344 199.0260266 229.7308528 235.034458 237.5094292 FFA(19:1)-isomer 188.2096984 257.088853 171.5878246 467.5070916 168.4881732 360.7752772 296.066862 322.4117897 1086.81415 384.5559375 243.0737419 394.6100171 287.634234 357.2781722 366.2990236 614.0845409 246.7040919 194.8034204 405.1145203 308.8757236 525.9567041 441.5428358 546.8958265 243.0290958 309.9509942 74.98191897 149.8779315 324.1652683 361.568459 240.806876 221.7229201 341.7400311 312.4884932 334.0992712 298.8406397 268.478133 223.9874108 205.6556693 174.5991279 233.6039729 224.8596387 315.217929 295.443163 122.5222186 187.3595213 190.7342292 632.3131987 278.4374479 518.8388328 136.6506831 179.8078823 634.3436308 90.85605457 419.9791815 351.1457429 179.9329794 442.3281506 135.9972227 251.2472698 240.8125676 94.62569858 125.654394 203.001556 297.600735 299.1302731 122.0654081 369.4396754 100.8310519 80.73204798 167.3091175 396.0569587 126.923703 126.3431766 213.3329818 140.2558757 174.9510885 88.27918657 120.1799129 272.0187588 143.1716088 113.4314567 336.8030242 133.5615817 119.5420801 120.3438328 443.3250148 87.24642273 41.66024947 224.9272084 87.2666728 154.8531351 250.0505351 237.3236966 238.4519521 244.3235188 244.1075701 FFA(19:0)-isomer 130.8258239 108.6690966 104.9006067 113.5886131 112.5480548 117.5939892 113.6485067 110.3502439 127.0808536 94.82600599 125.6768755 97.69558462 169.052542 120.1074651 138.0733091 125.3310438 93.02673577 151.1939574 186.8969664 95.0578085 103.0699423 163.1964096 116.5428186 275.9356819 161.8535545 111.2596841 113.2348583 127.7484559 106.4510576 96.7756308 165.3997708 110.0743658 130.9062822 116.983179 126.4180714 180.3844354 133.0182434 129.8072424 153.9007559 107.3649894 105.350333 129.4001475 99.35477599 107.431659 146.7123292 100.8532387 205.326699 128.3147235 103.3525621 107.6381465 121.1143671 280.2436815 121.491033 152.0423951 129.8818021 146.5305651 85.85116927 135.9451404 166.391116 175.4893505 145.0858429 217.5726467 163.4161543 149.3528635 162.4626451 116.9538387 197.189 189.5566058 109.5658617 145.7882632 164.7812932 119.3749445 116.4272241 153.3444693 93.21960011 202.5799156 358.0762725 105.7932916 163.8018836 220.2957277 96.73556041 154.2136338 100.4525073 100.913767 117.4167256 215.3995616 105.31545 152.2109206 210.6815929 101.2336811 192.7071632 121.7614288 116.6960804 126.3550421 137.9887155 141.215237 FFA(19:0) 72.34491606 86.76806805 51.48116688 79.8170126 65.06209352 79.31012949 64.63808097 73.39267277 173.3250548 61.29054469 72.36552281 74.39022323 88.16746669 77.47880397 85.50670418 97.2719357 58.6760152 60.13692902 91.77744318 56.95505432 98.95021261 67.53766921 78.49868815 83.84741456 58.73972658 31.55513359 45.10104671 61.11986881 72.16189653 49.38576546 78.60702993 78.60300253 81.8941925 73.94998311 65.33421118 59.55548899 59.81211834 62.52788988 77.57201618 48.92915942 63.24256942 83.4476934 74.17800125 52.44069929 71.34694191 60.98026733 128.9685559 74.7153921 76.11635224 56.81066486 54.42991976 123.8234881 51.93938683 98.72402851 67.50028019 64.18084448 56.27254959 46.31978222 75.0077461 80.36409376 48.19883779 84.99926877 84.38823188 106.3165985 78.09595271 60.43647468 98.62110164 65.71723045 41.4662997 56.29341664 98.94371653 58.98884527 45.51488341 69.73115107 51.93471153 62.65338339 91.30293112 51.74809603 77.32436743 52.61649199 44.04873604 183.7910848 52.47456094 49.20884247 47.41824098 110.7219059 49.58193944 36.08137013 67.61280318 47.95577341 51.405327 58.85656525 54.42685563 68.00760285 64.93405055 71.29410043 FFA(24:0) 89.81299338 121.6043746 90.55868957 70.42579698 65.36025743 90.1795399 64.74518116 85.8435153 98.88993722 71.5941837 108.631053 106.7219967 71.95871814 76.53029305 85.50580369 61.26648626 86.81277427 83.32985461 93.94931919 61.81205919 61.61751065 60.0639872 54.79057311 45.47642852 45.82797295 61.13831145 65.9877516 83.26070968 67.1771126 111.3465548 75.41203884 116.8861831 107.8080505 63.32286828 73.50760816 48.44826496 69.38220427 75.54899363 73.13079928 77.0630188 50.00099608 87.29653877 81.0417419 84.60480368 71.17693851 66.54053398 166.37513 74.42163293 67.90727791 137.4874865 20.59701442 98.75953061 95.96603015 93.53268306 68.92296892 60.1430788 90.93103562 66.54360165 113.0160987 107.4233788 111.5919969 131.5486664 151.1708914 130.9937992 173.1684063 360.1437837 122.6838316 99.68491413 100.8853361 118.6158913 161.579863 804.2694505 228.0179216 111.2358246 69.60418076 65.46216474 171.257273 106.5472857 104.1919709 197.2637629 130.9531294 125.2154219 237.1038969 111.255182 103.6864994 86.3317276 126.669299 129.3631686 67.48372073 81.17281694 65.58762633 100.1457472 84.62499348 86.88983059 83.66163052 49.02959738 FFA(18:3n6) 1563.700185 4741.492902 3918.408764 8298.302204 1261.389291 7561.138164 4413.610955 3454.98041 9009.472443 6820.321471 3081.039841 3816.29388 4098.724086 3543.589608 4624.22328 7077.965598 2657.867898 1573.514017 4773.37353 2938.746693 6946.238873 6182.76624 7857.419214 2946.924315 4888.899793 863.0494738 2769.053079 2629.409464 5370.943871 4583.025919 3199.548395 3289.595616 5461.183461 5721.421457 2614.894989 3376.613441 3173.251612 2752.577626 2173.615898 4609.067417 1994.310726 5466.637907 8177.002387 1560.954133 3173.281007 2754.989704 2895.251947 1993.563668 6676.051147 1792.414067 2812.15384 5929.077999 1100.757263 5988.874514 4785.529333 2263.304795 6446.655865 2036.682368 2975.869356 2714.901298 2371.848143 1301.707178 3542.386709 5076.789944 6892.4338 1054.026817 3465.135634 772.8146032 887.5751143 