#METABOLOMICS WORKBENCH jimenezsousa_20220609_081253 DATATRACK_ID:3299 STUDY_ID:ST002194 ANALYSIS_ID:AN003592 PROJECT_ID:PR001398 VERSION 1 CREATED_ON June 13, 2022, 10:07 pm #PROJECT PR:PROJECT_TITLE Metabolic profiling at COVID-19 onset shows disease severity and sex-specific PR:PROJECT_TITLE dysregulation PR:PROJECT_SUMMARY Metabolic phenoconversion through SARS-CoV-2 infection has been reported but not PR:PROJECT_SUMMARY fully understood. The metabolic dysregulation affects multiple organs and an PR:PROJECT_SUMMARY early detection can be used for better diagnose COVID-19 disease outcome. This PR:PROJECT_SUMMARY project aims to characterize metabolic profile at COVID-19 and its relationship PR:PROJECT_SUMMARY with severity to predict disease progression. PR:INSTITUTE CEMBIO PR:LAST_NAME Barbas PR:FIRST_NAME Coral PR:ADDRESS CEU Universities, Urbanización Montepríncipe PR:EMAIL cbarbas@ceu.es PR:PHONE +34 913724700 #STUDY ST:STUDY_TITLE Metabolic profiling at COVID-19 onset shows disease severity and sex-specific ST:STUDY_TITLE dysregulation ST:STUDY_SUMMARY In this study CE-MS and GC-MS based metabolomics was used to analyze COVID-19 ST:STUDY_SUMMARY disease. In total, 144 individuals classified as healthy, asymptomatic/mils, ST:STUDY_SUMMARY moderate and severe according to the highest COVID-19 severity status, were ST:STUDY_SUMMARY analyzed. ST:INSTITUTE CEMBIO ST:LAST_NAME Barbas ST:FIRST_NAME Coral ST:ADDRESS CEU Universities, Urbanización Montepríncipe ST:EMAIL cbarbas@ceu.es ST:PHONE +34 913724700 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - CNMI_1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=51; RAW_FILE_NAME=CNMI_1 SUBJECT_SAMPLE_FACTORS - CNMI_2 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=61; RAW_FILE_NAME=CNMI_2 SUBJECT_SAMPLE_FACTORS - CNMI_3 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=54; RAW_FILE_NAME=CNMI_3 SUBJECT_SAMPLE_FACTORS - CNMI_4 Label:Moderate | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:0 Age=49; RAW_FILE_NAME=CNMI_4 SUBJECT_SAMPLE_FACTORS - CNMI_5 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=55; RAW_FILE_NAME=CNMI_5 SUBJECT_SAMPLE_FACTORS - CNMI_6 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=74; RAW_FILE_NAME=CNMI_6 SUBJECT_SAMPLE_FACTORS - CNMI_7 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=85; RAW_FILE_NAME=CNMI_7 SUBJECT_SAMPLE_FACTORS - CNMI_8 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=89; RAW_FILE_NAME=CNMI_8 SUBJECT_SAMPLE_FACTORS - CNMI_9 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=76; RAW_FILE_NAME=CNMI_9 SUBJECT_SAMPLE_FACTORS - CNMI_10 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=71; RAW_FILE_NAME=CNMI_10 SUBJECT_SAMPLE_FACTORS - CNMI_11 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=97; RAW_FILE_NAME=CNMI_11 SUBJECT_SAMPLE_FACTORS - CNMI_12 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=67; RAW_FILE_NAME=CNMI_12 SUBJECT_SAMPLE_FACTORS - CNMI_13 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=54; RAW_FILE_NAME=CNMI_13 SUBJECT_SAMPLE_FACTORS - CNMI_14 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=64; RAW_FILE_NAME=CNMI_14 SUBJECT_SAMPLE_FACTORS - CNMI_15 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=49; 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RAW_FILE_NAME=CNMI_33 SUBJECT_SAMPLE_FACTORS - CNMI_34_Bis Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=54; RAW_FILE_NAME=CNMI_34_Bis SUBJECT_SAMPLE_FACTORS - CNMI_35 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=82; RAW_FILE_NAME=CNMI_35 SUBJECT_SAMPLE_FACTORS - CNMI_36 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=63; RAW_FILE_NAME=CNMI_36 SUBJECT_SAMPLE_FACTORS - CNMI_37 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=50; RAW_FILE_NAME=CNMI_37 SUBJECT_SAMPLE_FACTORS - CNMI_38 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=47; RAW_FILE_NAME=CNMI_38 SUBJECT_SAMPLE_FACTORS - CNMI_39 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=90; RAW_FILE_NAME=CNMI_39 SUBJECT_SAMPLE_FACTORS - CNMI_40 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=52; RAW_FILE_NAME=CNMI_40 SUBJECT_SAMPLE_FACTORS - CNMI_41 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=60; RAW_FILE_NAME=CNMI_41 SUBJECT_SAMPLE_FACTORS - CNMI_42 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=59; RAW_FILE_NAME=CNMI_42 SUBJECT_SAMPLE_FACTORS - CNMI_43 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=55; RAW_FILE_NAME=CNMI_43 SUBJECT_SAMPLE_FACTORS - CNMI_44 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=86; RAW_FILE_NAME=CNMI_44 SUBJECT_SAMPLE_FACTORS - CNMI_45 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=57; RAW_FILE_NAME=CNMI_45 SUBJECT_SAMPLE_FACTORS - CNMI_46 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=70; RAW_FILE_NAME=CNMI_46 SUBJECT_SAMPLE_FACTORS - CNMI_47 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=41; RAW_FILE_NAME=CNMI_47 SUBJECT_SAMPLE_FACTORS - CNMI_48 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=75; RAW_FILE_NAME=CNMI_48 SUBJECT_SAMPLE_FACTORS - CNMI_49 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=79; RAW_FILE_NAME=CNMI_49 SUBJECT_SAMPLE_FACTORS - CNMI_50 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=61; RAW_FILE_NAME=CNMI_50 SUBJECT_SAMPLE_FACTORS - CNMI_51 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=55; RAW_FILE_NAME=CNMI_51 SUBJECT_SAMPLE_FACTORS - CNMI_52 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=60; RAW_FILE_NAME=CNMI_52 SUBJECT_SAMPLE_FACTORS - CNMI_53 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=36; RAW_FILE_NAME=CNMI_53 SUBJECT_SAMPLE_FACTORS - CNMI_54 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=62; RAW_FILE_NAME=CNMI_54 SUBJECT_SAMPLE_FACTORS - CNMI_55 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=72; RAW_FILE_NAME=CNMI_55 SUBJECT_SAMPLE_FACTORS - CNMI_56 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=93; RAW_FILE_NAME=CNMI_56 SUBJECT_SAMPLE_FACTORS - CNMI_58 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=77; RAW_FILE_NAME=CNMI_58 SUBJECT_SAMPLE_FACTORS - CNMI_59 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=75; RAW_FILE_NAME=CNMI_59 SUBJECT_SAMPLE_FACTORS - CNMI_60 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=58; RAW_FILE_NAME=CNMI_60 SUBJECT_SAMPLE_FACTORS - CNMI_61 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=69; RAW_FILE_NAME=CNMI_61 SUBJECT_SAMPLE_FACTORS - CNMI_62 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=55; RAW_FILE_NAME=CNMI_62 SUBJECT_SAMPLE_FACTORS - CNMI_63 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=59; RAW_FILE_NAME=CNMI_63 SUBJECT_SAMPLE_FACTORS - CNMI_64 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=38; RAW_FILE_NAME=CNMI_64 SUBJECT_SAMPLE_FACTORS - CNMI_66 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=48; RAW_FILE_NAME=CNMI_66 SUBJECT_SAMPLE_FACTORS - CNMI_67 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=91; RAW_FILE_NAME=CNMI_67 SUBJECT_SAMPLE_FACTORS - CNMI_68 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=60; RAW_FILE_NAME=CNMI_68 SUBJECT_SAMPLE_FACTORS - CNMI_69 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=63; RAW_FILE_NAME=CNMI_69 SUBJECT_SAMPLE_FACTORS - CNMI_70 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=77; RAW_FILE_NAME=CNMI_70 SUBJECT_SAMPLE_FACTORS - CNMI_71 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=47; RAW_FILE_NAME=CNMI_71 SUBJECT_SAMPLE_FACTORS - CNMI_72 Label:Moderate | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=65; RAW_FILE_NAME=CNMI_72 SUBJECT_SAMPLE_FACTORS - CNMI_73 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=54; RAW_FILE_NAME=CNMI_73 SUBJECT_SAMPLE_FACTORS - CNMI_74 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=61; RAW_FILE_NAME=CNMI_74 SUBJECT_SAMPLE_FACTORS - CNMI_75 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=59; RAW_FILE_NAME=CNMI_75 SUBJECT_SAMPLE_FACTORS - CNMI_76 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=84; RAW_FILE_NAME=CNMI_76 SUBJECT_SAMPLE_FACTORS - CNMI_78 Label:Moderate | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=57; RAW_FILE_NAME=CNMI_78 SUBJECT_SAMPLE_FACTORS - CNMI_79 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=76; RAW_FILE_NAME=CNMI_79 SUBJECT_SAMPLE_FACTORS - CNMI_81 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=87; RAW_FILE_NAME=CNMI_81 SUBJECT_SAMPLE_FACTORS - CNMI_82 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=57; RAW_FILE_NAME=CNMI_82 SUBJECT_SAMPLE_FACTORS - CNMI_83 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=84; RAW_FILE_NAME=CNMI_83 SUBJECT_SAMPLE_FACTORS - CNMI_85 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=53; RAW_FILE_NAME=CNMI_85 SUBJECT_SAMPLE_FACTORS - CNMI_86 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=58; RAW_FILE_NAME=CNMI_86 SUBJECT_SAMPLE_FACTORS - CNMI_87 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=49; RAW_FILE_NAME=CNMI_87 SUBJECT_SAMPLE_FACTORS - CNMI_88 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=88; RAW_FILE_NAME=CNMI_88 SUBJECT_SAMPLE_FACTORS - CNMI_89 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=56; RAW_FILE_NAME=CNMI_89 SUBJECT_SAMPLE_FACTORS - CNMI_90 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=49; RAW_FILE_NAME=CNMI_90 SUBJECT_SAMPLE_FACTORS - CNMI_91 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=56; RAW_FILE_NAME=CNMI_91 SUBJECT_SAMPLE_FACTORS - CNMI_92 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=92; RAW_FILE_NAME=CNMI_92 SUBJECT_SAMPLE_FACTORS - CNMI_93_Bis Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Age=60; RAW_FILE_NAME=CNMI_93_Bis SUBJECT_SAMPLE_FACTORS - CNMI_94 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=66; RAW_FILE_NAME=CNMI_94 SUBJECT_SAMPLE_FACTORS - CNMI_95 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=27; RAW_FILE_NAME=CNMI_95 SUBJECT_SAMPLE_FACTORS - CNMI_96 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=80; RAW_FILE_NAME=CNMI_96 SUBJECT_SAMPLE_FACTORS - CNMI_97 Label:Severe | Gender:0 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=55; RAW_FILE_NAME=CNMI_97 SUBJECT_SAMPLE_FACTORS - CNMI_246 Label:Moderate | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=76; RAW_FILE_NAME=CNMI_246 SUBJECT_SAMPLE_FACTORS - CNMI_317 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=81; RAW_FILE_NAME=CNMI_317 SUBJECT_SAMPLE_FACTORS - CNMI_611 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=82; RAW_FILE_NAME=CNMI_611 SUBJECT_SAMPLE_FACTORS - CNMI_617 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=86; RAW_FILE_NAME=CNMI_617 SUBJECT_SAMPLE_FACTORS - CS_11 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=67; RAW_FILE_NAME=CS_11 SUBJECT_SAMPLE_FACTORS - CS_15 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=72; RAW_FILE_NAME=CS_15 SUBJECT_SAMPLE_FACTORS - CS_41 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=67; RAW_FILE_NAME=CS_41 SUBJECT_SAMPLE_FACTORS - CS_42 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=77; RAW_FILE_NAME=CS_42 SUBJECT_SAMPLE_FACTORS - CS_48 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=65; RAW_FILE_NAME=CS_48 SUBJECT_SAMPLE_FACTORS - CS_5 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=69; RAW_FILE_NAME=CS_5 SUBJECT_SAMPLE_FACTORS - CS_54 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=44; RAW_FILE_NAME=CS_54 SUBJECT_SAMPLE_FACTORS - CS_55 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=52; RAW_FILE_NAME=CS_55 SUBJECT_SAMPLE_FACTORS - CS_66 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=69; RAW_FILE_NAME=CS_66 SUBJECT_SAMPLE_FACTORS - CS_77 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=54; RAW_FILE_NAME=CS_77 SUBJECT_SAMPLE_FACTORS - CS_78 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=63; RAW_FILE_NAME=CS_78 SUBJECT_SAMPLE_FACTORS - CS_79 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=65; RAW_FILE_NAME=CS_79 SUBJECT_SAMPLE_FACTORS - CS_84 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=67; RAW_FILE_NAME=CS_84 SUBJECT_SAMPLE_FACTORS - CS_86 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=67; RAW_FILE_NAME=CS_86 SUBJECT_SAMPLE_FACTORS - CS_87 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Age=63; RAW_FILE_NAME=CS_87 SUBJECT_SAMPLE_FACTORS - HUPA_65 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=38; RAW_FILE_NAME=HUPA_65 SUBJECT_SAMPLE_FACTORS - HUPA_66 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=59; RAW_FILE_NAME=HUPA_66 SUBJECT_SAMPLE_FACTORS - HUPA_67 Label:AM | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:0 Age=39; RAW_FILE_NAME=HUPA_67 SUBJECT_SAMPLE_FACTORS - HUPA_73 Label:AM | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=74; RAW_FILE_NAME=HUPA_73 SUBJECT_SAMPLE_FACTORS - HUPA_76 Label:AM | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Age=90; RAW_FILE_NAME=HUPA_76 SUBJECT_SAMPLE_FACTORS - HUPA_77_Bis Label:AM | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=65; RAW_FILE_NAME=HUPA_77_Bis SUBJECT_SAMPLE_FACTORS - HUPA_78 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=47; RAW_FILE_NAME=HUPA_78 SUBJECT_SAMPLE_FACTORS - HUPA_81 Label:AM | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=46; RAW_FILE_NAME=HUPA_81 SUBJECT_SAMPLE_FACTORS - HUPA_83 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=33; RAW_FILE_NAME=HUPA_83 SUBJECT_SAMPLE_FACTORS - HUPA_85 Label:AM | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=71; RAW_FILE_NAME=HUPA_85 SUBJECT_SAMPLE_FACTORS - HUPA_93 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=68; RAW_FILE_NAME=HUPA_93 SUBJECT_SAMPLE_FACTORS - HUPA_97 Label:AM | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Age=72; RAW_FILE_NAME=HUPA_97 SUBJECT_SAMPLE_FACTORS - HT_11 Label:Severe | Gender:1 | HTA:0 | Obesity:2 | Dyspnoea:0 Age=87; RAW_FILE_NAME=HT_11 SUBJECT_SAMPLE_FACTORS - HT_12 Label:AM | Gender:0 | HTA:1 | Obesity:2 | Dyspnoea:0 Age=75; RAW_FILE_NAME=HT_12 SUBJECT_SAMPLE_FACTORS - HT_13 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=39; RAW_FILE_NAME=HT_13 SUBJECT_SAMPLE_FACTORS - HT_14 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=20; RAW_FILE_NAME=HT_14 SUBJECT_SAMPLE_FACTORS - HT_15 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=19; RAW_FILE_NAME=HT_15 SUBJECT_SAMPLE_FACTORS - HT_16 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Age=71; RAW_FILE_NAME=HT_16 SUBJECT_SAMPLE_FACTORS - HT_17 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Age=69; RAW_FILE_NAME=HT_17 SUBJECT_SAMPLE_FACTORS - HT_18_Bis Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=54; RAW_FILE_NAME=HT_18_Bis SUBJECT_SAMPLE_FACTORS - HT_19 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=31; RAW_FILE_NAME=HT_19 SUBJECT_SAMPLE_FACTORS - HT_20 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=59; RAW_FILE_NAME=HT_20 SUBJECT_SAMPLE_FACTORS - HT_21 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=69; RAW_FILE_NAME=HT_21 SUBJECT_SAMPLE_FACTORS - HT_22 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Age=60; RAW_FILE_NAME=HT_22 SUBJECT_SAMPLE_FACTORS - HT_23 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Age=42; RAW_FILE_NAME=HT_23 SUBJECT_SAMPLE_FACTORS - HT_24 Label:Severe | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Age=47; RAW_FILE_NAME=HT_24 SUBJECT_SAMPLE_FACTORS - HT_26 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Age=58; RAW_FILE_NAME=HT_26 SUBJECT_SAMPLE_FACTORS - HT_3 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=HT_3 SUBJECT_SAMPLE_FACTORS - CNMI_0810 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=CNMI_810 SUBJECT_SAMPLE_FACTORS - HT_1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=HT_1 SUBJECT_SAMPLE_FACTORS - HT_5 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=HT_5 SUBJECT_SAMPLE_FACTORS - HT_2 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=HT_2 SUBJECT_SAMPLE_FACTORS - HT_4 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Age=NA; RAW_FILE_NAME=HT_4 #COLLECTION CO:COLLECTION_SUMMARY Samples were collected at hospital admission or within the first days after CO:COLLECTION_SUMMARY hospitalization (median = 2 days) and before treatment with immunotherapy CO:COLLECTION_SUMMARY against IL-6 (e.g., tocilizumab), interferon beta, corticoids, or ribavirin, CO:COLLECTION_SUMMARY among others. Plasma samples were obtained after centrifugation blood in EDTA CO:COLLECTION_SUMMARY tubes and stored at -80 °C. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Plasma samples were inactivated with cold (-20°C) MeOH : EtOH (1:1, v/v) and TR:TREATMENT_SUMMARY vortex-mixed for 1 min, incubated on ice for 5 min, and centrifuged for 20 min TR:TREATMENT_SUMMARY at 16000 xg at 4°C. The resulting supernatant was stored at -80°C until TR:TREATMENT_SUMMARY analysis. Due to the broad differences in physical-chemical properties of TR:TREATMENT_SUMMARY metabolites, we used GC-MS (focused on small molecules that can be made volatile TR:TREATMENT_SUMMARY by derivatization) and CE-MS (focused on polar and ionic compounds) in order to TR:TREATMENT_SUMMARY increase the metabolite coverage. Sample preparation for GC-MS and CE-MS was TR:TREATMENT_SUMMARY detailed in the uploaded file in sample preparation part. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For GC-MS analysis samples, 200 µL of frozen plasma supernatant was thawed at SP:SAMPLEPREP_SUMMARY room temperature and 30 µL of 80 mg/L deuterated palmitic acid in MeOH was SP:SAMPLEPREP_SUMMARY added as internal standard (IS). After samples were evaporated to dryness a SP:SAMPLEPREP_SUMMARY two-step derivatization process was done. For CE-MS analysis, 200 µL of frozen SP:SAMPLEPREP_SUMMARY supernatant was thawed until room temperature and it was evaporated to dryness SP:SAMPLEPREP_SUMMARY using a SpeedVac Concentrator System (Thermo Fisher Scientific, MA). Afterwards, SP:SAMPLEPREP_SUMMARY 100 µL of 0.2 mM methionine sulfone (MetS) as internal standard (IS) in 0.1 M SP:SAMPLEPREP_SUMMARY formic acid solution was added. Samples were vortex mixed, filtered and SP:SAMPLEPREP_SUMMARY subsequently centrifuged. More detailed information is included in the attached SP:SAMPLEPREP_SUMMARY pdf. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The flow rate of helium carrier gas was constant at 1.1359 mL/min and the CH:CHROMATOGRAPHY_SUMMARY injector temperature was set at 250 °C. The lock of the retention time (RTL) CH:CHROMATOGRAPHY_SUMMARY relative to the internal standard (methyl stearate) peak at 19.66 min was CH:CHROMATOGRAPHY_SUMMARY performed. The oven temperature gradient was initially set at 60 °C and was CH:CHROMATOGRAPHY_SUMMARY maintained for 1 min. Then it was raised by 10 °C/min until it reached 325 °C, CH:CHROMATOGRAPHY_SUMMARY and then was held at this temperature for 10 min before cooling down. The total CH:CHROMATOGRAPHY_SUMMARY analysis run time was 37.5 min. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME 8890 CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977B MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The transfer line temperature was stablished at 280 °C and the electron MS:MS_COMMENTS ionization (EI) source was operated at 70 eV and the filament source temperature MS:MS_COMMENTS was set at 200 °C. Mass spectra were collected over a mass range of 50 - 600 MS:MS_COMMENTS m/z at a scan rate of 2.7 scans/s. Data were acquired using the Agilent MS:MS_COMMENTS MassHunter Workstation GC/MS Data Acquisition (version 10.0). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Corrected areas MS_METABOLITE_DATA_START Samples CNMI_37 HUPA_65 HT_14 CNMI_617 HUPA_78 CNMI_61 CNMI_3 CNMI_39 CS_11 CNMI_45 CNMI_32 HT_11 CNMI_46 CNMI_17 CNMI_4 CNMI_611 CNMI_1 CS_87 CNMI_96 CNMI_51 CNMI_28 CNMI_25 CNMI_58 CNMI_72 CNMI_55 CNMI_11 HUPA_85 CNMI_75 CNMI_12 CNMI_13 CNMI_38 HUPA_83 CNMI_18 CNMI_36 CNMI_90 CNMI_94 CNMI_21 HUPA_67 CNMI_29 CNMI_53 CNMI_63 CNMI_10 HUPA_97 CNMI_47 CNMI_26 CNMI_31 HT_19 CNMI_74 CNMI_86 CS_55 HT_13 CNMI_67 CNMI_62 CNMI_76 CNMI_93_Bis HT_18_Bis CNMI_20_Bis CNMI_34_Bis HUPA_77_Bis CS_66 CNMI_54 CNMI_70 CNMI_91 HT_1 HT_16 CNMI_23 CS_15 CNMI_95 CNMI_78 CNMI_42 CNMI_44 CNMI_33 CNMI_97 CNMI_83 CS_77 CNMI_317 CNMI_43 CNMI_30 CS_79 CS_84 CNMI_2 HT_21 CNMI_87 CNMI_19 CNMI_7 CNMI_60 CNMI_49 CNMI_9 CNMI_82 CNMI_5 HT_12 CNMI_8 CNMI_56 CNMI_89 CNMI_73 CNMI_81 HUPA_76 CS_54 CNMI_50 HUPA_66 HT_5 CNMI_88 HUPA_81 HT_17 CNMI_24 CNMI_15 CNMI_22 CS_86 HUPA_93 CNMI_59 CNMI_69 CNMI_40 CS_41 CNMI_0810 CNMI_64 CNMI_71 HT_15 CS_78 HUPA_73 CNMI_68 CNMI_48 CNMI_85 CS_5 CNMI_52 HT_3 CNMI_79 CNMI_92 HT_2 CNMI_246 CNMI_35 CNMI_14 CNMI_27 CNMI_6 CNMI_16 CS_42 CS_48 HT_22 CNMI_41 HT_20 HT_23 HT_26 HT_24 CNMI_66 HT_4 Factors Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:2 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:0 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:0 | HTA:1 | Obesity:2 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:AM | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:AM | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:AM | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:0 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Moderate | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Moderate | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Healthy | Gender:0 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Healthy | Gender:1 | HTA:NA | Obesity:NA | Dyspnoea:NA Label:Severe | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Moderate | Gender:1 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:1 Label:Severe | Gender:1 | HTA:0 | Obesity:1 | Dyspnoea:1 Label:Severe | Gender:0 | HTA:0 | Obesity:0 | Dyspnoea:0 Label:Severe | Gender:0 | HTA:1 | Obesity:1 | Dyspnoea:0 Label:Severe | Gender:1 | HTA:1 | Obesity:0 | Dyspnoea:1 Label:NA | Gender:NA | HTA:NA | Obesity:NA | Dyspnoea:NA Boric acid 0.791435 0.1922246 0.472407 0.7528019 0.332238 1.3928676 1.0424127 2.1036491 1.061942 1.0839615 0.8559934 0.9076889 1.3235648 1.5174092 1.0820877 0.9077885 1.2470182 1.6566479 2.7002975 1.6473355 1.4425342 1.2193529 1.4840912 0.8514182 1.7559264 1.3056929 0.4898776 1.700353 1.0869947 1.3037448 0.9452529 0.4330968 1.2760783 1.5396809 1.5073558 0.722021 1.0779828 0.185623 1.0278947 1.1932546 1.1760753 0.8348862 0.4404591 1.3621549 1.2278222 1.1330209 0.663346 1.2486665 1.4034614 1.6490214 0.766706 0.8234407 0.6471842 0.88217 0.7550604 0.6577204 0.8415494 1.2884556 0.1962607 1.3743352 1.357059 0.5309744 1.4476527 0.878028 0.6735145 0.6456425 1.1553334 1.5872187 1.2016775 1.4752207 1.1840339 1.2982666 0.7871267 0.4845145 1.2508234 0.762029 1.4645642 1.5983064 1.4468882 0.9189811 0.9392123 0.4339813 1.0162473 1.378343 0.9593936 0.419177 1.103481 0.7532878 1.0382007 0.774457 0.8079481 0.7122876 1.2390744 1.6072452 0.8771233 1.8717172 0.3707048 1.1453781 1.0051214 0.1057956 0.3263861 0.9817891 0.1435674 0.4306559 0.8523628 0.8564951 1.5919306 0.7419388 0.9058207 1.1245033 1.2175147 1.0003538 0.9018476 1.282911 0.422719 1.4207492 1.1244166 1.2708001 0.2612349 1.0635058 0.9055492 0.7486626 0.8935189 0.8166276 1.2655794 1.0250996 1.5120084 0.8932454 1.8392663 0.8216698 1.2076851 1.2297806 0.6364045 1.1724261 1.3174136 0.9884004 0.792096 1.2064101 0.4963719 0.4264922 0.3286873 0.3438187 2.2023855 0.3003276 Formamide 0.1737511 0.2059319 0.1696041 0.1863586 0.2337772 0.2193503 0.1955131 0.2022003 0.1904469 0.2245016 0.2004921 0.1597295 0.1999761 0.1895328 0.1826978 0.197627 0.1832826 0.1977725 0.3614883 0.1686689 0.1838277 0.2032755 0.2350294 0.2095673 0.1812495 0.2076586 0.2407928 0.2101101 0.2125037 0.1823247 0.1966005 0.221695 0.1904761 0.1909145 0.1902454 0.1900404 0.2119141 0.1993582 0.2010737 0.1925197 0.1738137 0.2130818 0.2010492 0.1855146 0.1945721 0.1866947 0.1636993 0.193863 0.1915148 0.1986937 0.1991248 0.1889344 0.1935411 0.1788962 0.1953388 0.1757273 0.1709357 0.1927318 0.2194154 0.1831383 0.1962142 0.1407875 0.1904058 0.2178278 0.1833764 0.1881251 0.1728538 0.1942831 0.1978463 0.2031792 0.1954971 0.1818822 0.1690546 0.2075801 0.1724489 0.1744314 0.1759831 0.1810213 0.2168304 0.177162 0.1983033 0.1820619 0.2008924 1.5405015 0.2333131 0.1799834 0.215933 0.1890841 0.2127088 0.1929239 0.1792081 0.2195415 0.2061549 0.188238 0.2145808 0.1987102 0.1721379 0.1952187 0.2100841 0.2064073 0.172692 0.1928672 0.2298284 0.1738435 0.1962599 0.179324 0.180935 0.2100744 0.1949097 0.1841514 0.1790095 0.1775775 0.186704 0.1817018 0.1701775 0.1990877 0.1639216 0.2147468 0.2818912 0.176471 0.180719 0.1781921 0.1962776 0.156053 0.1844398 0.1810218 0.1776401 0.1657319 0.2178269 0.2038682 0.1955734 0.2475606 0.1845309 0.1857991 0.2130008 0.2319019 0.1889526 0.2075748 0.1690962 0.157994 0.1729567 0.1857835 0.1776194 0.1763551 Carbamic acid 0.0387511 0.0426811 0.0346937 0.0392315 0.0504948 0.0475588 0.0431804 0.0433483 0.0412841 0.0482698 0.0433082 0.0377135 0.0421537 0.0434846 0.0421339 0.0423856 0.0411261 0.0431085 0.0566263 0.0394105 0.0395579 0.0434126 0.0506999 0.0417695 0.0408683 0.0434865 0.0505129 0.045148 0.0462634 0.0404482 0.0439773 0.0466108 0.0425195 0.0424831 0.0426165 0.0407784 0.0464536 0.0417288 0.0424874 0.0422625 0.0390645 0.0447159 0.0424953 0.0415542 0.0413244 0.0405823 0.0360368 0.0413373 0.0406727 0.0405153 0.0400621 0.0398385 0.0407465 0.0371866 0.0402998 0.0380477 0.0363909 0.0410761 0.0447655 0.0397666 0.0414798 0.0326285 0.042214 0.0473828 0.0396642 0.0406247 0.037928 0.042079 0.0423397 0.0428478 0.0422018 0.0398284 0.0381974 0.0470768 0.0394828 0.0398807 0.040138 0.040645 0.046288 0.0363714 0.043559 0.0402951 0.0429223 0.2245658 0.0497907 0.0390727 0.0457873 0.0411592 0.0467803 0.0425806 0.0376866 0.0448654 0.0422307 0.0398869 0.0448473 0.0420386 0.0356456 0.0397624 0.0441347 0.0444109 0.0368543 0.0402436 0.0480346 0.037672 0.0421966 0.0396108 0.0407436 0.0445935 0.043218 0.0403259 0.0396792 0.0377658 0.0394076 0.0399947 0.0349858 0.0415401 0.0348807 0.0443821 0.055827 0.0371409 0.0394981 0.0400325 0.0418796 0.0353878 0.0416512 0.0407218 0.0408358 0.0376024 0.0454167 0.0434287 0.0426404 0.0517975 0.0381169 0.0379899 0.0426863 0.04905 0.0406396 0.0424042 0.032718 0.0337701 0.0361441 0.0385307 0.0362182 0.0363918 2-Aminobutanoic acid 0.103011 0.1048717 0.1104244 0.1278027 0.0675077 0.0833387 0.1364175 0.1037371 0.0782818 0.1214767 0.1799048 0.2382564 0.1023722 0.0890978 0.1149507 0.0956597 0.0757048 0.0629377 0.2883777 0.1474486 0.1046586 0.1113728 0.1505031 0.1948376 0.1265665 0.0951127 0.1337595 0.1676201 0.0979833 0.1497165 0.1790469 0.0642012 0.1316758 0.1216971 0.1330165 0.0738542 0.1064608 0.1098721 0.0680876 0.0973538 0.1295942 0.1341008 0.1426565 0.075538 0.1052144 0.26617 0.1592851 0.2249508 0.0564496 0.0667719 0.0645952 0.1899834 0.1089968 0.0457902 0.1690543 0.1552118 0.0968053 0.0826706 0.1214419 0.0510864 0.1188844 0.1628096 0.0534676 0.3261776 0.0835218 0.1413339 0.0591224 0.0894819 0.276513 0.1126148 0.0798463 0.1390213 0.0584835 0.1085118 0.0719115 0.1569655 0.1219924 0.1635272 0.0652682 0.049684 0.0887152 0.1616511 0.0797794 0.1617714 0.0405759 0.0752471 0.1229511 0.0414937 0.1259918 0.2053494 0.2452263 0.114136 0.1545071 0.1396375 0.1143913 0.1569974 0.0825216 0.0572018 0.1074645 0.0588906 0.0430234 0.0684052 0.0818488 0.2261985 0.2579577 0.054566 0.1042683 0.0090225 0.1202392 0.0708247 0.1668506 0.0960138 0.0532848 0.0799214 0.0400078 0.183503 0.1701952 0.0715921 0.0729518 0.1575609 0.0680175 0.0747483 0.0697683 0.0896454 0.0747281 0.0532165 0.220428 0.0302877 0.3231256 0.1066207 0.1138625 0.00875 0.0053605 0.1133566 0.0929342 0.0401265 0.2213786 0.0030135 0.0048454 0.1754857 0.0021916 0.0011029 0.0857448 0.1665857 Pyruvic Acid 0.2642384 0.2953782 0.556041 0.3069869 0.3310985 0.3318238 0.2552658 0.2452695 0.207488 0.239748 0.3476057 0.271566 0.3057243 0.338368 0.3456166 0.3851953 0.3073976 