4250.698847 7311.964244 4047.81986 4936.788041 2435.574177 1505.884765 1150.86328 2485.545308 1255.521743 4263.42861 4676.620147 1234.550582 3179.25281 4266.094385 1088.248085 801.3185023 2317.457717 692.6317281 1322.643322 4712.414337 1341.846022 2064.333184 3573.219958 3593.208123 3429.85035 3437.135357 3509.572462 FFA(18:3n3) 1729.856946 4287.029959 3805.400087 7923.845124 1302.92047 7341.620124 4325.428131 3416.814125 8500.093391 6656.760884 3098.251395 3815.258998 4041.971844 3471.094669 4674.642592 6911.86345 2721.897564 1574.043528 4705.354315 2969.485999 6735.17782 6047.119991 7469.538873 2981.2189 4101.871079 854.3477453 2742.108113 2584.792362 5282.102245 5403.372206 3162.92696 3305.097553 5362.096782 5715.425705 2626.46657 3434.484053 3158.893006 2740.470373 2405.406643 4630.147208 2024.022424 5407.524636 7896.725772 1524.958317 3200.876142 2791.336406 2997.093959 2053.723978 6499.769034 1573.992982 2846.729353 5775.085446 1270.72734 5877.588409 4579.571868 2255.950196 6260.267733 2057.184456 3038.725325 2779.623722 2324.552765 1266.607032 3494.389836 5013.432122 6610.605501 1092.848468 3464.726518 770.4858444 858.7552832 4265.912279 6955.708133 4043.368794 4879.743521 2404.712594 1554.574552 1144.006086 2477.902632 1236.649529 4261.390016 4627.101688 1244.348849 3124.800826 4296.037045 1047.638908 825.4067392 1955.459155 694.8691727 1347.650393 4607.056667 1314.416422 2054.739307 3513.109827 3513.16425 3545.696132 3488.172871 3579.533593 FFA(18:2n7) 13057.57192 24496.17892 21147.98103 35278.32275 11637.98386 32189.87711 26032.43072 24300.32187 38727.08968 38281.94951 24075.94054 26147.85088 22322.63649 23752.65841 19292.42697 37384.6349 19626.40953 13294.20194 29758.86728 24017.50015 43099.72804 29040.6085 36550.24668 20814.92015 27680.79282 7421.190693 14935.74552 19479.49823 34091.40832 25661.85913 19492.319 23557.49695 28519.68619 25393.26664 25255.58406 20145.73805 21098.0369 23361.10283 15176.93628 19815.57 15161.04744 28040.5442 39699.60625 9421.271145 18585.10174 20192.28078 15858.57892 16798.33037 32210.23449 9798.761981 16844.27219 38180.32795 7951.329214 34115.15017 25412.98401 15251.12812 26922.07144 12451.92492 19929.25458 15919.9737 11394.33622 11871.90599 20269.95324 25489.77565 27541.76229 11126.79681 29704.78601 7304.485546 10129.61384 18861.17285 38051.77832 19311.13509 17397.07482 14485.89907 14804.09781 8661.061688 12398.41282 13648.92981 21860.52367 17688.36678 9997.556748 16445.64576 23198.31528 6913.546091 5674.444452 18720.5551 7481.208932 7185.256036 23743.07 8156.97869 12767.46187 20645.34689 21300.14326 20615.20833 20685.12235 20206.35252 FFA(18:2n6) 23040.56879 42071.54202 37106.79071 59919.70415 20063.29453 54713.98157 44640.10495 41485.65929 65256.08089 64769.37337 41821.29806 45160.70756 38293.40447 40120.04828 33177.06511 63073.48591 33097.25951 23095.52158 50960.26068 41581.45719 72935.98172 49846.54029 61917.79276 35398.61388 45422.07248 12992.90589 26025.11963 33512.94904 58301.95315 44187.6258 33968.43932 40786.92865 48566.43843 43598.23376 43239.09585 34359.78524 35720.38562 40107.38574 26166.35304 34387.02819 26267.10126 48260.84941 65804.73766 16579.04358 32481.19946 34773.67748 27454.79347 28806.91843 53935.14753 16982.74398 28882.55735 65062.74933 13351.91612 56875.95547 43339.66358 25951.11441 46775.96254 21376.02314 34254.8129 27673.10596 19685.05389 20575.63527 35141.2399 44339.93667 47456.41817 19320.33654 50515.48835 12405.61083 17255.0195 32146.11366 62637.04614 33342.69203 29309.6246 24347.5559 25677.86046 14665.87705 21038.57982 24041.7084 37331.81128 30195.40658 17094.4942 28763.85637 39481.69857 12198.72328 9993.564668 31341.51862 13187.55533 12470.23979 40067.39188 14180.51948 22194.90298 35815.2838 36457.37716 35886.6481 35194.74256 34681.43533 FFA(18:1n9) 83898.20193 130239.6614 103367.4403 182367.6657 73047.53755 147889.9197 146250.5257 141100.1101 245459.0566 198337.3344 126977.8668 168844.7544 127312.706 136226.5924 145356.0114 210032.4696 106862.7051 89549.58133 167017.9142 143626.2204 212223.6334 177210.0478 221227.7288 118513.3175 141089.313 42178.10214 76302.1363 134995.5601 178216.8595 125761.1032 97457.84126 141390.703 163368.9601 143426.1698 152208.7615 126389.9443 123469.1247 113670.3098 83111.82071 114358.4126 96364.07209 171113.9405 162983.2878 51541.21623 96077.73611 103824.1716 86037.43439 99023.4428 196003.8632 45101.52194 85997.25322 218789.4806 58693.13444 177981.6232 158367.0745 96900.24227 183576.0152 70934.11954 111862.7254 104680.4017 45865.27706 54988.62663 103270.092 153917.4387 132352.7855 70234.99517 152603.7673 53089.19494 49894.36339 76579.52182 158508.8555 80058.6499 53061.90471 77843.6779 69865.16347 59850.75628 41159.72099 66823.64321 122464.1367 63574.65708 61044.96253 115276.8267 86022.65236 50129.93904 44770.81153 142654.0743 52528.97451 26421.50583 113688.6943 37020.89358 62685.32246 113848.3067 116488.2432 113591.1265 113230.0558 111798.0696 FFA(18:1n7) 31824.4062 49918.44773 39586.43228 71320.00536 28164.74425 56868.27229 55843.14803 54526.45322 97125.10325 77167.54805 49065.34418 65881.59764 49084.27551 52781.72494 56293.04712 82118.55376 40753.31856 34367.44046 63811.9791 54986.91837 82111.78161 68073.46995 86272.1639 45898.07868 54922.37861 15818.33515 29275.70776 52262.74401 69469.26868 48413.69238 37143.35247 54997.74644 63207.03317 55327.41235 58512.44413 48383.39901 46564.15625 43712.8811 32242.10086 44113.25892 36791.05297 66515.62146 63281.34068 19633.45067 36753.65669 