0.2007695 0.525177 0.3525797 0.2454175 0.2584167 0.2679976 0.3927661 0.3722433 0.3148124 0.263349 0.5396723 0.370289 0.4261472 0.3620285 0.3850723 0.3484847 0.33453 0.386436 0.3115282 0.3806398 0.2334503 0.2779721 0.4832807 0.2260225 0.5608469 0.249117 0.2709012 0.3085137 0.3431932 0.205325 0.368801 0.3942602 0.2060256 0.3425821 0.26387 0.306456 0.2324879 0.2692734 0.1794736 0.188739 0.3926772 0.2244068 0.1772897 0.3911795 0.3978627 0.292487 0.5561037 0.1772964 0.5435175 0.1924998 0.2534415 0.3697455 0.2225038 0.3184243 0.3313656 0.3723337 0.2971496 0.182587 0.4724297 0.425628 0.2562641 0.1670873 0.2040308 0.3256847 0.2996224 0.245856 0.3552246 0.1565619 0.2759334 0.311809 0.2130791 0.3244142 0.4998492 0.2753357 0.5044885 0.4862786 0.6226929 0.2780696 0.3731424 0.2596305 0.1611007 0.3329656 0.1677342 0.1158221 0.3248658 0.3495102 0.2403941 0.5001501 0.3570637 0.2862979 0.226093 0.2741613 0.3658546 0.3101446 0.3132804 0.1587928 0.4003714 0.3078532 0.2844272 0.139353 0.1843805 0.2274195 0.273647 0.1863837 0.6139461 0.1529888 0.2422295 0.1090254 0.3243604 0.3753826 0.272912 0.3983771 0.390072 0.5205401 0.3655016 0.237925 0.3192098 0.2269108 0.1690859 0.1845928 0.3923024 0.2818275 0.0791499 0.1477263 0.1545107 0.278999 0.4552163 2.3-Butanediol 0.9668707 1.0889451 0.9067544 0.8733571 0.9119084 0.9578039 0.9906153 1.1020819 0.8482977 0.9262526 0.9565458 0.8042041 0.9219569 0.9751967 0.9635689 0.9405749 1.0538394 0.6257303 1.1999016 1.0324154 1.0154111 0.8293001 0.9125055 0.9952108 0.9854045 0.9794066 0.7337905 1.1298891 0.9674391 1.0027094 0.9790069 1.0322439 1.025912 1.0774783 1.0879262 0.9880355 0.926587 0.9555791 0.9683594 1.0497408 0.9443146 1.0457067 0.8046844 0.8500546 0.8733749 1.1146745 0.5866119 0.983831 1.0969518 0.7517299 0.6994525 0.927787 1.0458836 0.8232195 0.9146348 0.7133995 0.8163656 1.0345702 0.8790265 0.5937113 1.1155154 0.8737579 1.0938124 1.1798422 0.7615678 1.1281894 0.6514211 1.0592329 1.092921 0.8813752 1.0724261 0.9816726 1.0245119 0.7880092 0.5841962 1.1419509 1.042738 1.0093818 0.6076376 0.632472 1.0971641 0.69639 1.0199799 0.9967523 0.8645608 0.9788387 1.0781893 0.8720954 0.9331509 1.0591867 0.7165905 0.9431426 1.0155739 1.1056659 0.9965591 1.0821302 0.7712138 0.5320824 0.9217223 0.797369 0.6980672 0.9339216 0.8562413 0.7471442 0.9287025 1.0693588 1.0101988 0.5556418 0.6277961 1.0790721 1.1430429 1.105547 0.5185467 1.0198926 1.1273358 1.0428326 0.6263552 0.5280471 0.7109209 0.9996804 0.82262 1.2053108 0.5025945 0.7310348 0.4345549 0.9494752 1.0310867 0.6740426 1.2393264 1.0657877 1.2294746 1.3988755 0.8159556 0.9230452 0.3919024 0.4367656 0.4256151 0.9201039 0.5806126 0.4419259 0.3334944 0.3089044 0.7394013 1.1167253 L-Lactic acid 4.4119692 5.1230896 4.0399407 3.8475914 4.0622258 4.3718219 4.5469843 5.2030985 3.7092607 4.1378414 4.3585996 3.4922869 4.1662654 4.4945415 4.409622 4.3077714 4.9579208 2.6271871 5.8991298 4.9007716 4.7451108 3.6388729 4.1099926 4.6052046 4.529722 4.5131651 3.1615722 5.431643 4.4148891 4.6575426 4.4842603 4.8193136 4.7930045 5.1500967 5.198597 4.5464239 4.153686 4.3782103 4.4341997 4.978856 4.3176248 4.9615975 3.5332904 3.747478 3.8745813 5.3076053 2.4295235 4.535521 5.26892 3.2184133 2.9679942 4.1917692 4.9095142 3.5961562 4.1877113 3.023311 3.5729436 4.8650004 3.8851212 2.441042 5.3120393 3.8957083 5.1430971 5.7601919 3.254402 5.4211316 2.7017802 4.9819307 5.184214 3.8754357 5.0632715 4.4874113 4.8139914 3.3494988 2.3752418 5.4127117 4.8743676 4.6508074 2.4726109 2.6003989 5.1058498 2.8674423 4.6841119 4.5037708 3.8152281 4.4498096 4.9969425 3.8323675 4.1400793 4.9680767 2.9935665 4.2636101 4.7355078 5.2379051 4.5051771 5.1417735 3.3062429 2.0757908 4.1469408 3.3452604 2.8128059 4.1597587 3.6745759 3.0749428 4.1191753 4.9809156 4.5495659 2.1304294 2.4700874 5.0312889 5.3655604 5.1120864 1.9692064 4.5911372 5.2915644 4.7534473 2.5377497 2.0539946 2.9541484 4.6537066 3.6108634 5.8635486 1.9873127 3.1174425 1.753771 4.2545103 4.8332412 2.8764925 6.1565391 4.9151088 6.0547799 7.0375215 3.7085923 4.3820414 1.6249694 1.8798596 1.8203081 4.5408931 2.5291464 1.8825218 1.405964 1.2992835 3.5732084 5.7105705 "2,3-dihydroxy-butane" 0.0158766 0.0141026 0.0144781 0.0166083 0.0207312 0.0151809 0.0176469 0.0201281 0.0154406 0.0173624 0.0175678 0.0283929 0.0161256 0.0185409 0.0212927 0.0187916 0.018434 0.0179775 0.0133312 0.0173131 0.0179395 0.0202666 0.0183142 0.0203309 0.0163902 0.019084 0.0163892 0.0182462 0.0189773 0.0160266 0.0176009 0.0198132 0.0181996 0.0207531 0.0204096 0.0180978 0.0231619 0.0203163 0.0202682 0.0208334 0.0208306 0.0213434 0.0185734 0.0202348 0.021124 0.0187558 0.0203819 0.0207838 0.0185866 0.0186735 0.0216885 0.0181992 0.0193553 0.0197524 0.0203392 0.0178502 0.0244454 0.0187058 0.018305 0.0169209 0.0184618 0.0221591 0.0180683 0.0173162 0.0193067 0.0179299 0.0217217 0.0222229 0.0217005 0.0222094 0.0212084 0.0230027 0.0214873 0.0178201 0.0210586 0.020732 0.0215359 0.0212081 0.022782 0.0211895 0.0240196 0.0251792 0.0246969 0.0244882 0.0250723 0.0238385 0.0201508 0.0205865 0.0198464 0.0170489 0.0163556 0.013823 0.0151165 0.0146884 0.015043 0.0157672 0.0150325 0.01863 0.0184485 0.0197861 0.0334193 0.020421 0.0212971 0.0187397 0.0182065 0.0197296 0.0186272 0.0190641 0.0167043 0.0182162 0.0175753 0.0148688 0.0176865 0.0157079 0.0152457 0.0137464 0.0097909 0.0179166 0.0221185 0.0138861 0.0125336 0.0123614 0.0264018 0.0129837 0.0220159 0.0135969 0.0149135 0.0118685 0.0164417 0.0147357 0.0184859 0.0201505 0.0120059 0.0155075 0.0165839 0.016153 0.0270043 0.0121357 0.0065402 0.0100347 0.0178395 0.0124552 0.0155097 0.0141273 Glycolic acid 0.0184577 0.0149786 0.017368 0.0178235 0.0194693 0.0181466 0.0244433 0.0250778 0.0134159 0.0230453 0.0208434 0.0252696 0.0180751 0.0241069 0.015672 0.0264285 0.0243257 0.0148675 0.0233285 0.0219152 0.0232747 0.0153231 0.0314855 0.0214624 0.017936 0.0251081 0.0170313 0.0206316 0.0214972 0.0199668 0.0230446 0.0240958 0.020801 0.0186209 0.0273677 0.0162468 0.0211347 0.0161577 0.0234954 0.0203645 0.017087 0.0207309 0.0170666 0.0188406 0.0202756 0.0271877 0.0149547 0.0200493 0.0208865 0.0151785 0.0140338 0.0206645 0.0201561 0.0201892 0.0163055 0.013334 0.0151605 0.0178853 0.0234826 0.0157396 0.0223869 0.0176102 0.018029 0.018423 0.0137855 0.0195469 0.0123235 0.0188791 0.0179133 0.0215295 0.0192283 0.0229597 0.017799 0.0129827 0.0191316 0.0193649 0.0189039 0.021783 0.0112705 0.011999 0.0189953 0.0163406 0.0227964 0.0200942 0.0196738 0.01755 0.020772 0.0188488 0.0261606 0.0222798 0.0172052 0.0282172 0.0257762 0.0195168 0.0232099 0.0195412 0.0168905 0.0124427 0.0133013 0.0182538 0.0239107 0.0209036 0.0215075 0.0143106 0.0191558 0.0274965 0.0222074 0.0133668 0.0161948 0.0214295 0.0240568 0.0218369 0.0138661 0.0161285 0.0248057 0.0196382 0.0115468 0.0120888 0.020553 0.0211019 0.0166849 0.0191027 0.0114666 0.0181255 0.0164539 0.0189746 0.022121 0.0143786 0.032949 0.0179745 0.0191401 0.0227627 0.0170957 0.0181246 0.0151765 0.0161967 0.0187347 0.0147288 0.0122488 0.0129008 0.0126777 0.0131744 0.0192965 0.0161863 Butylbenzene 0.0087445 0.0104832 0.0088198 0.0087303 0.0096709 0.0090187 0.0091683 0.0109889 0.0181735 0.0117996 0.0115786 0.0103447 0.0111537 0.0101907 0.0108999 0.0123428 0.0124928 0.020862 0.029963 0.0104168 0.0115907 0.0113842 0.0105974 0.0123073 0.0111143 0.009393 0.0108647 0.0124119 0.0128347 0.0110782 0.0114365 0.0121107 0.0106458 0.0131749 0.0105003 0.0103294 0.0117862 0.0118183 0.0120572 0.0113163 0.0101918 0.0120743 0.01056 0.0112829 0.0112487 0.0067514 0.0072209 0.010484 0.0104805 0.0147939 0.0095561 0.0081588 0.0088573 0.0089953 0.0077558 0.0088672 0.0089623 0.0093561 0.0069457 0.0090634 0.0086177 0.006389 0.0091454 0.0085705 0.0078869 0.0076136 0.0084614 0.0084486 0.0088512 0.0100745 0.0074281 0.0094961 0.008175 0.0087327 0.0089408 0.009376 0.0118087 0.0113794 0.0191577 0.0135495 0.0111182 0.0095548 0.0107657 0.021407 0.0094131 0.0107338 0.0093061 0.0097405 0.0102362 0.010747 0.0075934 0.0106694 0.0117715 0.0101729 0.0126997 0.0098084 0.0092024 0.0159828 0.0097987 0.0113459 0.0120248 0.0095 0.0131838 0.0103396 0.0127518 0.0116188 0.013232 0.0222648 0.0122636 0.0136403 0.0119501 0.0094916 0.0172002 0.0107412 0.0118751 0.0132309 0.0086719 0.0198811 0.0111157 0.0102728 0.0102198 0.0102935 0.0197073 0.0095797 0.0158038 0.0120802 0.0118473 0.0122262 0.0145848 0.0135667 0.0140826 0.0208381 0.0123467 0.0121792 0.0273533 0.0277532 0.0134525 0.016552 0.0126585 0.0142759 0.0138095 0.013862 0.0103433 0.0109692 Valeramide 0.0720201 0.0794826 0.0739763 0.0766053 0.0757751 0.0759698 0.0749904 0.0815961 0.1099668 0.0850772 0.0848444 0.0797176 0.0841965 0.0797626 0.0839228 0.0857405 0.0854671 0.1200701 0.1577944 0.0750344 0.0774395 0.0806399 0.0710472 0.0764182 0.0747755 0.0644465 0.0688617 0.0735236 0.0763079 0.0668873 0.0679155 0.0708795 0.0709328 0.0748028 0.0685859 0.0701329 0.0811272 0.0777117 0.0777244 0.0782172 0.0756253 0.0822553 0.0794268 0.0847259 0.0789624 0.0652513 0.06878 0.0830404 0.0818902 0.1064598 0.0840268 0.0765537 0.0795191 0.0817314 0.0788289 0.0856697 0.0831999 0.0895867 0.0778315 0.0914151 0.0864137 0.0779545 0.0872443 0.0829246 0.0818699 0.0802653 0.0878044 0.0807019 0.0790132 0.0818624 0.0686111 0.0768378 0.0719606 0.0759799 0.0739247 0.0712639 0.0861025 0.0813096 0.1187173 0.0940666 0.0833485 0.0793525 0.0812506 0.1303159 0.0800743 0.0869835 0.080978 0.0809686 0.0830652 0.0827212 0.0746049 0.0796147 0.080879 0.078149 0.0870229 0.0735516 0.0724775 0.1048882 0.0750982 0.0799384 0.075665 0.0670433 0.0834697 0.0760769 0.0782543 0.0750159 0.0789841 0.1218116 0.0765595 0.0849651 0.0770048 0.0681999 0.1061558 0.0752887 0.0789881 0.0887142 0.0695508 0.1254375 0.0840213 0.0768051 0.0802552 0.0753012 0.1156516 0.0709825 0.0934923 0.0768132 0.0727684 0.0716902 0.0774458 0.0722526 0.077378 0.0986244 0.0625835 0.0598458 0.1281747 0.1301207 0.0623028 0.0746539 0.0549796 0.0623489 0.0672038 0.0693295 0.0537066 0.0493186 L-Valine 1.3353149 1.8889197 1.0293173 1.5984412 1.5771985 1.9224387 1.5233851 1.5448049 1.0190672 1.518797 1.5145207 1.4586678 1.244507 1.4328959 1.6897676 1.3161071 1.2931276 0.9821538 3.1100861 1.7332481 1.392775 1.1516584 1.2947321 1.814124 1.5807567 1.1438274 1.3747494 1.6527398 1.6672458 1.3093982 2.0418002 1.2264257 1.5379978 1.6279956 1.8349512 1.2358426 1.7329525 1.9696537 1.1024582 1.2964995 1.2911572 1.469945 1.6321932 1.4418626 1.218483 1.9291294 1.6709788 1.6146513 1.2781723 1.2632484 1.0579614 1.4358685 1.4131577 0.6058437 1.4246815 1.9954856 1.0452663 1.6900158 1.3343321 0.7764398 1.3970959 1.1251667 1.2701825 2.1185555 0.9882064 1.5077612 0.7450342 1.5665435 2.0242249 1.3292414 0.8210543 1.7981702 1.0832829 0.8119772 0.8750596 1.4376243 1.1961578 1.6655431 1.0546612 0.7988413 1.1386433 1.611092 1.6251453 1.4284126 1.0751249 1.1779685 1.1476195 0.7730496 1.2580645 1.7568065 1.5748357 1.0787519 1.6079197 1.9630004 1.3993374 1.4043169 1.3680857 0.9260372 1.6284817 1.0450971 0.7148081 0.8962834 1.9635664 1.9186061 1.7776999 1.1871896 1.3779183 0.6972924 1.4110451 1.0649178 1.4315746 1.5304065 1.1341213 0.490503 1.0941692 2.5257405 1.2013107 1.3625696 1.1744541 1.2403551 1.1142146 0.8905478 1.1058865 1.2320967 0.964592 1.164683 2.0674532 1.095919 2.0289063 1.5583496 1.2586874 1.9562579 1.4905288 1.3158808 1.6781234 1.3731104 2.2758513 0.9010719 0.9008531 2.0284146 1.0235764 0.9516321 1.1809794 1.6368374 L-Alanine 1.7407742 2.0266263 1.9242289 1.874721 2.7643087 2.0799286 1.8559514 2.2891615 2.0757217 1.8405103 1.8976876 2.2642162 2.0851833 2.0507803 1.9792737 1.8621821 1.9029762 2.0593189 2.534127 1.6051768 2.0467212 1.9943837 2.1489372 2.0133048 1.8194323 1.8955518 1.8363299 1.8828792 1.8809301 1.9496922 1.7265713 1.9273011 1.8779934 1.9803499 2.0033505 1.8885562 1.9777582 1.9199063 1.9419411 1.7721087 1.875918 1.9955166 1.8746901 1.9994553 2.1459955 1.4486508 1.5790523 1.8185367 1.6106663 1.7782603 1.9049678 1.7438697 1.4215462 1.6849119 1.7598312 1.9489202 2.0242599 1.9622556 2.3413953 2.167872 1.9595959 2.7265621 1.8667904 4.1310344 2.0964468 2.0125926 2.2955055 2.346346 2.2342084 2.4488759 2.3432532 2.2468537 1.9999129 2.0945991 2.2995676 1.9374408 2.4430766 2.5238988 2.2498277 2.1957836 1.8188475 2.2195514 2.3336033 1.9866531 2.0092786 1.4677695 2.0290341 1.7263882 2.1902289 1.7505116 1.6159682 1.8750351 2.1246255 2.068251 1.6035141 1.8462862 1.858117 2.0804174 2.2820739 1.9291047 1.7565539 1.9536811 2.2753315 2.2394163 1.8180734 1.3909515 1.9588652 1.5057205 1.8459328 1.7730382 2.0949445 2.1404515 2.0573511 1.8627873 1.9287065 2.4942431 1.9139679 2.0754653 1.8941899 2.0347021 1.762396 1.9929345 2.1921857 1.9182223 1.532429 1.9820244 2.1308492 1.5567119 1.9509211 2.0959944 1.70297 1.1647829 1.5112684 1.6929678 2.3033248 1.9017737 2.7758491 1.6750124 2.0604274 2.0052115 1.73226 2.0418799 1.9133954 2.8928189 2-Ketoisovaleric acid 0.1874976 0.1888182 0.1879669 0.1881112 0.1893054 0.1875001 0.1911747 0.1986807 0.2866341 0.2061052 0.2169157 0.1991668 0.1997582 0.1976451 0.2140382 0.2224544 0.2181368 0.3140509 0.4266251 0.1862219 0.1993931 0.196309 0.1802366 0.1944578 0.184101 0.1613842 0.1740386 0.1881843 0.1940896 0.1740292 0.1720781 0.1871119 0.1736153 0.1941923 0.1735205 0.1726327 0.1917403 0.1897846 0.1903483 0.1957701 0.1828346 0.2107343 0.1983721 0.2061508 0.1986174 0.1674853 0.1795619 0.2134394 0.2106995 0.2633912 0.2031119 0.1911766 0.2030584 0.1986959 0.2046893 0.2154303 0.2091191 0.2288216 0.2027834 0.2214126 0.218093 0.2007195 0.214812 0.2135623 0.199124 0.2183514 0.2133997 0.202541 0.2046677 0.2078815 0.1716376 0.19993 0.1764994 0.1754931 0.1833268 0.179917 0.2060684 0.1940908 0.2976598 0.2253487 0.2066451 0.1931307 0.2110239 0.2715264 0.19283 0.2239981 0.2045122 0.2025703 0.2080767 0.2224123 0.1955344 0.2155575 0.2165036 0.2009001 0.2172457 0.1830455 0.1815287 0.2502209 0.1982924 0.1923053 0.1864597 0.1683848 0.2156884 0.1746575 0.2067275 0.2240208 0.1973002 0.2958584 0.1817636 0.2003905 0.2001331 0.164708 0.2578646 0.1707559 0.2016213 0.2249097 0.1671369 0.3011227 0.1887673 0.1942699 0.1888636 0.1817702 0.2805374 0.1772032 0.2213671 0.1941645 0.186473 0.1776965 0.2041236 0.1849662 0.1915293 0.2522117 0.1730009 0.1609566 0.3236855 0.3248207 0.1415368 0.1872569 0.1274236 0.1537146 0.1604959 0.1411898 0.1415532 0.1222604 "1,2 - dihydroxy-cyclohexene" 1.3093747 1.5350512 1.4331772 1.4386201 1.9745077 1.517162 1.3971984 1.7211188 1.7016829 1.4482971 1.4323371 1.7654597 1.6181776 1.5413742 1.4836375 1.3043982 1.3455458 1.7176409 1.3391988 1.1054911 1.5837811 1.5693779 1.6185551 1.6286375 1.4927287 1.4304472 1.3807878 1.308142 1.4316128 1.4040113 1.2710975 1.4307862 1.398877 1.3559606 1.4587057 1.4436479 1.4359601 1.3956821 1.5193084 1.3524921 1.3815302 1.4697893 1.3190217 1.6030527 1.600943 1.0514454 1.2909087 1.4175217 1.3270144 1.5223882 1.4564523 1.3274538 0.9566103 1.1408978 1.3593195 1.4758405 1.6309053 1.2258741 1.6044201 1.9244949 1.595165 1.9872817 1.5348024 1.9906173 1.6096447 1.5570612 2.012613 2.0705549 1.7239949 2.0583938 2.032031 1.938654 1.4525571 1.8768343 2.0799999 1.2759618 1.8111058 2.0095242 2.0255719 1.8993517 1.5039266 1.658351 1.7425548 1.6405022 1.7550713 1.2298318 1.7421975 1.3982125 1.3997339 1.2688658 1.2144327 1.4155978 1.1272742 1.4261122 1.1962736 1.4421167 1.126331 1.595707 1.6498615 1.598461 1.4804302 1.393221 1.4677041 1.3082125 1.3717081 0.8676672 1.56321 1.1990087 1.4134325 1.4929968 1.3944642 1.651224 1.7476002 1.244015 1.2519768 1.9331639 1.7588957 1.7979999 1.4770265 1.7002156 1.4095885 1.4889844 2.0055094 1.6381608 1.3081702 1.7869817 1.546488 1.2386349 1.2550197 1.7737453 1.3138465 0.8552787 1.2012933 1.1715406 1.9326444 1.5295373 1.9291705 1.3471054 1.745569 1.6963028 1.4254468 1.7306759 1.497409 1.1000713 2-Hydroxybutyric acid 0.639067 0.5748557 1.1364081 0.6395766 0.4664147 0.4466131 1.1104809 0.5890966 0.4923258 0.7162709 1.1866865 1.4760936 0.4800256 0.4931946 0.8321154 0.7199057 0.6109701 0.4008449 1.8467958 0.9002609 0.7313913 0.8807613 0.643695 1.2991017 0.7905579 0.9146467 0.7721224 0.7301424 0.7719732 0.9134182 0.7404936 0.5225961 0.8468138 0.5565878 0.4846289 0.504301 0.471669 0.4535501 0.3805662 0.6182116 0.7230872 1.2923902 0.9976642 0.5337497 0.6470879 1.0881435 1.0387426 1.3887937 0.7565975 0.3847352 0.5036807 1.2427936 0.5592897 0.3689171 1.4895336 0.8712671 0.579328 0.4591261 0.5428338 0.3186524 1.2244515 1.3867766 0.3554964 2.4532536 0.7025186 1.7518812 0.3363355 0.6863517 1.6583477 0.898892 0.732858 1.0555305 0.5261725 0.623749 0.4126914 0.8639907 0.5331482 0.6264085 0.4289724 0.3194119 0.7638143 1.1158925 0.6213556 0.890583 0.3314115 1.0299615 0.7997775 0.4552226 1.2229411 2.5616334 1.5717521 1.4080819 0.7095728 0.5470945 0.709328 1.1984899 0.9101026 0.3222086 0.8387399 0.7566924 0.6590892 0.7378935 0.4994505 0.7303548 1.419633 1.9823684 1.0746311 0.4027735 0.7767327 0.850494 2.1301418 0.8432914 0.3080687 0.3787731 0.3204164 0.8004731 1.3759287 0.2532024 0.292387 0.9824013 0.4798194 1.2443012 0.2765873 0.9243774 0.4715728 0.9482563 0.7603219 0.4337112 2.1341078 0.9022168 0.8734761 0.7426786 0.8376775 0.8469549 0.3105876 0.1939941 0.9532844 0.5837293 0.4971396 1.0441408 0.5751421 1.2989634 1.4743421 1.0573233 m-Cresol 0.0095831 0.0203252 0.0136358 0.0251406 0.0353736 0.0429164 0.0137853 0.0334663 0.0202675 0.0146539 0.019179 0.0106748 0.0096081 0.0125504 0.0107929 0.0182118 0.0113298 0.0124373 0.0092243 0.0087745 0.0087709 0.013166 0.0798816 0.0174314 0.0142967 0.0587923 0.0149238 0.0100939 0.0190743 0.0126513 0.0129915 0.0127385 0.0092266 0.0080682 0.0069218 0.0118741 0.0104338 0.0260799 0.0132693 0.01002 0.0124642 0.0346156 0.0179355 0.0191688 0.0139235 0.0163344 0.0135573 0.0096723 0.0115915 0.0180403 0.015397 0.009496 0.020653 0.0228314 0.0148287 0.0134693 0.0123263 0.0118734 0.0172864 0.0155788 0.011354 0.0136798 0.0275969 0.015963 0.0248417 0.0114131 0.0151661 0.0126462 0.0095147 0.0084618 0.0237009 0.0150418 0.0111917 0.0321378 0.0175801 0.0267117 0.0123698 0.0120677 0.017244 0.0189788 0.014373 0.0129495 0.0100847 0.0171948 0.1020611 0.0192552 0.0145192 0.0251552 0.0137023 0.0112535 0.0094085 0.0194261 0.0124013 0.009553 0.0086319 0.0207025 0.0135929 0.0130383 0.0096083 0.0232659 0.0109978 0.017419 0.021708 0.010503 0.0076526 0.0119872 0.013834 0.0214812 0.0179842 0.0108045 0.011939 0.011792 0.0138618 0.0189633 0.0162391 0.0079972 0.0131898 0.0272493 0.0175709 0.0105172 0.0164734 0.0119916 0.0122331 0.0147442 0.0121473 0.0078163 0.02379 0.0121644 0.0122071 0.0291134 0.0191378 0.0104968 0.0123842 0.0085924 0.0181446 0.016267 0.0073662 0.0136099 0.01816 0.0164779 0.0127708 0.0075584 0.0158713 0.0085643 (R)-3-Hydroxybutyric acid 0.1923168 0.1608202 0.1490944 0.2003761 0.1459902 0.1416813 0.3243261 0.1190444 0.1241842 0.209345 0.3789564 0.1615135 0.1373145 0.1043922 0.2123463 0.1895393 0.1226475 0.1165706 2.0374557 0.2188589 0.1603432 0.2462279 0.1557428 0.6673063 0.4434324 0.5508415 0.3201801 0.1289919 0.2844142 0.1481285 0.190519 0.1896805 0.1855963 0.1377812 0.1171443 0.1290566 0.1298265 0.1405304 0.1225146 0.2427967 0.2542272 0.9491799 0.5808791 0.1651113 0.2984854 0.7302757 0.2492299 0.2873233 0.2860344 0.1327031 0.1657534 0.249195 0.1498658 0.137254 0.5189441 0.1427496 0.1393096 0.1189184 0.1489752 0.0950087 0.3537443 0.2357957 0.1401013 0.5710954 0.1487497 0.2847293 0.1023746 0.1981105 0.1785664 0.1883469 0.7303582 0.3461766 0.1342105 0.1531935 0.1301155 0.1337273 0.1004995 0.1253353 0.1561677 0.0938998 0.1348462 0.1407787 0.1291384 0.2332651 0.1061717 0.5592948 0.2158501 0.1648946 0.2149051 0.2222808 0.4703438 0.6717911 0.1110367 0.1282936 0.126936 1.0415711 0.2719517 0.0828867 0.2088016 0.2281255 0.4137213 0.4117007 0.1318486 0.1664061 0.3133226 0.8335801 0.2350295 0.1014921 0.2298996 0.5361873 0.3014093 0.1374492 0.0932107 0.1321966 0.0773163 0.111412 0.9123799 0.0759446 0.1394454 0.2693201 0.1719658 0.1287323 0.1083894 0.7147246 0.0993463 0.2166836 0.132209 0.1073875 0.5763392 0.1247951 1.2716114 0.1537485 0.5364652 0.277676 0.0845884 0.0672527 0.1268604 0.1026506 0.0723987 0.3438682 0.0693332 0.1716016 0.5934033 0.1860555 2-Hydroxyisovaleric acid (OR) 2-hydroxyisocaproic acid 0.0780388 0.0862269 0.1773617 0.2312835 0.0802046 0.0869721 0.1717743 0.1175267 0.0697838 0.1200624 0.0794031 0.2540058 0.0727093 0.0921424 0.1183326 0.0941567 0.09694 0.0501304 0.2159425 0.131217 0.0864149 0.0739373 0.1568816 0.1897776 0.1039511 0.1114648 0.0800334 0.1107356 0.0919647 0.4255398 0.1068698 0.0697956 0.0854843 0.103747 0.1102633 0.1466538 0.1106717 0.1029857 0.1055402 0.1040465 0.0944422 0.2086398 0.2682596 0.1162859 0.0894355 0.2552657 0.3381689 0.2791654 0.1186209 0.0671535 0.1128612 0.1867568 0.1100448 0.0973605 0.2045807 0.1222092 0.0712645 0.1008029 0.076012 0.0485706 0.2379031 0.1894782 0.0986421 0.1834663 0.1182864 0.3737211 0.0806588 0.0974469 0.6915693 0.1016861 0.0588838 0.2184782 0.1633086 0.0870269 0.0874312 0.1502364 0.0807545 0.1040779 0.0518824 0.0793705 0.1407652 0.0816594 0.1676176 0.1660411 0.1298146 0.1526742 0.25756 0.0566119 0.1772554 0.3906169 0.1257877 0.1572401 0.0809412 0.0951282 0.1664422 0.1748747 0.0769327 0.0544816 0.1202913 0.068182 0.0962697 0.0764102 0.1592463 0.2917995 0.1460108 0.2818168 0.1344286 0.0711823 0.0981486 0.1235637 0.2327765 0.1395961 0.1038161 0.0857205 0.0813354 0.2317085 0.1035574 0.0488043 0.0524687 0.1065709 0.0457897 0.29091 0.0538985 0.0868583 0.030319 0.1155512 0.3136775 0.0626617 0.5540064 0.2882575 0.1134941 0.24196 0.1101011 0.1048752 0.0640733 0.0902834 0.3853956 0.1170126 0.1619733 0.1435764 0.0763442 0.0891667 0.2118213 0.0861086 2-ketoisocaproic acid 0.0260734 0.0248549 0.0439597 0.0293361 0.0375429 0.0200838 0.0382151 0.036307 0.0292903 0.0366807 0.0620541 0.0457481 0.0236967 0.0204067 0.0617683 0.0336724 0.0251917 0.0197 0.0667118 0.0457263 0.0266499 0.0301393 0.0176093 0.0457439 0.0307227 0.0209261 0.0509036 0.0296151 0.03603 0.0615043 0.03925 0.0412217 0.036554 0.026482 0.0376046 0.0294658 0.0396436 0.0634859 0.0299319 0.0310451 0.0299768 0.0734383 0.0509251 0.0300912 0.0341817 0.035127 0.047267 0.0436131 0.0241943 0.0302218 0.0194273 0.0270274 0.0229569 0.0155315 0.0456487 0.0358874 0.021831 0.0400673 0.0327527 0.0199786 0.033078 0.0495867 0.0194238 0.0555544 0.0192859 0.0509266 0.0258515 0.0348522 0.0457827 0.0380699 0.011569 0.0517491 0.0279274 0.021214 0.0306278 0.0215969 0.029479 0.0317625 0.0255964 0.0219714 0.0282234 0.0287116 0.0379196 0.0362073 0.0176635 0.0395538 0.0269582 0.0230655 0.0334388 0.0542658 0.0589613 0.0450255 0.0424081 0.0365895 0.0396001 0.018912 0.0305682 0.0307021 0.0632597 0.0263075 0.0158513 0.0286899 0.0524245 0.0287246 0.0523044 0.1016465 0.0395877 0.0249559 0.0321496 0.0179622 0.0451707 0.0293677 0.033394 0.0103497 0.056519 0.0486241 0.0327235 0.0277561 0.0191462 0.0299462 0.0285087 0.0200561 0.0216415 0.0488089 0.0204935 0.0397648 0.0354641 0.024406 0.0268472 0.0314182 0.0389542 0.0320863 0.0351813 0.0681676 0.045201 0.0311511 0.0356236 0.0398106 0.0216777 0.0503895 0.0352253 0.0216211 0.0574234 0.0257888 Glyceraldehyde 0.0062958 0.0076879 0.0065892 0.0061285 0.0065515 0.0058885 0.0063776 0.0078418 0.0056728 0.006788 0.0091951 0.0072804 0.0048949 0.0051833 0.0089217 0.0064046 0.0051663 0.0040395 0.0090245 0.0070943 0.0051756 0.0051162 0.0045737 0.0085361 0.0052089 0.0046283 0.007585 0.0070193 0.0061069 0.0089264 0.0066862 0.0071611 0.0058719 0.0066087 0.0078369 0.0051638 0.0074253 0.0119222 0.0064088 0.0073369 0.0067983 0.0126836 0.0108071 0.0063077 0.0059752 0.0081853 0.0079477 0.0078517 0.0048983 0.0058765 0.0034904 0.0054249 0.0057713 0.0036103 0.0072941 0.0069731 0.0047319 0.0080017 0.0072573 0.0045803 0.0065842 0.0081287 0.0053396 0.0122667 0.0039751 0.0085407 0.005244 0.0070463 0.0082884 0.0069702 0.0035556 0.0077545 0.0050998 0.0057087 0.0054058 0.0057263 0.0063818 0.0064375 0.0048743 0.0042385 0.0059453 0.0054298 0.0072988 0.0073348 0.0038143 0.0058626 0.0054363 0.0042232 0.0053953 0.0097331 0.0076188 0.0074117 0.0070056 0.0082295 0.0066466 0.0049323 0.005998 0.0048664 0.0099289 0.0056011 0.0036098 0.0060273 0.0086509 0.005552 0.0089579 0.0139821 0.0071237 0.0050917 0.0072722 0.0037974 0.0082099 0.0062806 0.0065084 0.0031309 0.0095677 0.0094035 0.0069999 0.0054597 0.0052537 0.0060805 0.0061013 0.0043681 0.0037991 0.007403 0.0041142 0.0068159 0.0058352 0.0053657 0.0069258 0.013938 0.010276 0.0074316 0.0049499 0.0103913 0.0082953 0.004442 0.0046037 0.0068541 0.0034034 0.0076848 0.0037229 0.0042841 0.0097406 0.0056693 Benzoic Acid 0.0308847 0.0314775 0.0285427 0.0321419 0.0375477 0.0250906 0.0255479 0.0266811 0.0236793 0.0279611 0.0291414 0.0504461 0.0248211 0.0255097 0.0311151 0.0244939 0.0259128 0.0253874 0.0187633 0.0229119 0.0225018 0.0251593 0.0233028 0.0446218 0.0225803 0.0279231 0.0243108 0.0257496 0.0272627 0.0279902 0.0240845 0.0313323 0.0275238 0.029692 0.030809 0.0311818 0.0350287 0.0352179 0.0337647 0.0305337 0.0333018 0.0311024 0.0298471 0.0383974 0.0336277 0.028058 0.0403695 0.0301644 0.0277709 0.0285722 0.0380968 0.0250948 0.0296861 0.0342739 0.0292907 0.0277957 0.0340182 0.0263188 0.0258303 0.0231255 0.0251984 0.0411212 0.0290199 0.0320824 0.0374674 0.0272647 0.0281044 0.0321337 0.0313902 0.0323717 0.0329209 0.0367656 0.0281807 0.0306526 0.0281822 0.0344997 0.0273922 0.0264787 0.02995 0.0249093 0.0318359 0.0309835 0.0291418 0.0335734 0.0337359 0.0344077 0.0292387 0.030278 0.0302773 0.0260134 0.0277899 0.0222415 0.0276524 0.0226278 0.0210605 0.026879 0.0262904 0.027501 0.0305926 0.0264522 0.0506838 0.0340388 0.0373933 0.033812 0.0299058 0.0341642 0.0283147 0.0332648 0.0355948 0.0327352 0.0296477 0.0271299 0.0349275 0.0303802 0.0326394 0.0300892 0.0260559 0.0393937 0.0259559 0.0309376 0.0268576 0.0275734 0.0434182 0.0284813 0.0307231 0.0259671 0.035088 0.0204564 0.0337956 0.0265177 0.0424332 0.0199572 0.0172322 0.0310496 0.021615 0.0252308 0.0573566 0.0169413 0.0155815 0.0233974 0.0340018 0.0169398 0.0280391 0.0363289 Octanoic acid 0.0315134 0.0464332 0.0253433 0.0240911 0.037169 0.0186542 0.0201153 0.0217212 0.0162929 0.0184323 0.0199989 0.0496225 0.0188883 0.0190465 0.0201407 0.0208959 0.019706 0.0211693 0.0144349 0.0212261 0.0212722 0.0243345 0.0218224 0.0279988 0.0218983 0.0286151 0.0218585 0.0222969 0.0225972 0.0240451 0.0205381 0.0265686 0.0227612 0.0246884 0.0272223 0.027464 0.030307 0.0305452 0.0305258 0.0291563 0.0273004 0.0294874 0.0248067 0.0314841 0.029849 0.0227474 0.029846 0.023372 0.0194481 0.0219824 0.0908705 0.0178942 0.0307457 0.0246699 0.0258485 0.0250821 0.0350965 0.0190981 0.0199573 0.019859 0.019984 0.0327995 0.0235523 0.0241816 0.4977149 0.0226506 0.0263369 0.0294812 0.0271093 0.0285298 0.0260754 0.0277428 0.0251213 0.0256781 0.0253368 0.0296668 0.025878 0.0256887 0.034179 0.0261748 0.0297923 0.081003 0.0304182 0.0310043 0.0366267 0.0310944 0.0257192 0.030759 0.0249087 0.0227157 0.0262196 0.0144872 0.0184266 0.0162108 0.0164077 0.0207664 0.0195974 0.0271655 0.0231321 0.0254045 0.0615231 0.0277184 0.0386972 0.0448883 0.0249821 0.1708996 0.0243257 0.0255469 0.0256292 0.0239221 0.023012 0.0193328 0.0275673 0.0307825 0.0281654 0.0202461 0.0214431 0.0363566 0.081798 0.0206596 0.0207107 0.0202733 0.0451103 0.0210694 0.0402237 0.0181171 0.02153 0.0218503 0.0218858 0.0159962 0.0258006 0.014525 0.0122419 0.0217947 0.0179496 0.0185274 0.05003 0.0128162 0.0136713 0.0217707 0.0330014 0.0204817 0.029886 0.3243222 Glycerol 0.8581917 0.7295025 0.7705866 0.8729333 0.801023 0.7477561 0.7171694 0.7435208 0.7671998 0.7189116 0.7615735 0.7269079 0.6906252 0.6405533 0.757069 0.7448853 0.6679441 0.7648648 2.094696 0.7438424 0.7521966 0.8033796 1.1900516 0.9981632 0.8343087 1.136235 0.8385502 0.8560021 0.755587 1.0385431 0.7842119 1.0321238 0.6862147 0.6634922 0.7302552 0.6033524 0.7676027 0.7284612 0.6597284 0.8262286 0.9074775 