39806.60528 32763.68255 38223.4241 76608.75341 17213.58001 32854.52423 85606.06864 22366.05644 69031.42911 60582.40789 37123.41738 71559.8409 27093.40627 42271.15219 39733.65929 17616.87502 20812.85542 39794.35532 59061.75776 50918.51053 26920.31663 58990.83321 20445.59936 19110.45572 29475.90371 61375.21918 31061.08694 20099.78927 29677.74514 26545.99744 22567.10881 14588.64772 25440.24548 47246.75349 23957.29483 23141.2475 44010.26862 32600.6388 18685.09966 16871.28806 54862.52181 19842.16942 9804.255409 43352.32317 14023.62345 24110.37241 44071.07895 44336.27947 43475.03254 43178.13839 42915.55439 FFA(18:0-DC) 123.0044245 115.0239128 112.6642618 173.854524 172.5690418 208.2630035 131.597625 113.7876725 290.4070807 225.0851302 434.6732403 253.4954045 113.0939823 211.5098956 256.1422299 466.8379457 184.523781 79.96780337 190.8130745 113.2957387 130.4958165 115.4676388 204.8063227 92.35681922 58.31076467 132.4899901 58.09094429 87.08408623 237.0368277 180.7027021 219.1585061 293.0381945 67.64492541 100.363079 165.04757 82.29333892 94.5403513 164.2567973 142.47852 85.94111862 80.23020208 337.6056816 98.04627086 103.7483551 89.34233537 99.47822305 192.4457206 159.4802375 275.5713286 158.7913177 54.5159345 142.2646066 44.94197133 320.6323824 115.8342604 69.5876667 86.69310371 357.891407 101.896949 102.6517454 120.1640338 82.80772362 72.90386024 202.811758 219.5099531 109.8607253 179.0806054 166.8205363 54.3295265 50.8484642 102.5156656 93.28387919 134.9567596 57.75158937 93.92499265 187.0186077 152.3131277 65.09449231 158.9072151 150.3570815 83.33473297 75.95457845 98.59977912 84.04430532 97.37940056 140.5548753 79.65290392 60.13136915 113.5846932 133.0503556 106.3376337 106.0722488 140.389062 140.1466087 145.0627635 134.7355995 FFA(18:0)-2-OH 183.8385687 159.6310967 204.5276255 223.2799238 214.8946528 270.5910082 203.9397825 225.5180786 354.5650444 205.315464 337.1503514 186.0221033 215.9771469 208.4435202 230.9164933 292.4569189 216.9241122 184.4940741 190.5267362 261.7661201 199.5649841 259.9877569 266.4488498 164.1150363 182.8347822 156.0882764 149.2107438 210.3395088 230.2585974 221.7295855 203.3462538 162.2174795 194.9634978 205.4228015 209.9424266 190.221064 132.3843615 187.545048 171.1531417 195.7188256 171.1811949 216.7045291 207.1044564 196.1742416 189.6110162 138.030964 343.7432829 252.7253737 235.5321947 208.5399227 196.3370774 237.8221944 157.0804039 292.3308796 218.9415999 163.849272 197.2424218 170.4967573 210.3349402 153.7680625 174.4272229 180.1345728 206.0012613 268.6778391 237.5190055 142.9195117 227.760155 246.719443 170.4480718 181.049993 255.4974934 221.4833667 203.7506465 204.9037458 171.6088112 194.8177797 160.459466 155.7639002 197.4979732 166.4884438 129.2744531 261.969316 179.5665876 172.1568761 189.3844698 199.3895494 175.9326818 172.6946479 216.7624441 165.9131296 173.3365268 180.6052539 190.5053572 201.242912 196.3534525 214.4634199 FFA(18:0) 19395.42455 24504.33136 25925.56152 35164.265 62531.80167 32904.42543 36003.89955 37221.92881 58212.65434 30867.19573 33062.06301 44178.30938 30565.08614 34828.13654 36060.27286 44677.43431 30220.61927 24806.3369 34740.80159 34336.61546 39740.16054 23024.14657 39977.73967 26074.19415 25343.10261 19728.57278 22061.23237 31303.10471 36717.39843 23077.55535 30932.79901 31142.90343 29937.01396 30174.07454 31293.21291 29402.58799 28216.88462 27911.75161 20320.18183 32219.40908 23342.94315 41507.79817 33707.1924 24731.8796 29327.75541 27518.71908 30208.71736 27640.75559 29035.99658 21119.17882 24519.86792 48131.76332 12055.51188 35696.71872 22785.64793 22411.80056 30702.90899 17946.4011 26777.25293 30274.34817 20559.35785 15328.77843 29946.7573 36129.74635 42465.45404 23089.34332 37064.94611 19824.49748 17007.67456 25258.64864 56855.5075 25030.97211 18404.64758 52458.15606 23971.29713 26259.3906 18286.08233 15855.03286 34162.81038 17600.46808 18090.20885 21418.5181 23036.15476 24844.37542 24223.42982 23862.03743 16705.02162 15759.02146 27298.27378 19064.04189 19917.10398 20029.17413 29208.31649 29819.66275 30268.19265 36653.96687 FFA(17:0)-isomer 607.8711534 1030.291786 870.932337 1527.36459 862.6704621 1144.168942 1104.175302 1324.784925 2156.447272 1388.44162 982.8575349 1330.223974 1023.839179 1362.488043 986.5087419 1688.904081 1043.323732 733.3323492 1254.71443 979.1346177 1602.515833 1467.993096 1457.138237 842.6140209 1177.06296 418.1735198 629.3837414 1065.73183 1299.31116 862.8120181 849.5001789 1421.824736 1148.38054 1255.419291 1064.963744 935.0333707 787.5206767 809.4787741 707.1493687 883.8012159 734.7328398 1122.438741 1412.082103 645.3991514 845.4487458 750.8905917 1234.83293 936.8163654 1436.995093 583.5191918 889.043087 2201.359451 469.4931882 1553.72221 924.4095901 883.4611623 1282.496741 592.1666895 975.2278327 918.5186773 511.8268731 548.5165665 1009.837503 1319.664936 1241.392139 634.1544755 1400.585048 553.5766662 494.3560811 801.967353 1543.914406 611.3523392 561.7806104 900.5579939 627.8112013 681.3434047 468.6600845 537.9442087 1127.980628 658.7900193 532.7878712 1202.638263 652.1419884 557.0765231 542.2362121 2103.013184 449.2057073 315.4204017 831.8099446 457.7612538 676.0466847 922.0951318 929.1350224 915.2487426 961.2638588 970.1896304 FFA(23:0)-isomer 60.57312602 76.17892636 50.58024071 56.92087616 40.49947565 41.26419651 75.69954021 45.94005755 133.0123184 65.22814703 94.65058843 25.70690512 127.9202681 61.03363655 81.60419198 48.34446085 29.71344534 61.35210393 91.51032987 31.14950609 54.80737 