0.7295956 0.7557365 0.6654796 0.7773444 0.850295 0.9107539 0.6982588 0.6986338 0.818486 0.889636 0.821752 0.7469648 1.1832497 1.3149518 0.762172 0.7015499 0.5763627 1.2605231 0.6876988 0.7632062 0.859148 0.6321635 2.4441382 3.3495325 0.7526505 0.702309 0.569004 0.7001608 1.0804391 1.6056817 0.66646 1.2725011 0.7094416 0.8020109 0.9923259 0.6219655 0.5653105 0.7095663 0.7055964 0.5600648 0.6929586 0.6339539 0.7341128 1.1413891 0.6909185 0.8363019 1.0238191 0.8573047 0.7392615 0.9354882 0.9914497 0.8801367 0.6010594 0.576508 0.8095238 1.4707055 0.7213042 0.6592245 0.6115821 0.7222681 0.8631919 0.5601554 1.0392819 1.8482573 0.8389249 0.5750555 0.9098592 0.8470603 0.6268898 0.5944417 0.4373172 0.7287049 1.8068085 1.0918532 0.5433512 0.6800832 0.8260976 0.9417368 1.4279178 0.9719433 0.5222586 0.7482721 0.7473273 0.6748328 0.6800927 0.6828911 0.887292 1.1852811 0.5387626 0.6402995 0.5494491 0.6603164 1.8683039 0.911996 0.807109 0.5011586 0.4435075 0.577018 0.7739752 0.4668662 0.6962871 0.6650054 4.9281363 Thioglycolic acid 0.0723046 0.0772736 0.0675524 0.0741812 0.0938857 0.0976283 0.0810537 0.0835332 0.1440214 0.0821956 0.0820888 0.0625354 0.0660052 0.0714227 0.0709068 0.0601687 0.0786172 0.1491062 0.1382476 0.0734399 0.0631884 0.0674018 0.0950249 0.086605 0.0693513 0.0802208 0.0832144 0.0707973 0.0668517 0.0640937 0.0688424 0.0863227 0.0648422 0.0697359 0.0741997 0.0646808 0.0553287 0.0863676 0.0534214 0.0874393 0.0615251 0.0666531 0.0804521 0.0601782 0.0498274 0.0668874 0.0553478 0.0502412 0.0679488 0.1867968 0.079043 0.0601569 0.0621632 0.0571304 0.0579014 0.0597616 0.037359 0.0591001 0.0934845 0.1564726 0.0546448 0.0128123 0.0581288 0.1318694 0.0865327 0.050821 0.1500899 0.0551152 0.0560085 0.0639627 0.091878 0.0521902 0.0675264 0.0514064 0.1588628 0.0442508 0.0615649 0.0564594 0.176733 0.1673211 0.0571497 0.0477988 0.059597 0.0624265 0.0584513 0.0364125 0.0456566 0.0607392 0.0830382 0.0520033 0.0519816 0.0460737 0.0871879 0.0587027 0.0559011 0.0609234 0.0732338 0.1789564 0.0551635 0.0693239 0.0376424 0.0927639 0.044861 0.0471387 0.0718027 0.0363003 0.0548026 0.1794755 0.0806946 0.0529035 0.0493137 0.0341907 0.2168143 0.0712252 0.0897402 0.0823017 0.0776 0.1730465 0.0756924 0.0778813 0.0636838 0.0595343 0.2253232 0.061291 0.0579688 0.0714435 0.0715411 0.0652979 0.09616 0.0665331 0.0616975 0.0840149 0.0623326 0.0940562 0.2466433 0.2263155 0.0110245 0.0523631 0.0567467 0.0826829 0.0477474 0.0682962 0.0659671 0.1298093 Phosphoric acid 1.5463332 1.6994226 1.4480661 1.5962595 2.0841152 2.103436 1.7385241 1.7834061 3.5814755 1.7156748 1.7597345 1.2995885 1.4501705 1.5346971 1.5271579 1.2442587 1.7093563 3.6113732 2.7814822 1.5721713 1.2960197 1.3943433 1.9463928 1.8411525 1.4511161 1.6306452 1.7816973 1.4889902 1.4210655 1.2855364 1.4321205 1.7768436 1.3448107 1.4668913 1.5535503 1.3888875 1.1205516 1.857226 1.0855813 1.878684 1.2128633 1.3403887 1.6989037 1.2522617 1.0000332 1.3821184 1.1030309 1.040748 1.4561847 4.8867289 1.6311787 1.2310496 1.2903839 1.0392635 1.0249027 1.2459158 0.7225824 1.2634071 1.8933016 3.9208022 1.0898555 0.1389119 1.2058921 2.4577477 1.0107377 1.0160727 3.6861932 1.1333979 1.1514293 1.2186896 1.6613915 1.0814518 1.2671187 1.023357 5.8703346 0.7885732 1.2795329 1.1922828 4.4564856 4.3169929 1.1796081 0.9585242 1.2556793 1.2421937 1.0976905 0.6894717 0.8938109 1.2125115 1.7501199 1.0863925 1.0218395 0.8692387 1.8349038 1.3006692 1.1829032 1.2746905 1.3505036 4.5322943 1.1751496 1.4640445 0.6987129 2.0038968 0.9425385 0.8342963 1.2072691 0.6488426 1.1513715 4.2741695 1.709743 1.0727127 1.0186775 0.7032709 5.5468179 1.1451087 1.8021516 1.8065564 1.6082868 3.9852714 1.4913852 1.384014 1.1536973 1.2629063 5.6231886 1.2092674 1.1614799 1.4831282 1.4663446 1.276167 1.9772281 1.4151437 1.2834432 1.8730645 1.2629766 1.6401946 6.2477932 5.3569441 0.124572 1.0378674 1.1121515 1.7102314 0.9438214 1.3729713 1.3338356 1.5776452 L-Threonine 0.2932748 0.3799513 0.2075996 0.2379719 0.2433912 0.4011618 0.2196683 0.5004301 0.2030021 0.1669843 0.2469938 0.3076187 0.2696401 0.4418268 0.2290681 0.2141283 0.2299599 0.2087139 0.3114133 0.2966673 0.234385 0.1490094 0.355004 0.1853518 0.1992136 0.2126809 0.1935899 0.5476789 0.1879109 0.2441006 0.2281962 0.3812677 0.2040726 0.3395188 0.3971645 0.1936149 0.35149 0.2243778 0.1948073 0.3465826 0.3130232 0.1846176 0.201729 0.1767198 0.2851709 0.3023088 0.2152879 0.2390439 0.1392923 0.1790514 0.3806878 0.183486 0.2186399 0.2589585 0.1167625 0.2802542 0.1278099 0.3302676 0.2933527 0.1696265 0.1242856 0.1502183 0.2288128 0.8180737 0.2238458 0.1232006 0.1141184 0.1313784 0.4007516 0.1279681 0.1439493 0.199733 0.105382 0.1251563 0.1463946 0.3545706 0.2868241 0.3116219 0.1547535 0.1634198 0.182139 0.2158277 0.1593184 0.1924566 0.1039727 0.089046 0.2554666 0.1623637 0.1938981 0.1712338 0.3296662 0.1810053 0.3685094 0.3859885 0.2098576 0.2230038 0.2346333 0.202898 0.2019763 0.1353117 0.1026005 0.1633057 0.3491432 0.9250659 0.2271219 0.1621762 0.1748994 0.1428954 0.2715735 0.1452747 0.2077598 0.1549276 0.1750252 0.1475187 0.2167153 0.3341498 0.1556599 0.2198818 0.2357104 0.1824855 0.1375124 0.1726798 0.1511467 0.1122303 0.2025878 0.1497069 0.535171 0.1754015 0.4981479 0.2826294 0.2087748 0.2096783 0.2094607 0.1669325 0.2652129 0.2313415 0.3217365 0.0772345 0.227795 0.1666397 0.0665053 0.1540986 0.127194 0.3427683 Glycine 0.1874554 0.1238689 0.1132947 0.1802606 0.2013412 0.283518 0.11913 0.2746778 0.085805 0.0839856 0.1125132 0.1561945 0.1984389 0.1465246 0.0996084 0.10655 0.0986895 0.1915883 0.4160904 0.0806056 0.097259 0.0552124 0.3197836 0.0826452 0.0923567 0.1163346 0.1461826 0.115726 0.1034615 0.1032611 0.0995367 0.075344 0.080473 0.0986507 0.1858585 0.1128838 0.0797137 0.1144984 0.1355724 0.0641358 0.1077237 0.1117597 0.0957515 0.1165259 0.0925552 0.1353274 0.1024003 0.0830153 0.1304783 0.0846473 0.1434994 0.085193 0.1135745 0.2224256 0.054444 0.1360387 0.0954192 0.1519819 0.2399805 0.1153642 0.0768921 0.1973138 0.1426169 0.8796908 0.119636 0.0735974 0.0746142 0.0753849 0.2456272 0.0621723 0.182996 0.1266765 0.0614037 0.154938 0.0923663 0.2758273 0.1144962 0.1897344 0.096247 0.0798408 0.1058621 0.0858148 0.1020551 0.1882444 0.1625899 0.036132 0.1523545 0.0907825 0.089067 0.0615396 0.0832663 0.0743785 0.2235837 0.1250034 0.0601889 0.1922329 0.1401411 0.0838537 0.0986244 0.0753641 0.1121877 0.0964204 0.1383288 0.4001276 0.0834448 0.065489 0.0784074 0.1070746 0.1375522 0.0969379 0.098208 0.0757398 0.0704792 0.1564615 0.2393164 0.1502138 0.0727201 0.1392849 0.1558782 0.0966146 0.0597578 0.0873266 0.0596409 0.0540653 0.1034161 0.0906532 0.248491 0.0683031 0.1994616 0.1260318 0.1397634 0.1474536 0.0776349 0.0740151 0.1783898 0.131361 0.2287081 0.0407016 0.190341 0.1362005 0.0463372 0.1091012 0.0631749 0.5455119 fumaric acid 0.0114515 0.0173054 0.0093215 0.0112717 0.0203494 0.0120227 0.0203978 0.0133576 0.0043671 0.014047 0.025883 0.0087366 0.0138028 0.0150082 0.0136067 0.0191621 0.0192676 0.0047596 0.0134402 0.0141023 0.014627 0.0188889 0.0158092 0.014494 0.0166809 0.0149401 0.0218049 0.0251463 0.014209 0.0135641 0.0139068 0.0121742 0.0148798 0.0278169 0.0173929 0.0124276 0.0223796 0.0159832 0.0162219 0.015525 0.0143769 0.0222813 0.0193144 0.0122002 0.0117153 0.0219859 0.0056845 0.0167263 0.0185745 0.0054034 0.0050494 0.014842 0.0173667 0.0185437 0.0290738 0.011549 0.0166444 0.0191711 0.0252974 0.0053841 0.0240116 0.0156672 0.0103117 0.023612 0.0163589 0.0221002 0.006065 0.0148013 0.0261976 0.0175599 0.0200238 0.013327 0.0199144 0.0259955 0.0057864 0.0228286 0.0154679 0.0158137 0.0063399 0.0047203 0.0217266 0.0073476 0.0178731 0.0067592 0.00704 0.0136513 0.0173015 0.0086453 0.0173761 0.0193405 0.0106509 0.021418 0.0285562 0.0249535 0.0203342 0.0267727 0.0174821 0.0064545 0.0173896 0.0132972 0.0065424 0.0151396 0.0202457 0.0116186 0.0142953 0.0179031 0.0163139 0.0059704 0.0120889 0.0137543 0.0199596 0.0204233 0.0079266 0.0196838 0.0151933 0.0235879 0.0074049 0.0069125 0.0355741 0.0136597 0.0206265 0.0205711 0.007222 0.0082389 0.0170691 0.0128961 0.016682 0.0160553 0.029118 0.0119465 0.0333164 0.0247373 0.0139536 0.0165017 0.007643 0.0075123 0.0154161 0.0113795 0.0059455 0.0076749 0.0051395 0.004934 0.0641773 0.080324 Glyceric acid 0.0161133 0.0061685 0.0157254 0.0092944 0.0063109 0.0235888 0.0156113 0.0102565 0.0037996 0.0143588 0.0123328 0.0106843 0.0080633 0.0053423 0.0118221 0.0097023 0.0068094 0.0051703 0.0214887 0.0182963 0.0097768 0.0104924 0.0269147 0.0265586 0.0124809 0.0208734 0.0171795 0.0122134 0.0134025 0.0324987 0.020721 0.007008 0.0143791 0.0073151 0.0095384 0.0205974 0.0061955 0.0047809 0.0041753 0.0073605 0.006469 0.0607947 0.0108075 0.0056773 0.006268 0.0178635 0.0198015 0.0170935 0.0104157 0.0063586 0.0120348 0.0149282 0.0065094 0.0174687 0.0136987 0.0154202 0.0090613 0.0052065 0.0061019 0.0038638 0.0095697 0.041745 0.0041358 0.0246917 0.0218941 0.0232372 0.007527 0.0113263 0.0233938 0.0117397 0.0159873 0.007464 0.0052351 0.1011553 0.0079535 0.0126598 0.0043346 0.0061937 0.0037752 0.0020976 0.0074813 0.007272 0.0064136 0.010191 0.018203 0.0066986 0.0218562 0.0055081 0.0533722 0.0415929 0.017524 0.068582 0.0077875 0.0139872 0.0115344 0.0429886 0.0061124 0.0055778 0.011172 0.0033638 0.0024812 0.0182175 0.0075518 0.0192441 0.0134706 0.0200986 0.0138186 0.002418 0.0072969 0.006551 0.041338 0.0193208 0.007893 0.0103107 0.002705 0.0153488 0.0062376 0.0043673 0.004951 0.0138927 0.004837 0.0158927 0.0078183 0.0096059 0.0036185 0.0088738 0.0194922 0.0061223 0.0604132 0.0084769 0.015528 0.008688 0.0142105 0.0124972 0.0046378 0.0053949 0.0245292 0.0110272 0.0043313 0.0144192 0.0033377 0.0083976 0.0254596 0.0050436 1.2.4-Butanetriol 0.0477234 0.0261638 0.0353953 0.034307 0.0477412 0.0694661 0.0228168 0.0425163 0.010981 0.0150601 0.0310219 0.0453311 0.0222462 0.0248682 0.0297687 0.036946 0.0261158 0.0161624 0.2055935 0.0221243 0.0161854 0.0190497 0.0395166 0.0175714 0.0255232 0.0528861 0.033167 0.0242781 0.0288597 0.0378876 0.0234862 0.0431975 0.0223365 0.0267251 0.0225627 0.0236194 0.0271326 0.023222 0.0153598 0.0248545 0.0347839 0.1709887 0.0258259 0.0244865 0.0354868 0.0220265 0.036039 0.0223593 0.0234139 0.0086945 0.0282799 0.022566 0.0226848 0.0638537 0.0326367 0.0252174 0.0289483 0.0156463 0.0149175 0.0074359 0.0187621 0.0854321 0.0197217 0.0134916 0.0455806 0.0120793 0.0133213 0.0131458 0.0118757 0.0130994 0.0208944 0.0223952 0.0247061 0.0346177 0.0271997 0.040491 0.0200643 0.0174961 0.0127502 0.01427 0.0175257 0.0350244 0.0197081 0.0156217 0.0804865 0.0397538 0.0223119 0.0296023 0.036566 0.0317536 0.033354 0.035233 0.030112 0.0304635 0.0114037 0.0248177 0.0219214 0.0209458 0.0324286 0.0425962 0.072687 0.0490725 0.0438378 0.0285413 0.0107853 0.0312572 0.0223412 0.0055211 0.0418569 0.0146335 0.0182203 0.0212379 0.0224134 0.0398058 0.0264745 0.0190337 0.021866 0.0158936 0.027606 0.0158208 0.0240216 0.0327022 0.0229611 0.0224866 0.0423203 0.0365148 0.0331834 0.0395989 0.034586 0.0249311 0.0183371 0.0163249 0.0168083 0.035556 0.0191614 0.0087512 0.0444704 0.02214 0.0345823 0.0412924 0.0463993 0.0673872 0.0348305 0.0335561 Iminodiacetic Acid 0.3506891 0.2243443 0.3078224 0.3372533 0.5684382 0.440469 0.4372772 0.3428396 0.223214 0.5897436 0.4552658 0.3499117 0.3960242 0.3912989 0.3412551 0.4812999 0.297839 0.2787058 0.6633613 0.5997156 0.4593779 0.4158882 0.5580975 0.5428609 0.4186171 0.6034224 0.3959266 0.3434321 0.524082 0.448946 0.4167699 0.3198291 0.5319663 0.4983794 0.3579832 0.408917 0.4091593 0.3287342 0.4207278 0.3940846 0.4031261 0.4264394 0.344436 0.348871 0.332639 0.3811056 0.3339387 0.4270139 0.3846847 0.2261804 0.318663 0.4751399 0.4041935 0.3363404 0.3231353 0.3382343 0.2314361 0.3479808 0.5037444 0.3057271 0.3831865 0.1181627 0.3793175 0.4340852 0.2711686 0.3671241 0.1857248 0.3325258 0.3867278 0.4605928 0.3640955 0.3914653 0.2803589 0.281198 0.2325392 0.3377281 0.3860341 0.4079487 0.2823075 0.1867072 0.4208489 0.3174673 0.3632062 0.3432567 0.4289733 0.2358849 0.4836411 0.3127391 0.4380838 0.323973 0.3688154 0.6871657 0.4220686 0.3220703 0.4935112 0.3853354 0.2794969 0.2785009 0.3644214 0.400297 0.2604036 0.3452196 0.34603 0.3933668 0.4535334 0.3829289 0.4072621 0.267467 0.3068931 0.4705945 0.4588901 0.4102224 0.2728697 0.3195131 0.3278111 0.4319317 0.2881635 0.3143733 0.3762063 0.3714092 0.3729863 0.364868 0.2356104 0.3334651 0.2976926 0.3100403 0.3058429 0.3407096 0.4323498 0.3807016 0.3135322 0.3468355 0.4214949 0.2913446 0.2710492 0.2905763 0.143869 0.3453393 0.296532 0.3104933 0.242423 0.2551341 0.3104306 0.2237582 Malic acid 0.0095364 0.0111569 0.0054161 0.009034 0.0092844 0.0101657 0.0078708 0.010889 0.0048115 0.0071321 0.0109054 0.0059317 0.0079323 0.0080189 0.0092444 0.0111181 0.008227 0.0046922 0.0268111 0.0156866 0.0111956 0.0067534 0.0156907 0.0116361 0.0082344 0.0195551 0.0075734 0.0097544 0.0075284 0.0114248 0.0068859 0.012018 0.0095168 0.0110004 0.0096135 0.0091152 0.008371 0.0084065 0.0072628 0.0103287 0.0069193 0.0140317 0.012606 0.0048269 0.0075225 0.00952 0.0037941 0.0061147 0.0073304 0.0031057 0.002833 0.0092683 0.006891 0.0116484 0.009118 0.0031958 0.0034357 0.0077371 0.0076047 0.002023 0.0091891 0.0137185 0.0049083 0.1028617 0.0132574 0.0116005 0.0021611 0.0043069 0.0054703 0.0045726 0.0102191 0.0071041 0.0104042 0.003083 0.0017479 0.0075881 0.0051028 0.0077451 0.0031436 0.0024961 0.0071634 0.0031012 0.0094241 0.0059292 0.0070481 0.0062849 0.0080188 0.0062993 0.0075642 0.0085779 0.0077589 0.0111737 0.0096364 0.011387 0.0074923 0.0090968 0.0142998 0.004314 0.0093862 0.0063351 0.0055802 0.0101655 0.0087832 0.0087544 0.0082152 0.0290977 0.0068274 0.0026281 0.007518 0.0070114 0.012568 0.0113162 0.0033862 0.0103598 0.011582 0.0055273 0.0032078 0.0029713 0.0060186 0.0081736 0.0055049 0.010743 0.0030661 0.0065703 0.004394 0.0063144 0.0094588 0.0078602 0.0123234 0.0105622 0.0125061 0.0073625 0.0066792 0.0105952 0.0045072 0.0049706 0.0026517 0.0070805 0.0041175 0.0032162 0.0021555 0.0022543 0.0062031 0.1212434 Erythritol 0.1132558 0.0264124 0.0285177 0.0289033 0.0319987 0.1224776 0.0227027 0.0411946 0.0173638 0.0171401 0.0264808 0.0213678 0.0258098 0.0172528 0.0217086 0.0459735 0.0211264 0.0170971 0.1803348 0.0263715 0.022465 0.0195194 0.1349358 0.0427199 0.0268398 0.1190617 0.0266244 0.0296827 0.0358842 0.0351505 0.020535 0.0234946 0.0273336 0.0236147 0.0213562 0.0339624 0.0134275 0.0200099 0.0160454 0.0221334 0.0250694 0.1025712 0.1626727 0.0219272 0.0204263 0.0256523 0.0240019 0.021303 0.0321435 0.0148897 0.0470174 0.0253457 0.0237342 0.0717821 0.020669 0.0199007 0.0192158 0.0153964 0.0337699 0.0172717 0.0195729 0.0594439 0.0235093 0.069555 0.0562421 0.0276197 0.0143628 0.0142575 0.0160889 0.0166059 0.0585725 0.0216766 0.0257925 0.1247887 0.0102072 0.0967569 0.016894 0.0167152 0.0147827 0.0136079 0.0164268 0.0120846 0.019196 0.0167531 0.1236064 0.0153732 0.0321516 0.0250625 0.0617461 0.0270919 0.0276235 0.0803203 0.029172 0.0214222 0.0228247 0.0471193 0.0306056 0.0138149 0.0191187 0.0195398 0.0250227 0.0481142 0.0211795 0.0251111 0.02075 0.0245986 0.0183576 0.014695 0.0264331 0.018703 0.020303 0.0228073 0.0257376 0.057695 0.0275747 0.0288425 0.0080219 0.0144342 0.0294212 0.0303614 0.0249241 0.0442777 0.0186424 0.0123859 0.0147132 0.031803 0.0400711 0.0245304 0.0410191 0.0248869 0.0311103 0.0210517 0.0268132 0.0219201 0.0160021 0.0309757 0.0211154 0.0338539 0.0231214 0.0265991 0.0128782 0.0165868 0.0358007 0.0468449 L-5-Oxoproline 0.7503133 0.5374703 0.3943759 0.5697885 0.7147712 0.9146525 0.5637262 0.8959901 0.1984019 0.5186061 0.678069 0.4737991 0.7245435 0.5634995 0.4405873 0.5578943 0.411031 0.313336 0.6950651 0.8523428 0.4672813 0.3601967 0.981722 0.4438089 0.4936549 1.4530385 0.5322114 0.7307364 0.3642254 0.5102957 0.5538754 0.782473 0.6376726 0.686286 0.6589887 0.4624197 0.4984142 0.5484851 0.5057755 0.6448766 0.7598172 0.5485943 0.5979752 0.4214905 0.5154613 0.6825388 0.4551133 0.477451 0.4916699 0.1998791 0.3485791 0.5525207 0.597669 1.0467402 0.5388175 0.5276416 0.4289408 0.700391 0.8516644 0.2396362 0.6603708 0.9464565 0.8037421 2.2389638 0.5770199 0.6184874 0.2407643 0.3747546 0.4952331 0.3838598 0.7662579 0.7340749 0.6208143 0.8073503 0.2409425 0.8547258 0.4897891 0.7217477 0.4624767 0.1707714 0.3731209 0.4296026 0.463333 0.4761429 0.6516124 0.252087 0.5832294 1.2537215 0.5053227 0.8735755 0.48653 0.4891874 0.6855515 0.5401907 0.3629207 0.6410972 0.3793663 0.3092006 0.4063646 0.5278425 0.3881551 0.6832083 0.5601754 0.8784728 0.5846668 0.4643573 0.5683299 0.1676297 0.8034155 0.4523594 0.6716142 0.8952944 0.3331604 0.8521079 0.5702217 0.4869606 0.3905389 0.460372 0.5490667 0.7114904 0.4861027 0.4776051 0.2664554 0.3220879 0.373835 0.509633 1.0083329 0.4608106 0.8436361 0.8992399 0.5783672 0.522073 0.4120755 0.4932024 0.4191983 0.5220832 0.478355 0.3686501 1.9994388 0.5331118 0.2492825 0.3174001 0.3677283 2.0194015 "1,4 - Butanediol" 0.0616883 0.0158443 0.0144314 0.0159502 0.0225515 0.0628261 0.0154407 0.0234378 0.0107327 0.0140747 0.0159967 0.0160051 0.0158012 0.01305 0.0147016 0.0238493 0.0143929 0.0109267 0.0802936 0.0172685 0.0139452 0.0131915 0.0636704 0.0209177 0.0173664 0.0810875 0.0184513 0.0182633 0.0203271 0.0217896 0.0158234 0.0254399 0.0164409 0.0146999 0.0122295 0.0175274 0.0086371 0.0115037 0.0088077 0.0137271 0.014119 0.047289 0.0177595 0.0132607 0.0139307 0.017908 0.0165362 0.0147142 0.0182457 0.009554 0.0218691 0.014437 0.0141248 0.0419357 0.0137731 0.0124016 0.0116402 0.0111574 0.0202498 0.0096742 0.0128096 0.0311133 0.0141188 0.0270255 0.0370478 0.015374 0.0064962 0.0092484 0.0098333 0.0101548 0.0248169 0.0127061 0.01266 0.0645208 0.0070921 0.0287206 0.0110543 0.0105569 0.0084372 0.0067408 0.009038 0.0080793 0.011152 0.0110204 0.084885 0.0097551 0.0179099 0.017474 0.0296869 0.018186 0.0164227 0.042474 0.0178625 0.0153068 0.0150902 0.0243131 0.018295 0.009677 0.0137016 0.0136449 0.012838 0.0247604 0.0157956 0.0148718 0.0128547 0.013875 0.0131202 0.0091222 0.0179156 0.0113839 0.0138669 0.0139922 0.0085088 0.0239558 0.012884 0.0150605 0.0072648 0.0077261 0.0163008 0.0143426 0.0129538 0.0211009 0.0073344 0.0086811 0.0103065 0.0168734 0.0220734 0.0158908 0.0240612 0.017448 0.0169636 0.0134669 0.0157157 0.015375 0.0101749 0.0114126 0.0129939 0.0169031 0.0123929 0.0141514 0.0082402 0.0100698 0.020103 0.0154123 L-Cysteine 0.0264008 0.0186393 0.0142211 0.0161893 0.0571952 0.032133 0.0107394 0.0301723 0.0069769 0.018709 0.0240348 0.0116676 0.0172638 0.0168121 0.011737 0.0181828 0.0150626 0.0166864 0.0205651 0.0178759 0.0147081 0.0077025 0.0326183 0.0141552 0.017248 0.1791312 0.0171316 0.0164537 0.0133553 0.018099 0.0228591 0.0340548 0.0185411 0.0153441 0.0139972 0.0095172 0.0100108 0.0117498 0.0191761 0.0188056 0.016793 0.016518 0.0270741 0.0142222 0.013976 0.0180438 0.012137 0.0109808 0.0258467 0.0109129 0.0107541 0.0056937 0.0129141 0.0292647 0.0137936 0.0108836 0.0062146 0.018859 0.0323529 0.0124764 0.0120329 0.024292 0.0126285 0.0223733 0.0196841 0.0064708 0.0063785 0.0169739 0.0098839 0.0163326 0.023601 0.0074535 0.0132196 0.0156856 0.0102867 0.0139359 0.0155315 0.0099258 0.016181 0.0078813 0.0064345 0.0059756 0.0181616 0.0077089 0.028638 0.0051246 0.0084094 0.0100835 0.0150749 0.0184817 0.0166453 0.0156615 0.0259066 0.0217098 0.011642 0.0161213 0.0196761 0.0151494 0.0122304 0.0124011 0.0087001 0.0204879 0.0312317 0.0151489 0.0076341 0.0162388 0.012821 0.012385 0.0382065 0.0069921 0.0099279 0.0101096 0.00643 0.0128597 0.0211177 0.0114601 0.0129786 0.0137682 0.0305354 0.0158086 0.0132576 0.005588 0.0136595 0.007065 0.0100511 0.016499 0.0195846 0.0122596 0.0163327 0.006859 0.0171749 0.0083479 0.0115522 0.0124397 0.0141145 0.0165848 0.0175865 0.0091758 0.0065853 0.0067851 0.0051603 0.0066103 0.0119305 0.0183218 Alpha-Ketoglutaric acid 0.0145668 0.0078137 0.006626 0.0076471 0.0106189 0.0098309 0.0201733 0.0104919 0.0048353 0.0068586 0.0102852 0.0058956 0.0086912 0.0080985 0.0140587 0.01014 0.0211423 0.0047744 0.0062971 0.0089944 0.0094944 0.0065504 0.0132591 0.0089727 0.0094399 0.0208172 0.0198968 0.0131699 0.0101296 0.0110944 0.0161781 0.007569 0.0116585 0.0099783 0.0104641 0.0073734 0.0110298 0.0095031 0.0062138 0.0120412 0.0140347 0.0118248 0.0071767 0.0054145 0.0108337 0.0105084 0.0104568 0.0117727 0.0090939 0.0050532 0.0044309 0.0074354 0.0098241 0.0107807 0.0069283 0.0123022 0.0052643 0.0070009 0.011281 0.0030856 0.0096598 0.0093081 0.0058484 0.0093495 0.0173988 0.0190469 0.0025969 0.0150555 0.0408593 0.0053362 0.0111027 0.0056146 0.0183537 0.0045932 0.0032274 0.0087876 0.005325 0.0061884 0.0037072 0.0030791 0.0161286 0.0038073 0.0089364 0.0074327 0.027727 0.0074218 0.0102275 0.0105772 0.0090647 0.0220687 0.0098911 0.0097816 0.0091884 0.0337842 0.0074116 0.0201263 0.024485 0.0036727 0.0140524 0.0046811 0.0073889 0.0082536 0.0077118 0.0174368 0.0063932 0.0076919 0.0179226 0.0037283 0.0082778 0.0074572 0.0109807 0.0347008 0.0027578 0.0116679 0.0111698 0.0144275 0.0033636 0.0034172 0.0131123 0.0071431 0.0068551 0.0081787 0.0025807 0.007051 0.0038443 0.0062646 0.0071322 0.0077078 0.0178485 0.0110409 0.0143157 0.0265736 0.0110495 0.0079841 0.0044358 0.0046778 0.0032404 0.0062374 0.0021533 0.0030466 0.0033834 0.0034897 0.0156534 0.0152242 Glycerol 3-phosphate 0.0136903 0.0176774 0.0082912 0.0123469 0.0233236 0.0142694 0.0117569 0.0180435 0.0040653 0.0065152 0.0136466 0.0239887 0.0118656 0.0144118 0.010947 0.0103139 0.0089756 0.0044631 0.0120866 0.0046227 0.0032449 0.0048233 0.0070072 0.0037557 0.0044751 0.0125763 0.0068078 0.0100076 0.0040252 0.0103613 0.0066889 0.0079551 0.0046453 0.0100806 0.009941 0.0053525 0.0075971 0.012127 0.0041404 0.0110582 0.010899 0.0175585 0.0127992 0.0076694 0.009063 0.010448 0.0062205 0.0078344 0.0150133 0.0022274 0.0040578 0.0075944 0.0102475 0.0260664 0.0097154 0.0121131 0.0370818 0.0130055 0.0059958 0.0027571 0.008032 0.0249717 0.0110711 0.0085768 0.0163072 0.0070492 0.003114 0.007743 0.0094823 0.006015 0.0077391 0.0117461 0.0184635 0.0039008 0.0022282 0.0206114 0.0151322 0.0103735 0.0033611 0.0025254 0.0085503 0.0124358 0.0072971 0.0100922 0.0578596 0.0073242 0.0052204 0.0085726 0.017934 0.0112222 0.0094778 0.0047228 0.0139401 0.0126852 0.0044849 0.0056441 0.0080166 0.0029335 0.0109717 0.0087897 0.0316669 0.0236104 0.0128514 0.0109809 0.0059111 0.0142254 0.0085235 0.0027565 0.0148893 0.0050151 0.0068329 0.0065425 0.0047598 0.0154649 0.0074465 0.009726 0.0031792 0.0043977 0.0081391 0.006809 0.0100525 0.0093315 0.0063336 0.0066239 0.0304524 0.011715 0.0174241 0.0109907 0.009559 0.0071447 0.0060588 0.0080734 0.0042919 0.0139827 0.0037018 0.0043368 0.0228857 0.0074474 0.0041554 0.0038887 0.0069135 0.0026784 0.0122813 0.0088418 Azelaic acid 0.0014835 0.0119984 0.0012709 0.0010015 0.1015118 0.00149 0.0009652 0.0010528 0.0011419 0.0013988 0.0011089 0.000964 0.0008 0.0008643 0.0013559 0.0015352 0.0012645 0.0014506 0.0015788 0.0017085 0.0013684 0.0015078 0.0018254 0.0017036 0.0014843 0.0017376 0.0298862 0.0015445 0.0016363 0.0014779 0.0014602 0.0416924 0.0014033 0.0015408 0.0011457 0.0010004 0.0013999 0.0011881 0.0011013 0.0013964 0.0010945 0.0013534 0.0692271 0.0014374 0.0014939 0.0014181 0.0012485 0.0013061 0.0013114 0.0013078 0.0010823 0.0010434 0.0009963 0.0009001 0.0010725 0.0008769 0.0007835 0.0009732 0.1488114 0.0011897 0.0013214 0.0010457 0.0012004 0.0013576 0.0013199 0.0012288 0.0009017 0.0011758 0.0009356 0.0011327 0.0009303 0.0008944 0.0008445 0.000668 0.0009613 0.0010819 0.0009843 0.0009793 0.0013602 0.0011013 0.0010001 0.0011106 0.0014117 0.0011553 0.0017354 0.0012232 0.0014898 0.0013352 0.0015809 0.001416 0.0016264 0.0015493 0.0016869 0.0015146 0.0014882 0.0015875 0.0470193 0.0018026 0.0017048 0.0045962 0.0014522 0.0015232 0.0458511 0.0015256 0.0016204 0.0015819 0.0014196 0.0017994 0.0014898 0.0013667 0.0014417 0.0014439 0.001452 0.0015024 0.0014612 0.0012652 0.0013373 0.0017241 0.1143352 0.0032332 0.0018015 0.0013929 0.0019284 0.0015729 0.0015781 0.0014208 0.0016057 0.0023887 0.0018368 0.0017118 0.0017323 0.0019535 0.0017734 0.001735 0.0021198 0.0021757 0.0016398 0.00172 0.0014968 0.0015924 0.001307 0.0013227 0.0015616 0.00171 Citric acid 0.2427361 0.4318712 0.1056674 0.4344457 0.4728399 0.3052048 0.1658248 0.2751844 0.2289504 0.3041541 0.5881912 0.1880006 0.2917823 0.1520394 0.1741007 0.4563888 0.1342824 0.1651704 0.2855251 0.3455113 0.2190452 0.233396 0.3862024 0.3455581 0.1832498 0.4468182 0.2665537 0.2843755 0.2310409 0.2155705 0.1618719 0.5258317 0.2533584 0.274913 0.1957071 0.2320793 0.3221409 0.413402 0.2507317 0.5181854 0.2094822 0.3152979 0.6038406 0.2016274 0.1968974 0.3160209 0.109544 0.1903919 0.1635708 0.1223621 0.2061635 0.2336074 0.1617854 0.2915922 0.3066473 0.074019 0.1067996 0.1878548 0.5199915 0.1293671 0.2000348 0.0330649 0.1666588 0.6487382 0.2381166 0.1207962 0.0629972 0.0622897 0.0969104 0.1982384 0.3190589 0.2522418 0.1400495 0.0542838 0.082924 0.1063911 0.184758 0.2156792 0.1538041 0.0954688 0.0983987 0.0910734 0.3040705 0.1432542 0.1501266 0.0896435 0.1789132 0.1929122 0.2902945 0.1913935 0.4652103 0.371411 0.4079893 0.2116522 0.2104774 0.3082017 0.943951 0.238409 0.236448 0.2027479 0.1091853 0.2807719 0.6187746 0.1487095 0.2297119 0.2389515 0.1546187 0.121527 0.627085 0.1523204 0.2646143 0.1373269 0.1297577 0.2936485 0.1873138 0.1422012 0.1134985 0.1859495 0.3865655 0.2163032 0.2921246 0.1765586 0.094528 0.2572834 0.1085158 0.1732811 0.2011457 0.3466005 0.3708323 0.177334 0.3183191 0.1534614 0.2578088 0.2586634 0.1401942 0.2223031 0.0751131 0.2881791 0.1638983 0.1601741 0.0659549 0.0830075 0.222186 0.2157059 Unknown 3 0.0121877 0.009762 0.0087082 0.0094099 0.0078395 0.0071356 0.0063751 0.0056868 0.003881 0.0199632 0.0103693 0.007554 0.00433 0.0042802 0.0079581 0.0066311 0.0048375 0.0035297 0.020855 0.0157628 0.0055006 0.0093719 0.0077894 0.0148433 0.0085814 0.0146761 0.0063114 0.0106751 0.0133286 0.0092173 0.0057209 0.0060037 0.0159514 0.0135295 0.0065159 0.0091171 0.0111377 0.0116266 0.00782 0.0125026 0.0098948 0.0161888 0.0072411 0.0104648 0.0056851 0.0073304 0.0091578 0.01266 0.0065597 0.0043381 0.0078624 0.0166042 0.0124446 0.0095988 0.0144132 0.0085619 0.0036425 0.0142493 0.0125163 0.008275 0.0162893 0.0011981 0.0120359 0.0163588 0.0076974 0.0096781 0.0035781 0.0100444 0.0103522 0.0196099 0.0121437 0.0078427 0.0062611 0.0078327 0.0052785 0.010426 0.0120403 0.0113434 0.0054954 0.0035773 0.0060848 0.0076179 0.007983 0.0102377 0.0141454 0.0061867 0.0077713 0.0100712 0.0083015 0.0064829 0.012207 0.0115793 0.0180891 0.006434 0.021727 0.0073868 0.0070048 0.0058439 0.0105589 0.0066462 0.0047847 0.0123067 0.0080532 0.0088255 0.0143828 0.0087207 0.0059424 0.0045719 0.0090618 0.009196 0.0095362 0.0082493 0.0043664 0.0106196 0.0103543 0.0108968 0.0080691 0.0064273 0.0088764 0.0142345 0.0152424 0.0118741 0.0045734 0.012067 0.0064902 0.0041227 0.0043927 0.0122304 0.0085482 0.008357 0.0068205 0.0045307 0.013968 0.0100853 0.0050378 0.0045638 0.000634 0.0117558 0.0086068 0.0082012 0.0043246 0.0055084 0.0102662 0.0057613 N-(2-Acetamido)iminodiacetic acid 0.0267781 0.0223702 0.0223493 0.0272465 0.0252667 0.0265563 0.0257686 0.0271985 0.0237349 0.0604061 0.0410609 0.0343522 0.0259589 0.0252918 0.0320395 0.0282149 0.0233788 0.0214015 0.0591228 0.0464631 0.0265268 0.0346878 0.0285504 0.0502834 0.0359765 0.0477816 0.0300423 0.0410108 0.0462098 0.035896 0.0289626 0.0270095 0.0470989 0.0416835 0.0238246 0.0293295 0.0340712 0.0327057 0.0225592 0.0354018 0.0293887 0.0437689 0.0263487 0.0332432 0.0235806 0.0276108 0.0331131 0.0396765 0.0257686 0.0193631 0.0256393 0.0438383 0.0328001 0.0262104 0.0376524 0.0227525 0.012749 0.0369266 0.0316727 0.0241503 0.0395038 0.0079474 0.0324564 0.0391251 0.024041 0.0278959 0.0156666 0.02906 0.028343 0.0483956 0.0334775 0.0234492 0.0210474 0.0237455 