89.79183499 96.75554182 159.9219106 55.09096426 89.36317895 54.89006506 39.62021243 44.07859994 64.80880084 146.7274028 46.87328343 74.08025166 51.88746013 70.87260441 73.36709577 68.5045654 148.5190719 82.20913603 57.92600094 43.78151448 123.1639281 60.34805648 78.42783136 80.07633643 83.34174289 155.6263576 57.5060839 43.07969746 59.28583012 53.43553146 107.1881425 88.69120796 46.78616383 133.4023965 76.16620527 14.81461935 115.388985 79.58781997 84.07827919 110.4601608 113.0469503 106.0568275 89.78541288 94.18245207 66.88322453 173.8507919 144.4691618 49.81948021 94.55375292 138.5016953 146.1453708 163.3534371 68.18307137 56.34052099 133.3654205 209.5876331 76.74538482 138.2453897 116.7127302 54.14296961 67.977779 67.64970929 69.68357129 55.96070497 72.84356261 75.49475684 124.224658 90.5265027 42.3443828 52.56403592 60.93395468 70.22489062 79.16750881 79.98647201 66.2827002 FFA(17:0) 637.7962921 1138.632046 957.1230073 1682.186705 950.8966803 1265.882648 1224.430602 1465.100615 2319.137866 1534.01356 1084.384563 1471.014499 1132.77906 1509.68808 1087.235919 1850.847154 1152.147233 791.1682204 1388.47426 1078.765665 1762.451169 1619.226927 1607.657706 920.0069361 1302.584083 400.2739975 664.1764568 1177.58112 1439.128798 943.7326463 929.2058018 1573.852475 1271.72789 1389.249168 1176.710866 1027.887765 855.9679116 881.7556244 758.6449527 971.760023 793.9565015 1243.882571 1560.807962 685.6808673 923.3418589 811.1827275 1368.087195 1029.952151 1589.642724 609.6516617 974.4200446 2362.69755 467.5414609 1709.966833 1018.612296 967.9015761 1418.95401 618.4693456 1077.541916 1011.251259 520.3646966 564.439536 1113.963472 1462.842931 1373.812168 670.0119448 1550.007117 570.7265877 496.7496258 875.6766117 1709.504631 642.0725461 582.520822 1000.821954 662.251785 727.4491917 549.9768734 551.2833664 1249.871322 701.0871404 544.8568671 1332.146358 691.9663944 575.0714147 558.5848604 2271.820357 439.7541031 269.1823273 907.2811036 450.5944707 722.6301686 1012.888716 1022.414174 1004.93834 1058.194736 1070.925664 FFA(16:1n7) 36605.36294 46236.31087 44569.63959 117895.8687 21909.66701 99603.86344 44811.6808 31485.21084 175226.5602 109453.6697 36893.51937 84614.05216 74023.5675 33099.23418 59206.0246 133659.876 30860.57056 26880.11304 100284.7934 44495.02945 119280.8032 93730.68249 129637.0776 46730.61889 72567.07009 12291.95671 28940.88016 66331.72727 98443.30831 49662.3588 34124.46759 50145.23551 86052.95604 70629.64316 58075.24028 59997.0533 56540.12902 41978.97494 25573.94787 72845.58395 30572.32343 51567.11115 53350.30701 12836.39439 39661.19328 35455.09701 14891.31456 50349.62081 107053.6566 8107.661613 24561.26353 102313.9576 8820.877747 104358.1223 90487.1635 39583.86225 107130.7258 29603.06393 47957.09777 24422.30979 11040.94954 13267.03911 26608.91968 74083.86466 45053.52339 13698.55083 51961.92818 10324.25886 15271.21631 23207.65937 78585.22588 24151.44801 6150.602135 19677.51445 16060.7383 15398.38423 5232.031273 17497.90516 39966.21436 15529.06958 15165.76672 43456.83201 20266.01571 13771.97051 12675.12895 45490.13277 12370.7905 6395.073888 54579.8126 9939.333173 20324.76533 47835.7495 47225.37933 46576.17955 45924.05161 47103.84437 FFA(16:1)-isomer 34984.0911 43252.59745 41821.70174 104774.8394 22367.32107 89070.51181 42029.50261 30588.26107 153995.2474 97526.91569 35231.4835 76201.23345 67108.93118 31973.95667 54387.55126 118308.7922 30051.98549 26634.6232 89655.11406 41757.64632 105963.8543 84028.18012 114855.0788 43676.97821 65858.47711 14110.17969 28403.864 60505.21675 88074.13456 46193.97968 32854.15549 46608.54626 77436.58286 64195.12819 53416.73329 55066.67713 52098.78647 39597.52534 25513.23462 66097.59101 29804.51522 47829.27633 49360.21247 14577.59852 37607.62855 33996.54748 16341.81951 46784.0182 95466.42031 10517.8157 24643.80963 91397.22261 11130.13674 93152.20971 81243.50538 37541.23715 95532.58695 28972.37197 44729.95331 24524.51297 13036.14619 14947.32211 26401.7942 67160.69841 42237.13294 15317.79004 48168.24059 12420.84212 16667.97848 23481.69301 71025.27478 24291.96863 8837.611541 20450.93987 17345.81078 16777.1566 8048.986262 18579.6689 37869.49984 16889.35455 16577.44631 40866.31743 20956.18883 15380.82341 14439.14649 42611.9774 14177.86126 9047.49911 50415.78611 12090.36993 21006.62744 44625.77157 44101.74739 43544.38662 42984.51193 43997.40537 FFA(16:0-DC) 19.17197638 25.27062946 13.81144816 24.29084006 22.75297016 36.42516933 19.01180065 21.77129763 53.08715518 37.46641329 59.0024862 59.70471925 11.22757147 40.78596501 36.59382968 132.419561 25.56040104 15.69471471 37.66036256 25.21092017 21.93058711 15.30191829 80.48437279 14.85530954 14.05885296 16.20253645 32.61311312 14.33269232 41.0816393 32.23701685 25.1931312 96.76166269 9.622732795 13.98022975 38.24147861 9.116565593 9.949795708 19.97930895 17.71165334 9.270449003 14.15405187 75.03470744 19.10282252 15.12777209 11.35095113 15.77284903 31.80548432 35.42778543 91.0602696 58.73582685 9.546914241 16.64991328 10.27596697 91.63908771 24.38629211 12.04716027 33.6484312 50.32990418 21.62033144 44.77968091 15.70178717 10.48904346 8.15522271 29.4866093 22.06122604 18.35440303 23.50120688 30.67682693 10.06736982 11.21584573 19.76244568 19.75262212 31.77676741 14.62148288 28.44187974 23.4174054 22.44209038 19.77650503 23.7645365 14.38403327 35.29687804 29.75543759 33.01486602 24.46079333 29.05048404 16.67365353 13.48732642 7.927555426 10.96663462 19.96373304 12.18469587 24.22219649 25.60600218 22.64143311 25.98641939 24.94729423 FFA(16:0)-3-OH 7655.580769 6731.438264 10958.32721 12381.65909 9033.017402 12027.53953 10267.55885 9236.923057 15816.02123 10249.41359 13749.57873 10441.28705 10856.24819 11852.70725 14237.37885 16062.79754 17193.39887 8473.981037 12818.36316 14789.42651 9532.842055 11194.36846 12031.25599 9203.714307 6302.528972 7189.543303 8958.185091 11399.77723 14151.0493 7925.467707 12252.95667 13566.05214 8403.601116 9900.173929 10620.51495 10295.23286 10399.83968 7937.357923 6955.370706 12510.04523 8824.733186 10713.77385 11817.31587 10380.85572 12460.35348 10803.45236 11741.34815 13393.86124 7134.867209 8546.97473 10211.29756 14124.87498 5889.822395 9909.970179 9805.967749 8600.153069 8029.181612 7999.161232 12482.86153 9763.507739 8984.76306 9312.384501 9272.045837 11511.85954 9272.520898 10618.16352 8484.806962 9112.3053 7424.300009 7341.696898 8688.309803 11358.47281 8415.501515 9898.298974 10783.4171 8683.383186 7143.868967 5510.780325 8125.321433 7334.313814 6757.841442 6820.898376 8662.052099 9371.545509 10473.27104 5473.283664 5691.135499 6938.653049 9218.855381 8031.248746 6586.609082 6469.25505 7523.701504 10062.00848 10464.45248 9497.541656 FFA(16:0) 32624.10109 50561.35052 48856.10542 85718.36793 69721.20173 63031.26977 63893.52189 66500.45254 107694.2532 81306.05755 54132.84241 82371.58101 53350.46298 58724.9096 60444.5737 92059.3443 53026.56515 37085.24835 78907.8933 63404.67616 90726.31618 60713.58013 84350.23817 53486.52972 63271.62331 26914.83644 35765.91539 59057.78597 75430.02326 53314.56164 44747.55516 59743.76966 60082.45391 60724.31025 62142.63127 52299.38236 50391.19972 52632.44076 28449.9685 57923.76327 37230.93082 69458.89683 79466.37146 31367.03784 44237.64259 48521.17522 43182.25194 44260.70548 69641.18421 27697.4044 37210.75006 108021.9044 19676.46953 89281.06061 52920.45558 47804.65543 78838.61407 30576.74464 45042.80603 45747.58139 29184.32821 23701.77122 54332.71971 84075.67552 65287.88056 33456.31625 64982.8032 28724.7057 25377.92992 44599.72502 88752.80381 41925.88714 24670.08328 55611.53463 37920.64515 37619.59625 21897.1053 28891.53161 57063.35782 30423.8672 25979.29275 47573.09524 37942.61342 33549.05502 36121.93313 49742.90583 22569.25827 19081.59148 47039.2023 23543.08213 32671.30521 42806.04701 51095.25196 49326.15566 52862.91999 54937.11995 FFA(15:0)-isomer 1423.484419 1703.512311 708.2247727 12692.54752 3791.593653 2167.676266 2139.573164 3116.284121 4566.511451 2412.460501 1543.766883 3883.998751 4198.886002 2847.667526 2292.029272 2596.097619 2622.121076 2953.845439 4606.26746 2201.952068 4803.527314 4605.925732 2007.135223 1293.590676 3569.094408 1327.273852 2027.285854 2476.035474 2262.645952 457.454677 3736.919595 5609.841448 2954.455001 2469.983176 2770.690587 3272.770524 1845.062011 2171.412017 1920.179544 3391.486939 1726.970833 2569.791246 1813.064357 1729.901975 2171.412017 14.40823464 10117.72333 3678.633655 1251.709908 4192.886582 1326.175601 6610.179192 1920.179544 3903.38291 1515.50646 2542.519527 545.1794702 1670.240603 2746.013128 1320.698123 1175.391552 4216.213979 2781.709864 7720.267516 9168.670121 1284.377451 11748.54467 1781.90417 366.0103238 1728.145532 18861.82355 1920.927482 250.4591337 2840.804424 2508.043782 5655.215106 2145.276652 1850.89493 3849.542663 3696.79367 256.3331453 17089.55186 1261.900335 2193.208034 3868.431349 13721.5621 205.5148561 557.9567644 2410.455079 1828.403682 4023.379122 3047.175839 2966.552779 3257.181131 3535.662461 4362.016517 FFA(15:0) 141.8040722 277.8257077 175.8923352 555.4667616 206.4965972 242.8304631 191.1755188 258.9095797 333.5993453 339.1300588 155.3558369 390.6860053 263.847742 242.9493953 195.4689787 310.472041 212.9361453 151.3438118 319.1175735 140.9212854 424.4942549 333.7472324 240.168154 166.4330272 336.2976176 69.51015329 164.8294841 194.4918725 272.3546704 155.8647661 156.5513865 414.4361045 334.280144 268.4809834 252.6717529 184.5783067 144.0332964 125.5659393 156.4033132 179.4903328 127.4625907 165.2108219 301.7017878 105.9085276 179.3075299 136.5999215 266.6596313 157.6848687 244.7167192 129.8262934 133.8843887 452.5541391 74.5997603 408.3505356 157.6604645 208.0853486 253.7712813 134.3161122 190.9051193 143.5899061 76.95090508 133.4159445 166.9968385 372.314121 366.4621517 103.7592763 427.6334276 99.18722005 107.7099965 148.1034955 725.9965761 122.4623601 73.4685612 148.7940614 109.3723107 219.1707682 81.36770272 137.2380025 222.816069 201.3243144 87.68608011 474.4050605 121.0545351 103.8393829 114.2907904 350.2249598 98.71629607 48.25837446 181.6959702 97.32163802 162.8890173 240.4254858 229.292619 222.2346814 223.6382503 220.9908098 FFA(14:1n5) 109.5581365 94.7235217 181.8706408 416.8611245 79.02941389 542.7412024 97.82647469 76.04763714 446.1859302 362.5241958 82.50949978 370.3423727 439.0870939 95.03767715 173.692117 435.7266101 116.8060889 114.9879787 414.0078302 146.5853972 427.2132952 287.425055 357.0991591 137.0367325 311.4147549 26.94444678 114.562068 206.2765029 334.1183886 147.9139451 161.3703507 189.6023742 344.1412545 229.0481051 254.665872 199.4392696 139.5048664 126.2095434 98.52783601 303.0198954 97.30813929 145.1067998 122.4298099 35.89908179 181.8763892 99.33025589 132.7634952 267.3240753 221.4951061 81.31680866 51.16750885 197.8113573 18.23018717 344.9924572 309.1088114 108.8669649 287.0153289 129.1069462 251.0155748 91.36878048 15.27255772 101.9022697 107.7256557 328.6659957 236.003195 14.26725441 339.2676117 31.40444235 62.42765293 107.9426858 