0.0181553 0.0291785 0.0316556 0.0315588 0.0176816 0.0143561 0.0199526 0.0225916 0.0248881 0.029604 0.0363529 0.02391 0.0281348 0.0324599 0.0316467 0.0275021 0.0393987 0.0377642 0.0518367 0.0282513 0.0552095 0.0279199 0.0268791 0.0244715 0.0354686 0.0237658 0.0207111 0.0347316 0.0258347 0.0283564 0.0381476 0.0267956 0.0230381 0.0192224 0.0285607 0.030219 0.0295054 0.0269891 0.0196809 0.0303598 0.0318614 0.0312354 0.0246163 0.0228799 0.0278846 0.0394472 0.0393855 0.0328727 0.0204362 0.0331116 0.025464 0.0196011 0.0199068 0.0357922 0.0293695 0.0314564 0.0249967 0.023847 0.0420927 0.0325692 0.0243222 0.0231963 0.0145748 0.0366809 0.0279318 0.0288565 0.0212037 0.0226318 0.0315262 0.0241777 Monosaccharides 4 0.1582591 0.5267182 0.6529979 0.2101665 0.6928059 0.2915708 0.3120446 0.4083661 0.2885902 0.4909118 0.4754658 0.368668 0.6018954 0.1769707 0.4100041 0.5550191 0.1893531 0.5826172 0.3937714 0.7826876 0.4104103 0.3442477 0.2182177 0.324494 0.3500997 0.1798566 0.3976577 0.6154142 0.7134207 0.5046525 0.4806037 0.379378 0.818667 0.4034786 0.8597898 0.2785423 0.6159788 0.606884 0.6276472 0.7097777 0.3804685 0.314476 0.4705788 0.5299223 0.5160891 0.4883424 0.5103496 0.5199331 0.5600364 0.2638759 0.1904426 0.2311382 0.5598389 0.1091601 0.5972547 0.5925652 0.2240281 0.4713483 0.3413176 0.1926417 0.6122856 0.2565801 0.5415152 0.0613651 0.1658886 0.6267908 0.2224625 0.3687247 0.5765314 0.3457505 0.2018588 0.1809755 0.1659693 0.2132106 0.2183748 0.3339667 0.347272 0.5369826 0.1542166 0.1102922 0.5317989 0.2377651 0.555741 0.2496726 0.1941101 0.1778381 0.2430276 0.4554547 0.4425819 0.7956647 0.3817898 0.4927586 0.3724695 0.4739362 0.6196108 0.8385551 0.4801076 0.482419 0.4224564 0.4223884 0.1859998 0.3729594 0.694361 0.2472238 0.3254338 0.6160224 0.3629523 0.2682187 0.4872582 0.3518257 0.7399212 0.6005244 0.3057903 0.2517961 0.8317578 0.8137066 0.4229756 0.4777271 0.3043473 0.6236188 0.720596 0.4389488 0.3754874 0.3660603 0.2948588 0.3140122 0.333599 0.5396409 0.1767021 0.2487451 0.4794506 0.4639477 0.6178707 0.1939077 0.3173108 0.5654742 0.2190926 0.2782949 0.136758 0.1581798 0.2507493 0.1300491 0.954679 0.4762823 Myristic acid 0.0291412 0.0367894 0.0232126 0.0242499 0.0581365 0.021912 0.0187832 0.0199789 0.0129773 0.0216253 0.0267142 0.0421446 0.016014 0.0187311 0.0245224 0.0237893 0.0206942 0.017591 0.0502098 0.022972 0.0285278 0.0357425 0.0209502 0.0344406 0.0227218 0.0387792 0.0341828 0.030819 0.0247777 0.0384236 0.0189404 0.0522523 0.0251416 0.0220171 0.0277962 0.0168881 0.0278196 0.0374988 0.0421488 0.0332721 0.0355912 0.0301785 0.0362582 0.0306493 0.0392052 0.0208285 0.0251145 0.0261977 0.0272608 0.019009 0.0229007 0.0227695 0.0506909 0.0377109 0.0404759 0.0239676 0.0226101 0.0187589 0.0469113 0.0117422 0.0328191 0.0433923 0.0308219 0.0525397 0.0520885 0.0302522 0.0130637 0.022827 0.0318421 0.0480972 0.0581685 0.0234429 0.052685 0.0307968 0.014592 0.0398704 0.023913 0.0210704 0.0200375 0.0159856 0.0198171 0.0204633 0.0244063 0.0367841 0.0281427 0.0272531 0.0291426 0.0347086 0.0348382 0.0281983 0.0373843 0.0296574 0.0291152 0.0205582 0.0266878 0.0510138 0.0492574 0.0188732 0.0344561 0.028636 0.0328709 0.0349981 0.0226552 0.0291455 0.0471981 0.0307378 0.024423 0.0202033 0.0309714 0.0258499 0.0353775 0.018861 0.0201218 0.0299274 0.0484869 0.0230927 0.0247147 0.0236005 0.0444081 0.0483812 0.043387 0.0199297 0.0179032 0.0412237 0.02748 0.0292394 0.0239951 0.0232088 0.0277012 0.0169767 0.0342971 0.0207212 0.0251581 0.0299995 0.0165896 0.0169397 0.0192291 0.0294045 0.0152545 0.0257803 0.0195237 0.0149433 0.0354964 0.0541238 Monosaccharides 5 0.4033108 0.4136286 0.8996643 0.6368753 0.8371805 0.1372064 0.3202371 0.1466559 0.2694909 0.1414058 0.7818733 1.4301887 0.2257675 0.2537352 0.4612877 0.6841158 0.3497906 0.264489 0.1211732 0.258471 0.1068742 0.3823731 0.179566 0.0842911 0.2272189 0.2253872 0.7321503 0.2284636 0.4628515 0.4664909 0.4277798 1.1182841 0.2621562 0.2448312 0.2400046 0.3076245 0.4935845 0.5129111 0.1970563 0.3625795 0.4231786 0.8557312 0.4415901 0.4137147 0.5985465 0.3508814 0.6048637 0.4098578 0.3230524 0.1494343 0.4015739 0.3429729 0.4550159 0.6350292 0.670313 0.5778821 0.4788781 0.1713186 0.1248902 0.11272 0.2071835 2.7151574 0.1532651 0.120659 1.6148667 0.4387756 0.1579945 0.1968612 0.2322621 0.2141642 0.2236069 0.446681 0.5712583 0.0502113 0.1793009 0.4939595 0.2243718 0.2323095 0.3867891 0.2970391 0.2325784 1.2665635 0.3259491 0.2600694 0.749204 1.4108909 0.1526958 1.406602 0.5047611 0.7913845 0.8495526 0.0352522 0.3331977 0.1635988 0.1822994 0.1035759 0.9190921 0.1623818 0.518443 0.8516297 1.6612694 0.3786687 1.0050124 1.1228127 0.1843908 0.6636673 0.286856 0.151036 0.7588641 0.2384302 0.2776382 0.4601394 0.3739116 0.2201019 3.4599585 0.2431144 0.405944 0.3131385 0.3192406 0.2063339 0.407728 0.4469644 0.3044101 0.3905087 0.7182222 0.5257348 0.366871 0.7957939 0.1485951 0.6089807 0.1628127 0.1965759 0.3321273 0.3056704 0.2522748 0.3745395 1.2787663 0.2835423 0.6189772 0.9222914 1.0859824 1.6262477 0.514414 1.3073722 Monosaccharides 6 0.5256205 0.3401877 1.0050151 0.6811758 0.5968155 0.1713133 0.3981003 0.1803566 0.2881919 0.1818864 0.8316976 1.3260823 0.2423431 0.2912207 0.4979639 0.6590679 0.4466769 0.2846419 0.1806816 0.3833001 0.1822046 0.4182602 0.2407919 0.1695133 0.3228693 0.317936 0.5677129 0.3661823 0.5400179 0.5616546 0.556523 0.8077483 0.3495945 0.3173929 0.3192653 0.3378372 0.4976204 0.3488534 0.1967592 0.3638106 0.4827763 0.8496096 0.3097054 0.4086278 0.6494943 0.4207057 0.7448832 0.4300089 0.3443458 0.1658787 0.3603248 0.3448982 0.4189992 0.5929475 0.6480491 0.5730887 0.3790579 0.1601437 0.09505 0.1226882 0.2263671 2.2311418 0.1493321 0.1510362 1.47243 0.4368497 0.1644413 0.1966558 0.2560568 0.2149033 0.2278845 0.4544634 0.5554812 0.0687267 0.2323993 0.4912763 0.2357372 0.2615804 0.3839154 0.305343 0.2434523 1.2553631 0.3528739 0.2533417 0.7242768 1.1444732 0.2314833 1.2742784 0.5036957 0.9123968 0.9268749 0.1251098 0.4592548 0.245309 0.2461733 0.1462622 0.6110036 0.2232975 0.5322232 0.5408315 1.3488749 0.3683303 0.6143299 1.1494295 0.1955872 0.6182928 0.2577162 0.1141918 0.4622575 0.2324909 0.2552817 0.4881438 0.3356164 0.2130881 3.3845233 0.2570042 0.3976444 0.3330894 0.2240014 0.2234203 0.3567911 0.4987841 0.2877366 0.341761 0.75073 0.5944268 0.4189022 0.7695267 0.1961952 0.7092569 0.187537 0.2144008 0.363788 0.333604 0.270506 0.3910636 1.0165277 0.2565131 0.6490168 0.831403 0.8468346 1.2963663 0.4697681 1.335929 Monosaccharides 7 0.3861991 0.0876713 0.7775884 0.339106 0.3041143 0.1347576 0.3158916 0.0953484 0.1418617 0.1539563 0.4148899 0.7070677 0.1329206 0.1344528 0.345164 0.2740465 0.2363196 0.1326972 0.0553032 0.2439509 0.1780643 0.2585379 0.2064515 0.3617876 0.2036755 0.2150107 0.5680084 0.1542294 0.4495897 0.3272855 0.3736589 0.293417 0.2584167 0.1157815 0.1726988 0.3121613 0.2395035 0.1840567 0.114299 0.1690703 0.2933052 0.4842913 0.2254397 0.1705786 0.2923059 0.1738235 0.442033 0.2991936 0.2272827 0.0788192 0.2882548 0.2787187 0.161251 0.2037056 0.3133255 0.3995548 0.1341471 0.0582763 0.1575596 0.0769834 0.1885099 0.6383511 0.0712613 0.1053643 0.4466553 0.5311478 0.077919 0.1941264 0.1350621 0.1838279 0.1633906 0.2349054 0.2117444 0.1561622 0.1204049 0.1828825 0.0884523 0.1536568 0.1076096 0.1366806 0.1800991 0.7803894 0.2267758 0.164889 0.3564847 0.6465049 0.1820638 0.3338993 0.3756628 0.5204975 0.6649109 0.3588336 0.2000423 0.1220013 0.3188694 0.0916081 0.3696446 0.0904584 0.3320049 0.3021496 0.5809546 0.2098932 0.2572536 0.6510242 0.2546745 0.2908586 0.1962635 0.0609777 0.2265078 0.251121 0.234523 0.3054938 0.1376805 0.092673 0.7144161 0.1677708 0.2789891 0.1571508 0.2323687 0.2221373 0.1795507 0.4301554 0.1222294 0.2694597 0.2837359 0.375263 0.2298848 0.2764428 0.1208311 0.4827078 0.1195009 0.1355913 0.400456 0.2487841 0.1508441 0.1616699 0.3618847 0.2229481 0.665141 0.8911185 0.5268282 0.9634084 0.4184941 0.8114297 Monosaccharides 8 5.5169287 5.2306467 6.0325259 5.667903 6.0883813 4.9706881 5.5842795 4.6006788 5.6850021 5.6778324 6.0856572 6.286065 4.9798883 5.0879405 5.6170748 5.7396303 5.4974948 5.3784544 3.1876343 5.0471911 4.7063634 5.4520494 5.3056978 5.791932 4.998968 4.760477 6.274288 5.1626807 5.9169094 5.932517 6.1820627 6.0815724 5.6111433 5.1559271 5.2265051 5.8280033 5.6799573 5.8296159 5.2679886 5.3687284 5.3395058 5.9751901 5.8919036 5.3843964 5.6762647 5.0349914 6.1160909 5.4639294 5.0832871 5.0435175 5.5425321 5.6554487 5.3877995 5.5054076 5.4723354 5.7595241 4.6824957 4.4130734 5.8864144 5.349964 5.0603727 5.9562317 3.9998184 5.7190689 5.7106875 6.1364079 5.1532829 4.8396028 5.474638 5.3988441 5.5013687 5.7239271 5.6741729 5.3843334 5.4503667 5.5707831 4.7007929 5.1739309 5.2335789 5.5783714 4.9609822 6.67509 5.8048384 4.9501076 5.8286318 6.5454909 5.4999792 5.6736469 6.0027408 6.2689212 5.945848 5.8624172 5.388596 4.2151844 4.5020146 3.2944077 6.4839872 4.8806821 5.1401286 5.8662283 6.1104942 5.077779 6.5924188 7.1549141 5.5734948 6.0328021 4.9435753 5.6915714 6.7667933 5.7994026 5.6333557 6.3515619 6.6931924 4.2586449 10.4530983 5.5613802 5.1217447 5.980876 6.1027844 5.3292989 5.1978784 5.4810336 5.3945658 5.3643249 4.9732282 5.8368436 5.1774322 5.6938533 4.2826388 6.5364206 4.5498529 3.880853 5.71588 4.2100344 6.2639747 6.4198444 5.7635778 4.3815036 6.1423946 6.8548894 6.5718034 8.4274248 4.1602214 6.9775774 Monosaccharides 9 3.3787331 2.2857979 4.8726423 3.6226146 4.1130108 2.2540182 2.881659 2.0502956 2.7729051 2.8271998 4.4999012 5.2987746 2.2540084 2.322861 3.2184088 4.1665557 2.9444231 2.7409137 1.5489757 3.0585836 2.2252612 3.0419039 2.9271859 3.8526244 2.4391147 2.3813545 5.0607115 2.5228095 3.9059329 3.545276 3.831927 3.6018628 3.0560342 2.3959907 2.5604264 3.5103989 3.3001534 3.890768 2.3868657 2.7662108 3.0423427 5.0155677 3.8593116 2.5690772 3.1158716 2.1574124 3.7679129 2.6498526 2.2445328 2.142897 2.7101642 3.059828 2.5962776 3.3293628 3.4278324 3.6116951 1.7704135 1.6880773 3.6370626 2.1578455 1.9781465 4.2817643 1.3982847 3.4579113 3.9674811 4.5820016 1.7155558 1.5509103 2.2787489 2.1087021 2.1775175 2.6622103 2.8100699 2.0288985 2.0202555 2.6388512 1.690029 2.1088471 2.063683 2.7305587 2.0560329 5.8592039 2.7939611 1.9357368 3.8474754 5.4964116 2.5193899 2.961592 3.3285973 4.9221357 5.1210361 4.1597504 3.1138675 1.8324973 3.4408642 1.3373272 7.4283689 2.2160295 3.120858 3.6063624 3.9494362 2.209989 5.0916014 7.9264681 2.4537291 3.2381673 1.5487137 1.6661889 4.3679707 2.3560778 1.9150789 3.7165496 2.6881592 1.1776396 11.8356136 2.1776883 2.3322424 2.5988906 3.7262426 2.5101871 2.6709194 3.011346 1.8192243 2.4544692 2.6226194 2.9111101 2.5126475 4.0944589 1.578883 5.0024703 1.6855307 1.2392854 4.1031687 1.7268722 2.9748208 3.2794128 2.4771232 2.1320008 5.6904223 6.8591502 3.4953137 8.8272669 2.6411532 8.6681714 Monosaccharides 10 0.0458997 0.0103398 0.0079309 0.0554323 0.0078125 0.1229184 0.001375 0.0132629 0.0759818 0.0023301 0.0034902 0.0133086 0.004621 0.0019518 0.0040305 0.0084909 0.0025333 0.0018415 0.0132405 0.0011395 0.0020235 0.0023832 0.0456712 0.0029242 0.0015999 3.9427709 0.0034085 0.001831 0.0017203 0.256271 0.0018148 0.0026035 0.0032391 0.0027894 0.0026292 0.0073796 0.0021667 0.0024011 0.0033591 0.0018909 0.018893 0.0344408 0.0110968 0.0013798 0.0022484 0.0015197 3.1575441 0.0594661 0.0023978 0.0095075 1.4529737 1.750475 0.0164495 0.0395573 0.0018779 0.4020325 0.0026619 0.0018064 0.0110382 0.0017774 0.0010769 0.0177927 0.0031304 0.1852801 1.3042017 0.0029086 0.0014756 0.0044101 0.0022449 0.002176 0.0172272 0.0096897 2.3612507 0.0121373 0.0008106 0.7380149 0.0040501 0.002711 0.001178 0.0034221 0.0021521 0.0068273 0.0019898 0.0014635 0.2763805 0.0041859 0.0024176 0.0028506 0.003829 0.002877 0.2138438 0.0103036 0.0037799 0.0036175 0.0087937 0.0230071 0.0957982 0.0024961 0.0041957 4.7302993 0.0105315 0.6165302 0.0055879 0.5809859 0.0022035 0.5276775 0.0025042 0.0035692 0.1705348 0.0023588 0.0025108 0.0067779 0.0327202 0.0470878 0.0054356 0.0096173 0.402619 0.0025327 0.0232097 0.0036688 0.115113 0.0036582 0.0032141 0.0024584 0.4470497 0.0057672 0.0074426 0.0023328 0.0104847 0.0141367 0.0078242 0.0043282 0.0045101 0.0398248 0.0028697 0.0055488 0.0073157 0.0167062 5.9054694 0.0434868 0.0257449 0.0109933 0.0046329 0.1158171 glucaric acid 0.008376 0.0030514 0.0049505 0.0041975 0.0104407 0.0031737 0.0023421 0.002387 0.0005241 0.0021648 0.0063576 0.0103558 0.0017555 0.0015337 0.0024788 0.0067869 0.0018257 0.0008021 0.0081397 0.0021146 0.0008418 0.0018967 0.00475 0.002509 0.0012282 0.0072123 0.0055854 0.0016508 0.0038987 0.0037666 0.0028582 0.0049791 0.0019123 0.0017647 0.0015323 0.0048236 0.0025765 0.0047925 0.0012295 0.0042601 0.0019217 0.0171345 0.005753 0.0024911 0.0024141 0.0008575 0.0019772 0.0021969 0.0043784 0.0002494 0.0826862 0.002873 0.0020925 0.0066925 0.0051682 0.0039055 0.0024707 0.0007695 0.0070006 0.0009285 0.0020956 0.0159013 0.0008396 0.0364893 0.0118124 0.00798 0.0001151 0.0008862 0.0017392 0.0018336 0.0047212 0.0027007 0.0039908 0.0117476 0.0001811 0.0060922 0.0011902 0.0014386 0.0005599 0.0006038 0.0007226 0.0043891 0.0014603 0.0008256 0.0148509 0.0062684 0.0022343 0.0028865 0.0072375 0.0055775 0.0058662 0.0105527 0.0055645 0.0010207 0.0022565 0.0013353 0.0150221 0.0002679 0.0024367 0.0052113 0.0042854 0.0040423 0.0085168 0.0069981 0.0019759 0.0045918 0.001099 0.000057 0.0073522 0.0010918 0.001808 0.0033627 0.0003611 0.0012763 0.0168657 0.0017704 0.0010864 0.0005165 0.0059635 0.0032494 0.0045711 0.0041542 0.0000753 0.0014394 0.0015335 0.0029888 0.0036004 0.0045885 0.001628 0.0017086 0.0008913 0.0001261 0.001921 0.0017175 0.0001464 0.0005113 0.0013495 0.0043093 0.0808106 0.004105 0.0023684 0.0058164 0.0036225 0.0114832 Palmitoleic acid 0.0246763 0.0068875 0.0104314 0.0086553 0.018758 0.0098157 0.014991 0.0113158 0.0034773 0.0067789 0.0108724 0.0170749 0.010405 0.011218 