690.3021621 83.21157768 42.04400495 76.27379005 76.11330047 149.2555057 32.88013457 96.69187838 161.6605284 93.54926142 55.33168899 415.7380515 50.01682729 108.6203134 74.32601563 123.7650823 40.50836517 15.74779243 266.2385317 43.55290805 135.9474994 163.2173725 163.1834092 180.2220921 176.1514887 174.4050007 FFA(23:0) 19.82926977 43.62729738 26.6909691 23.41659732 26.797693 24.10365182 17.03464754 20.44505625 18.68931184 19.8712992 23.03395005 30.54673889 25.28274815 25.46711361 25.50133906 18.80114761 21.84909227 20.76773119 28.10195556 17.19316024 16.64961372 17.70812513 20.6428101 17.29534617 19.3761289 18.19827355 29.23260567 28.37400898 20.85587247 31.85457089 27.92046729 33.71399186 32.15654717 19.89704831 25.20744164 18.90803425 22.44265978 26.38486422 31.8815974 23.82004717 19.88063598 22.21163764 20.09798437 23.56455195 22.42137904 22.26121897 40.01568902 18.26854227 30.06564067 41.23487591 12.03242543 22.87047565 27.99324074 27.539597 19.94952571 25.96146277 29.24560749 19.85785162 30.87407873 37.80458954 27.66592274 31.78516636 33.28251272 26.33330358 34.25789068 30.62897491 29.17895296 30.85695455 24.23655257 32.03015321 41.08927624 52.07124906 45.84040297 34.29529454 20.87838095 25.29248499 41.62604268 39.25043378 27.79871315 61.91952385 20.67949944 41.28003701 46.87358922 24.89243994 25.75430434 26.19641978 35.66358522 34.12335453 22.1860969 32.300403 24.36077499 35.84853373 28.35902042 23.86591584 21.84252213 16.95763752 FFA(14:0) 1293.509455 1399.275868 1207.963462 3594.86893 1633.25305 2200.34131 1538.146627 1781.369948 3894.252032 2944.388876 1234.599778 3738.702114 2318.027404 1409.512302 1480.967507 2464.30102 1377.125895 1063.932067 2616.497668 1177.87989 2845.978771 2655.751793 2719.140409 1392.927473 2917.423809 527.6556654 1222.276989 1773.376528 2176.436448 1335.302075 1443.978897 2296.293697 2266.58976 2209.415729 2403.226847 1393.202584 1333.61978 1208.710209 1053.161923 2255.863893 1034.907019 1774.137918 2150.188456 707.0902151 1584.993804 1036.473087 2339.340354 1478.254176 1965.364544 1297.927421 959.0074734 3045.067791 591.531709 2973.816662 2284.162267 1653.206492 2525.799478 941.6243549 1392.30598 1024.517477 618.2885348 1124.824375 1593.769126 4043.262685 3187.684451 919.9189634 4810.317187 836.0496025 774.0931571 1512.502427 6932.81167 1532.168442 390.7076719 1191.162676 992.7096226 1603.976971 1446.299886 1008.970969 1826.466614 1487.048269 793.233061 4533.312443 913.4922242 932.9873653 1025.532638 2433.930912 631.6452318 433.0557111 1748.407834 611.0761263 1247.054116 2023.950128 1956.507959 1969.314014 1931.636676 2034.275639 FFA(12:1n10) 78.53672704 61.01241113 119.9967027 204.9997611 57.51305302 250.0616647 89.98764531 62.47411007 304.1689821 514.5508298 86.87303788 299.5060705 173.7120725 74.01395422 112.2231951 221.4857307 63.76607352 81.90344392 169.1731479 110.731384 169.6871587 115.8012334 156.6159729 96.43880703 182.1340984 34.52436808 148.6967552 104.6542492 365.8726201 81.97529171 102.4430994 140.5554919 114.403921 102.8703316 160.6810967 58.51213467 77.83190866 107.3003267 55.07782275 126.3418366 37.3414284 87.29478943 120.801244 39.99671666 114.3353522 67.95121678 64.00881445 115.733562 138.4141735 28.66002161 38.23399501 118.2336222 21.30570249 195.0733232 111.9019094 55.54044458 147.2271886 63.17949435 116.8433742 62.41482285 27.4504483 69.51725884 97.48126914 144.9943554 137.6064393 32.32197957 179.3222784 51.23068415 45.74356821 192.0904914 200.6133757 58.43508494 96.6765635 67.76908232 78.42353737 76.30218204 47.56758267 40.26030902 97.42628637 45.14713778 42.33954296 101.4184326 52.87944883 50.25461574 71.43271289 66.63945835 32.29034976 18.63862813 169.9316416 56.39467821 93.3524415 107.8187526 104.0911523 107.1867035 99.58469698 101.7880345 FFA(12:0-DC) 11.92252961 20.24355462 26.01110126 25.14147154 63.64074799 21.91147721 29.05473856 159.4443072 25.7064623 19.58187289 23.0313259 34.35869029 19.59704953 31.20476079 26.37358101 45.66444933 20.39068895 73.96146384 22.84624238 29.18289864 26.53091021 20.67416379 30.46375555 18.55219186 25.15032374 22.99697247 28.47625058 18.51389891 33.28499386 16.14414651 26.86897211 18.73965051 20.55859653 25.21011563 48.98310007 31.55931679 27.17121421 16.12448774 26.35622892 25.36107726 27.24261286 36.2390151 19.99989513 26.93097191 25.83461666 22.20815621 67.26356353 30.5388911 22.91251661 41.67991664 12.01132006 21.1299024 18.32712539 23.61139458 15.75187432 26.59153839 33.06506391 25.05827932 26.50293606 32.24504835 30.51482822 45.0262648 19.84382983 64.66860071 38.33300522 28.06700471 81.74198156 49.65921421 29.54770536 16.45569405 44.76268535 24.98346102 19.46024235 18.10700358 49.80220433 24.70840129 40.38610044 31.67536144 51.15432334 24.22128397 23.59905823 63.51626009 77.59330295 44.63354396 17.01157698 17.86994534 16.90114173 24.23133053 26.09290748 25.48269621 26.87181414 20.36665646 26.52828203 27.60662312 28.62200102 29.52545212 FFA(12:0) 347.2725194 114.2192775 106.8956604 846.1163498 811.8056046 334.9028475 193.0494803 272.4996837 795.8027131 485.9852207 102.2198297 1465.169943 628.3554692 187.5325976 184.6211673 313.0541715 138.8364598 195.9270209 430.0755827 77.8543468 307.4573708 329.4514676 329.7525889 219.7780869 1110.036069 268.8586122 579.2298294 192.4044685 319.6261207 32.47586042 331.2216085 301.9044162 507.9132705 306.3556053 785.6380404 242.7488739 333.0277918 266.0578384 384.1320913 224.4709534 89.42504317 488.0293094 201.6627181 21.91214125 552.9650821 194.056679 1558.652064 102.2753027 408.9835655 409.5980597 72.01091497 207.2417978 47.81081159 209.4229869 183.1557953 128.7850137 198.5497604 61.03926946 161.3448634 253.1367253 34.08319816 537.3452117 247.5275898 1944.397487 528.8504703 75.51403665 3549.864367 92.80252682 141.8153148 351.8440415 4347.886898 256.5050412 148.9791645 864.172706 226.1447521 638.0428193 2531.318844 668.3800598 310.6611288 262.2068499 141.1862588 1593.316424 161.5523153 171.4501739 234.9876097 177.3193114 448.3067768 31.9691588 355.1123161 112.3196231 376.2722038 417.1222553 389.3561241 407.9360098 339.0924841 361.7532403 FFA(22:6n3) 3137.607987 2999.921266 1451.654118 3898.469466 2294.955882 5979.083975 3978.330671 3454.148895 6892.171377 4431.195224 2669.994956 2759.578352 2394.793505 3058.560053 3126.411301 4366.521446 2906.138252 1837.619678 4130.973321 2591.661915 3267.140121 3391.529422 2011.706086 1993.287661 3575.342903 1857.256256 2629.38862 2404.849324 5060.262792 2015.534465 2597.877271 2704.948429 3181.833171 7040.422036 2165.931055 2859.229782 3181.84547 2114.450505 2308.992196 3315.207224 2514.752427 1416.329566 5465.713015 2592.537344 4845.50605 2161.775275 1207.648146 4615.648362 2211.779133 1904.878629 2765.292376 8041.845998 1121.615774 3777.293206 1895.541958 4097.720191 3590.176533 1999.555614 4312.11401 3133.982036 2723.206641 1744.923834 2215.565026 5556.377385 3524.178196 2356.559798 1932.633338 962.9360273 1709.279191 2455.284725 1875.164128 1906.613609 1950.206885 2970.438504 2135.204517 2438.580082 1543.864943 1443.299839 2179.908265 1574.005698 1983.052515 2581.438715 2312.553011 2676.287986 2319.458173 2384.954159 1434.308206 574.3645487 2566.510562 1829.619334 2129.436528 2594.167331 2598.340688 2768.500663 3027.623071 3083.442157 FFA(10:0)-3-OH 100.7563895 118.5469707 88.49405019 60.21512444 42.04602029 88.73879848 63.47178096 53.56793381 92.53622692 67.65867203 28.11278154 88.21706448 25.39683012 76.69406027 36.38465358 62.14403148 24.73006463 101.1773191 50.11541002 89.81851263 56.1858943 25.02461448 111.6032554 52.30195522 97.35512829 17.16876254 106.0358 30.44902154 128.7241114 24.69226175 27.01961646 84.70832117 62.38459806 40.23929879 64.46844693 12.55813353 44.18735749 52.72138334 39.00458007 33.8293872 23.17463818 26.84309553 59.44897283 24.10829366 20.16111776 34.4504457 25.37135679 34.7110905 70.19603858 65.95588123 47.13425 67.17906599 36.98740639 99.0862482 35.29512646 20.57353999 94.80093414 18.08713081 31.36312893 40.98287902 24.18222152 7.716883481 220.6162946 63.61396858 47.09971922 18.28130892 47.90739454 63.88000593 17.94116659 110.0888638 50.50266962 17.77496384 47.96411748 68.21088025 51.43879514 13.80155474 12.85094174 135.8025418 63.84726498 55.36394322 160.9207846 99.39007231 42.33803474 38.69050676 35.57202137 50.99153956 7.20460404 3.666823574 38.27919788 16.31131716 30.47806457 73.20726052 74.87233264 59.30405125 45.59813087 42.99039987 FFA(10:0) 28.14757135 27.90407232 187.1116342 454.4370154 277.5972233 579.4279672 51.98329362 101.0506462 236.367877 598.6272932 71.12335909 185.7400108 95.85801084 99.80964209 75.94536809 137.4610645 45.1375636 80.79893077 249.3220021 85.08817126 103.9797057 86.19414333 72.59259755 44.32442235 96.00039491 107.7815659 42.07608463 79.00159359 234.0374997 81.88223399 11.24489232 207.7965809 100.2728745 60.3724747 113.5583041 71.18536622 11.75243066 88.56542178 81.4578699 92.89357849 35.33653699 99.77483924 46.68758766 71.18536622 71.18536622 22.62399608 850.6060765 133.2236049 113.5583041 454.8379555 43.2351557 66.99059715 12.88865965 189.4115487 145.1518874 67.26513959 19.24538597 33.51947354 189.1258423 103.2582916 19.73687807 631.2747106 97.78158145 638.594752 458.7473488 13.59704544 841.8590762 154.5256195 96.69677054 144.2868304 1184.506998 67.5829446 25.36020423 39.73752092 644.4620412 585.349698 595.8888919 654.4437035 257.7013967 165.1696587 32.40218804 1462.399769 97.06973561 383.28207 357.985687 151.2693401 35.67693291 103.2582916 88.3250854 35.77595792 139.1287359 194.4129154 201.0142471 185.1170047 185.7563066 180.5479119 FFA(14:1n9) 57.67477376 57.14993362 99.56679651 250.8838377 85.36862273 160.0080592 163.7030949 121.9289509 387.3402576 632.2199525 99.72615424 316.923149 100.3674098 95.39261724 161.3786892 224.7046667 79.99552349 58.41277481 108.4516727 177.0805829 178.0732971 159.0103063 161.5221375 105.9630702 137.0977982 65.94592899 102.5256298 120.8768974 514.0588264 63.32682933 94.98898327 136.8150806 96.38368567 118.6247524 115.3224907 96.99371154 105.2161231 98.60806703 34.849655 119.9823134 66.7132834 125.3026834 165.4814775 84.47224197 124.2845866 99.9439805 65.08603998 102.2120773 130.2584563 16.77515282 59.34995531 177.463163 18.03159493 151.5616624 76.39748726 70.20751229 154.6837205 60.23897141 130.7235537 107.0247665 70.46988154 61.21732439 69.32078341 147.0339407 141.1535993 59.21794029 155.3337453 34.53727004 57.5773644 142.574695 144.5073062 51.32433555 46.33489639 44.00904531 98.93289247 31.20619832 14.53968999 48.01151805 92.55891768 19.49393167 26.9365334 79.81617076 86.36445324 88.3452893 107.064158 81.28587582 19.37679455 23.0874295 154.6623959 62.11392807 35.30858095 82.44654228 77.81196111 120.9419868 107.5591769 125.6775492 FFA(22:5n6) 89.35992302 91.82341308 89.32207205 152.7038589 74.46631883 180.4072648 114.3336339 150.5278269 241.2634887 146.8971344 104.2052738 107.4220425 99.72368444 114.098045 116.4165461 175.0899974 101.1832534 69.18978219 133.4705317 94.57376579 134.4449699 118.0881804 131.8358131 87.81912594 126.4471596 63.08227576 96.50537159 101.742976 145.8034511 90.33379677 90.80252565 114.6891769 111.091292 160.2564178 89.73656083 83.94282501 118.0938915 77.44111085 71.10971682 106.7097486 88.24087346 102.293591 156.5675849 69.69697018 101.3137313 82.96161385 65.25518109 102.4889251 110.2157171 62.1933366 82.71756075 247.6606802 54.58247999 138.5023015 91.84730077 139.8897148 177.3665683 77.04484733 111.9020492 92.56187049 68.83235185 61.5978711 89.14690699 136.7912736 120.7418858 71.55630856 83.23559584 55.86778524 58.86207511 99.46804544 93.24354402 68.49600634 69.14283215 86.9995485 73.95911395 75.66639826 55.95233634 66.78191484 89.13796111 67.01438293 67.9427342 104.2518965 72.69019072 71.66453893 71.89434305 100.3347036 68.39057709 51.34433746 97.29057132 68.1401904 73.20482506 98.37503798 97.53453021 98.16065013 100.3151729 103.1729811 FFA(22:5n3) 8.963918049 9.231600352 9.087993489 15.1891772 7.39514093 17.7489267 11.48904546 15.00646954 24.23599133 14.53650085 10.19762047 10.58715424 9.868859062 11.41013772 11.64771426 17.22561689 10.05659216 6.907706592 13.40457704 9.476613145 13.4703799 11.69850931 13.10054744 8.656948759 12.42639261 6.316699128 9.71807748 10.13110743 14.15942047 8.890196364 9.128327867 11.56338519 10.84886047 15.90943475 8.923349252 8.413256725 11.41023402 7.714752247 7.057568884 10.41719305 8.755994734 10.19445985 15.91275445 7.002473854 10.13332698 8.272222524 6.623508851 10.41837994 10.78754193 6.181950722 8.317742391 24.66880531 5.50314773 13.56371354 9.188431925 13.74244198 17.66627009 7.806172736 11.14125838 9.182743151 6.803303823 6.158601524 8.96419918 13.4393733 11.6735079 7.237620713 8.250129961 5.652786449 5.944557202 9.909878266 9.319418528 6.893558304 6.958308684 8.657978297 7.310571322 7.616566292 5.718405329 6.637132945 6.555332778 6.729000111 6.862413666 10.38669687 7.270693289 7.185543928 7.2209286 9.934962905 6.904938545 5.194204405 9.676224907 6.773846445 7.199410609 9.7016761 9.654370363 9.828402917 9.906383749 10.15276947 FFA(22:4n6) 507.6640749 469.116282 698.7622884 1029.700771 442.0253933 1019.159111 764.00329 1078.088395 1571.86256 960.2414016 967.9008711 877.7133737 660.2891914 787.7069338 898.3703297 1676.702176 800.9833204 375.7649544 1261.629024 942.2400163 1081.690881 787.5488059 1094.975655 792.8211483 782.1787473 423.9159991 765.6408286 773.4501447 895.1350239 697.8907851 500.8378094 1098.398626 793.7048946 610.3579985 824.0616871 564.3754619 792.8395383 572.4885784 402.293508 745.6732594 532.5976416 892.5290853 875.9648035 373.6290428 454.995928 547.4773147 484.3807077 507.8292237 1256.304219 310.2699511 456.6328292 1475.726869 258.894047 845.3806008 860.2157506 910.8467242 1053.046135 505.0684973 663.5739351 518.1609128 356.6351767 303.5949973 647.8762365 640.6332563 714.766632 400.6382121 561.62928 329.0981387 324.6213327 709.0663735 791.3908937 456.8912138 407.7336574 551.2790511 527.756306 339.0803378 231.0448779 364.8605579 639.178138 366.9760836 419.4572131 597.2078937 421.8694975 419.0819973 469.8951725 659.5445973 344.8149162 306.2027493 677.6486848 414.049192 415.8190451 642.3063894 636.50457 639.1569435 663.5734875 684.3078362 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Class TCDCA-3S Bile Acids TCDCA Bile Acids TCA Bile Acids T-beta-MCA Bile Acids T-alpha-MCA Bile Acids Phytanic acid Bile Acids omega-MCA Bile Acids NorDCA Bile Acids NorCA Bile Acids UCA Bile Acids MDCA Bile Acids LCA-3S Bile Acids LCA Bile Acids Iso-LCA Bile Acids Iso-DCA Bile Acids IsoCDCA Bile Acids HCA Bile Acids GUDCA Bile Acids GHDCA Bile Acids GDCA-3S Bile Acids GDCA Bile Acids GCDCA-3S Bile Acids GCDCA Bile Acids GCA-3S Bile Acids GCA Bile Acids DCA-3S Bile Acids TUDCA Bile Acids DCA Bile Acids CDCA Bile Acids CA Bile Acids beta-UDCA Bile Acids beta-CA Bile Acids AlloLCA Bile Acids TLCA-3S Bile Acids 3-oxoLCA Bile Acids 3-OxoCDCA Bile Acids 3OH-5en Bile Acids 3epi-DCA Bile Acids 12-oxoLCA Bile Acids TLCA Bile Acids TDCA-3S Bile Acids TDCA Bile Acids FFA(8:0)-3-OH Free Fatty Acids FFA(22:3n3) Free Fatty Acids FFA(22:3)-isomer2 Free Fatty Acids FFA(22:3)-isomer Free Fatty Acids FFA(22:2) Free Fatty Acids FFA(22:1n9) Free Fatty Acids FFA(22:0) Free Fatty Acids FFA(20:5n3) Free Fatty Acids FFA(20:4n6) Free Fatty Acids FFA(20:3n9) Free Fatty Acids FFA(24:1n9) Free Fatty Acids FFA(20:2) Free Fatty Acids FFA(20:1) Free Fatty Acids FFA(20:0)-isomer Free Fatty Acids FFA(20:0) Free Fatty Acids FFA(19:1n9) Free Fatty Acids FFA(19:1)-isomer Free Fatty Acids FFA(19:0)-isomer Free Fatty Acids FFA(19:0) Free Fatty Acids FFA(24:0) Free Fatty Acids FFA(18:3n6) Free Fatty Acids FFA(18:3n3) 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-DC) Free Fatty Acids FFA(18:0)-2-OH Free Fatty Acids FFA(18:0) Free Fatty Acids FFA(17:0)-isomer Free Fatty Acids FFA(23:0)-isomer Free Fatty Acids FFA(17:0) Free Fatty Acids FFA(16:1n7) Free Fatty Acids FFA(16:1)-isomer Free Fatty Acids FFA(16:0-DC) Free Fatty Acids FFA(16:0)-3-OH Free Fatty Acids FFA(16:0) Free Fatty Acids FFA(15:0)-isomer Free Fatty Acids FFA(15:0) Free Fatty Acids FFA(14:1n5) Free Fatty Acids FFA(23:0) Free Fatty Acids FFA(14:0) Free Fatty Acids FFA(12:1n10) Free Fatty Acids FFA(12:0-DC) Free Fatty Acids FFA(12:0) Free Fatty Acids FFA(22:6n3) Free Fatty Acids FFA(10:0)-3-OH Free Fatty Acids FFA(10:0) Free Fatty Acids FFA(14:1n9) Free Fatty Acids FFA(22:5n6) Free Fatty Acids FFA(22:5n3) Free Fatty Acids FFA(22:4n6) Free Fatty Acids METABOLITES_END #END