0.0173502 0.0098824 0.0076658 0.0045687 0.0308628 0.00973 0.0208146 0.0160671 0.0135302 0.0090003 0.0168245 0.0533775 0.0282021 0.0211503 0.0115931 0.0173999 0.0057058 0.0235442 0.0068813 0.0069484 0.0108631 0.0049969 0.007907 0.0124653 0.0146585 0.0259062 0.0246822 0.0119319 0.0235004 0.009495 0.0217703 0.0084153 0.0122876 0.0147612 0.0119205 0.0048183 0.0076118 0.0143207 0.0181198 0.0243214 0.0171077 0.0102643 0.0079079 0.0064944 0.0395436 0.0052642 0.0535822 0.0199777 0.0275484 0.038276 0.0262097 0.0145697 0.0041135 0.0156287 0.0163095 0.0378949 0.0557462 0.0091524 0.0350558 0.0176315 0.0022289 0.0337188 0.0094668 0.0073895 0.0052725 0.0031715 0.0093417 0.0071133 0.0066199 0.0277517 0.0071526 0.0112589 0.0224735 0.0183969 0.0154277 0.0157868 0.0185651 0.0188902 0.0218355 0.0072036 0.0118052 0.0260503 0.0438468 0.0039916 0.0220076 0.0107398 0.0089976 0.0315487 0.0032795 0.0064429 0.0463937 0.013682 0.0101964 0.0049028 0.0129065 0.0227223 0.015322 0.0034878 0.0042722 0.0113379 0.024322 0.0090261 0.0246255 0.0040188 0.0162351 0.0415717 0.024702 0.0074793 0.0036469 0.0206134 0.0066649 0.0190074 0.0162839 0.0083023 0.0192299 0.0053173 0.0149914 0.010055 0.0138142 0.0251341 0.006578 0.0062155 0.0097547 0.021199 0.0199206 0.0256725 0.0148714 0.0153133 0.0514475 0.0310785 Palmitic acid 1.5118436 0.9391827 0.9472219 1.2146237 1.8871217 1.1096623 1.2371528 1.0317506 0.7919475 1.2106197 1.4730732 1.5684359 1.0094723 1.1867553 1.3541264 1.4452161 1.1821792 0.7976214 1.6751025 0.9950044 1.3854417 1.5252242 1.2839416 1.6695352 1.2058564 1.3839937 1.3712079 1.390144 1.1302285 1.3657448 1.0024356 1.3818502 1.0029336 1.0263099 1.2521679 0.7576855 1.2941202 1.4535589 1.3992008 1.4982894 1.6524082 1.6422945 1.8610566 1.3311323 1.8364899 1.2539305 1.0813486 1.3180553 1.3697562 0.879047 0.9620925 1.1340073 1.5082688 1.8162913 1.7927084 1.4608238 1.5133919 1.0512553 1.5205315 0.7265234 1.4636652 1.7760664 1.4390084 1.892405 2.910234 1.4459686 0.813467 1.431431 1.5580218 1.7762172 1.9901533 1.4640829 1.8836546 1.549353 0.6996688 1.5858364 1.1451759 0.9511157 0.8559764 0.7760315 1.0555213 1.2500792 1.1748433 1.4194686 1.3331288 1.5189057 1.2043657 1.5987938 1.6236404 1.4329493 1.7229106 1.2658796 1.28864 1.1389082 1.1958766 1.9801854 2.3016128 0.894334 1.7860382 1.449885 1.7845531 1.5374483 0.9984848 1.3716158 1.8555169 1.7445284 1.279335 0.8021076 1.534976 1.3379818 1.403964 0.8166887 0.6901828 1.3503992 1.415397 0.864707 1.060823 0.6993863 1.3633726 1.8354928 1.5968942 1.0898733 0.5391354 1.319733 1.3395146 1.2947202 1.2026215 1.1660703 1.759449 1.0905103 1.5790661 1.125373 1.2259359 2.2489164 0.697605 0.761136 0.9171721 1.5248902 0.830354 1.1160378 0.8983869 0.5724904 1.4639141 2.2525432 Myo-Inositol 0.5909082 0.1362102 0.2191065 0.1642991 0.2105466 1.1521722 0.108896 0.2279666 0.073839 0.1308116 0.1882795 0.2345444 0.1451822 0.0965639 0.1360507 0.184443 0.0952399 0.0910547 0.7535563 0.109243 0.1004808 0.1019864 1.3264088 0.1947158 0.1087761 1.3096705 0.1538942 0.1069399 0.1505015 0.2149022 0.1248603 0.1650696 0.1389783 0.0981817 0.1268018 0.193393 0.0567896 0.1102015 0.0649853 0.0732197 0.0729993 0.2628722 0.1362789 0.1084916 0.0991156 0.1430698 0.1002251 0.1206983 0.1809534 0.073066 0.39706 0.0787248 0.1242273 0.5909421 0.1101798 0.1060808 0.0786915 0.08196 0.1571113 0.0668482 0.0649789 0.995112 0.0732555 0.3630501 0.4494922 0.1254334 0.0495492 0.1259616 0.138859 0.0833856 0.401868 0.0777092 0.0583722 0.4804682 0.0611928 0.2188436 0.1010599 0.0698762 0.0770272 0.0639046 0.0767348 0.0978869 0.092026 0.1057696 0.7178985 0.0833025 0.0792646 0.104447 0.5773533 0.128575 0.1768991 0.4611299 0.1289346 0.1882318 0.1692486 0.1252628 0.2827458 0.0690316 0.1313825 0.0818915 0.0206131 0.2334016 0.1364913 0.1247753 0.0744636 0.1173525 0.0989965 0.0621988 0.2658126 0.0886327 0.2434725 0.120817 0.0777774 0.1643066 0.0770434 0.1473871 0.058264 0.0848777 0.1478805 0.181628 0.0794334 0.1963495 0.0733096 0.0718322 0.0579116 0.0932083 0.3292114 0.0906632 0.2241635 0.1365551 0.2187854 0.1087582 0.1511155 0.0957916 0.083062 0.1203576 0.2059631 0.1849268 0.1315062 0.1403027 0.0774106 0.0878995 0.1978063 0.1066691 Methyl stearate 0.007958 0.0039892 0.0062674 0.0147763 0.0091972 0.0027823 0.0069928 0.0088312 0.0018757 0.0020336 0.0121716 0.0183228 0.0069129 0.0094795 0.0093882 0.0076852 0.0062352 0.0021767 0.0008778 0.0050089 0.0027519 0.0057107 0.0028673 0.0013282 0.0055518 0.0086494 0.0018553 0.0109956 0.0049446 0.0078172 0.0068222 0.0026548 0.004206 0.0089544 0.0095664 0.0039482 0.0099924 0.0032254 0.0034554 0.0065134 0.0166918 0.0060969 0.0029685 0.0084718 0.015264 0.0110873 0.0084984 0.0077096 0.0097948 0.0018743 0.0039204 0.0050328 0.008341 0.0146559 0.0074013 0.0086464 0.0131519 0.0076778 0.0011226 0.001879 0.0038076 0.0227245 0.0058048 0.0011 0.0048248 0.001825 0.0021807 0.0052805 0.0047239 0.0029972 0.0021137 0.0067154 0.0070223 0.0006523 0.0023091 0.0073324 0.0074354 0.0054713 0.0021912 0.0018974 0.0068972 0.0085708 0.005405 0.0063539 0.0442377 0.0049108 0.0022329 0.0089554 0.0074122 0.0067662 0.0054153 0.0005644 0.0086956 0.0059661 0.0014985 0.0019007 0.0012943 0.002989 0.009744 0.0022011 0.0272638 0.008071 0.0042383 0.004259 0.0016132 0.0072375 0.0056012 0.0021429 0.0030221 0.0028308 0.0032519 0.0034888 0.0031396 0.0076217 0.0050264 0.0041857 0.0026386 0.0059714 0.0017982 0.0013323 0.004378 0.004304 0.0060157 0.004288 0.0295109 0.0083124 0.0087553 0.0067368 0.003292 0.004895 0.0020335 0.0031313 0.0022668 0.0088955 0.0027772 0.0012392 0.0090497 0.003758 0.0021295 0.0044597 0.0062286 0.0023874 0.0106189 0.0037123 1-Octadecanol 0.0097442 0.0079522 0.009524 0.0097591 0.0129288 0.0089378 0.0075752 0.0066842 0.0081572 0.0093203 0.0089019 0.0094014 0.0077337 0.0083639 0.0092451 0.0093469 0.0083366 0.0089762 0.0083098 0.0096322 0.0083624 0.0133593 0.0083966 0.0089354 0.0094382 0.0096341 0.0092445 0.0098818 0.0100187 0.0095587 0.0092783 0.0101308 0.0096016 0.0086935 0.0087278 0.0081941 0.0109732 0.0087393 0.0074198 0.0054753 0.0096047 0.008852 0.0086918 0.0072133 0.0116571 0.0084386 0.00947 0.0088159 0.0083405 0.0090829 0.0093106 0.0091821 0.0095479 0.008411 0.0105555 0.0091841 0.0079444 0.0074837 0.0114016 0.0089876 0.0057304 0.0068608 0.0092345 0.007562 0.0099277 0.0080369 0.0083399 0.007818 0.0080912 0.0095313 0.0076481 0.0110533 0.0083953 0.0071434 0.007828 0.0087692 0.0083181 0.0083069 0.0090766 0.0089601 0.004992 0.0090044 0.0073539 0.0096721 0.0097936 0.0079966 0.0089342 0.0085228 0.0089772 0.0090822 0.0100702 0.0089758 0.0099817 0.0069394 0.0095347 0.008292 0.0069222 0.0097663 0.0125021 0.009946 0.0088533 0.0082139 0.0100987 0.0096988 0.0086533 0.0104782 0.0083935 0.0080824 0.0096933 0.0076612 0.008305 0.0090496 0.0101008 0.0080792 0.0107744 0.009036 0.0098361 0.0110096 0.0099018 0.0095356 0.0107763 0.0091027 0.0102219 0.0105149 0.0099898 0.0084209 0.0086771 0.0102543 0.0085264 0.009852 0.0093622 0.0070839 0.0086106 0.0093299 0.0106874 0.0116763 0.0077501 0.0084757 0.009217 0.010338 0.0083511 0.0090332 0.0097325 0.01012 "2,3-diphosphoglyceric acid" 0.0104147 0.0035673 0.0042271 0.0090607 0.008062 0.015081 0.0150135 0.0119791 0.0032579 0.0099649 0.0099172 0.0040834 0.0103388 0.0143281 0.0085849 0.0110981 0.0075991 0.0024285 0.0127567 0.011104 0.010312 0.0086655 0.0094152 0.0076857 0.004704 0.0133097 0.0032336 0.0159778 0.0099677 0.005322 0.0050717 0.0042886 0.0060273 0.0167189 0.0088309 0.0043094 0.0150033 0.0046303 0.0108409 0.0033335 0.0130633 0.0079569 0.0066669 0.0083376 0.0066533 0.0054204 0.0028821 0.0100677 0.0088547 0.0031371 0.0039973 0.010428 0.0148763 0.0085491 0.0086804 0.0101687 0.0041766 0.010529 0.0092086 0.006368 0.0026245 0.0017722 0.004915 0.0226454 0.0122964 0.0087651 0.0054723 0.0048447 0.0074004 0.0118173 0.0100418 0.0076909 0.0063906 0.0160925 0.0014345 0.0116393 0.009357 0.0081776 0.0050646 0.0042625 0.0054879 0.006189 0.004427 0.005204 0.0069303 0.0051178 0.0069417 0.0057883 0.0106868 0.009074 0.0036091 0.0153523 0.0093194 0.0089703 0.0171441 0.0150619 0.0041263 0.0034972 0.0104304 0.0031566 0.0055521 0.0066111 0.0119378 0.0074019 0.0106837 0.0056648 0.0058512 0.0042165 0.0037883 0.0114831 0.0079626 0.0079808 0.0063425 0.0038103 0.0097292 0.0107906 0.002136 0.0027502 0.0055854 0.0084609 0.0113881 0.0090885 0.0046215 0.0039442 0.0055956 0.0061927 0.0075496 0.0099752 0.007741 0.0103361 0.010169 0.0047307 0.0062771 0.0085228 0.0043785 0.0041152 0.0007441 0.0060106 0.0014045 0.0021559 0.0020113 0.0016481 0.004826 0.0174426 Linoleic acid 0.19649 0.0785838 0.1026226 0.1705621 0.2586416 0.2226758 0.2211626 0.0939487 0.0217797 0.1098039 0.1681677 0.1930258 0.0901652 0.1408266 0.1979985 0.1721468 0.1236851 0.038383 0.2860587 0.0979012 0.0994332 0.2119325 0.2264072 0.1453241 0.0934972 0.2285356 0.1997544 0.1403249 0.1070199 0.1749858 0.1588663 0.1500489 0.0888005 0.1858417 0.145361 0.0680511 0.1430455 0.1912032 0.204578 0.2167073 0.321804 0.2732992 0.2098967 0.1697413 0.2071881 0.1599915 0.1167322 0.1604437 0.173387 0.0576297 0.064813 0.1320916 0.2107157 0.3190458 0.2559796 0.1819338 0.1565223 0.1085644 0.2899515 0.0542306 0.1319105 0.253556 0.1500652 0.2264416 0.623416 0.2115825 0.0541493 0.1561222 0.221896 0.2096357 0.4240941 0.1409016 0.2677838 0.1729649 0.0333834 0.1935613 0.1190521 0.1274401 0.0517989 0.0504504 0.1157935 0.1051495 0.0795978 0.1171266 0.165702 0.2105876 0.0862316 0.2578541 0.1421633 0.154018 0.2163092 0.1650022 0.1839759 0.1150621 0.1326106 0.2159389 0.25437 0.0560282 0.2432981 0.171302 0.1561219 0.2033265 0.1002626 0.1437037 0.1700484 0.1794996 0.1092473 0.0551095 0.2457811 0.1348379 0.1454805 0.0849172 0.05852 0.1434814 0.1470604 0.1426047 0.1497983 0.05936 0.214624 0.2970147 0.1742247 0.1066616 0.0641603 0.1414276 0.1783342 0.1189719 0.1116855 0.1670082 0.3734152 0.0881891 0.1968358 0.1322719 0.1545286 0.2566795 0.0690489 0.075491 0.0919837 0.1562402 0.0799146 0.1120542 0.1048972 0.0827915 0.188057 0.4182783 Vaccenic acid 0.3739924 0.1165619 0.1866726 0.3182311 0.3543524 0.2092423 0.2311902 0.1545201 0.0770466 0.2553026 0.4194195 0.2181855 0.2025234 0.1146857 0.251527 0.22204 0.0989005 0.0620239 0.5422638 0.1744123 0.2016662 0.2592756 0.3647517 0.4094423 0.3038124 0.4506761 0.3222134 0.239305 0.173613 0.2961322 0.2115573 0.2769576 0.1741014 0.1335373 0.2177741 0.0718177 0.126942 0.2558416 0.253708 0.3464075 0.3567297 0.3361348 0.4211102 0.2060304 0.274116 0.2263581 0.1797263 0.2424871 0.2653031 0.0948678 0.1011641 0.2741951 0.2728805 0.4291044 0.3435504 0.2017097 0.2226671 0.1298546 0.6136987 0.0638533 0.3978664 0.4412133 0.2359891 0.7041345 1.6209575 0.2775023 0.0679071 0.1915051 0.2367475 0.4619008 0.5700518 0.2544272 0.4480606 0.2855754 0.0515419 0.3017328 0.1507045 0.1210232 0.1223812 0.0709369 0.1555762 0.1621106 0.1331279 0.2479372 0.2334134 0.2606074 0.3046838 0.3846211 0.2601252 0.3642061 0.4645629 0.3703658 0.2357866 0.1590377 0.2096499 0.5573085 1.1286507 0.0714583 0.3283431 0.3441528 0.2713259 0.4033302 0.0912443 0.2280684 0.667786 0.2636143 0.2042208 0.0748641 0.4747051 0.2309747 0.2439204 0.1221799 0.0679524 0.4124309 0.1935821 0.1177671 0.2061595 0.067557 0.4504878 0.8399502 0.5705084 0.1400144 0.071793 0.2198272 0.3175127 0.2613972 0.1620682 0.3165365 0.4410096 0.1123352 0.3756662 0.1518366 0.3613323 0.7416893 0.0873845 0.095908 0.1137475 0.3454889 0.1508906 0.2157369 0.1544462 0.1263545 0.5326801 0.5887467 Elaidic acid 0.3736706 0.1153158 0.186134 0.3175541 0.354455 0.2099638 0.2306819 0.1542739 0.0768381 0.2558434 0.4188628 0.2178363 0.2025786 0.1146506 0.2511124 0.221955 0.0988387 0.0619602 0.5421785 0.1731733 0.2013388 0.2588338 0.3643244 0.4086592 0.3028178 0.4509477 0.3207582 0.2382753 0.1719925 0.2944831 0.2100488 0.2757082 0.1732256 0.1332631 0.2172147 0.0709817 0.1265997 0.2559304 0.2534546 0.3461849 0.3563278 0.3358025 0.4204564 0.2057913 0.2736035 0.2257793 0.1793659 0.2420544 0.265037 0.0942917 0.1012542 0.2744054 0.2731912 0.4289857 0.3431108 0.2011702 0.2218456 0.128971 0.6124298 0.0626297 0.3962921 0.4401925 0.2347534 0.7034043 1.6203115 0.2780277 0.0644825 0.1916899 0.2360774 0.4614421 0.5697481 0.2541356 0.4472242 0.2851416 0.052614 0.3005231 0.1494617 0.1197085 0.121313 0.0691692 0.1543413 0.1607101 0.1323531 0.2472573 0.2333887 0.2610381 0.3050885 0.385835 0.2607027 0.3655888 0.4661259 0.3709557 0.2378606 0.160382 0.2107492 0.5584863 1.1288868 0.072029 0.3283781 0.3438635 0.2708125 0.4025665 0.0902848 0.2267067 0.666839 0.2632247 0.2031324 0.0756019 0.4750147 0.2309187 0.2433742 0.1204287 0.067412 0.4118893 0.1931222 0.1173114 0.2060143 0.0669432 0.4498652 0.8407222 0.5698894 0.139679 0.0726611 0.2200488 0.3172554 0.2613199 0.1611205 0.3162103 0.4402509 0.1118025 0.3749441 0.1499696 0.3606532 0.7418273 0.0862092 0.0951141 0.1171693 0.3450956 0.1504927 0.2137501 0.1536863 0.1255965 0.5313868 0.5875162 Oleic acid 0.0294976 0.0074659 0.0096393 0.0174515 0.0248379 0.0190874 0.0223456 0.0133912 0.006412 0.0145157 0.0230363 0.018094 0.0156183 0.012461 0.0206131 0.0180915 0.0098795 0.0048547 0.0331269 0.0093152 0.0182281 0.0192739 0.0196669 0.0111707 0.0195241 0.0310972 0.0177172 0.0121101 0.0138232 0.0191733 0.0111681 0.0176681 0.0102445 0.0102758 0.0125465 0.0054435 0.0111252 0.0148071 0.0147088 0.0187785 0.0239144 0.0212003 0.0273387 0.0119082 0.018774 0.0147863 0.0107545 0.019018 0.0194452 0.0025932 0.0064515 0.0160497 0.0210017 0.0273155 0.025261 0.0144534 0.0151304 0.01239 0.0303422 0.0042833 0.0293138 0.0241099 0.0191039 0.0391011 0.0402148 0.020364 0.0039517 0.0178717 0.0210733 0.0305646 0.0500275 0.008852 0.0259528 0.0158328 0.0037896 0.0268228 0.012661 0.0101663 0.0099797 0.0040944 0.0150046 0.0155169 0.0101459 0.0161147 0.0175202 0.0163547 0.0182313 0.0210458 0.0178864 0.022588 0.0267884 0.016318 0.0154069 0.0072554 0.0152588 0.029886 0.0550629 0.0030216 0.0233712 0.0168813 0.0197798 0.0271122 0.0072761 0.0136326 0.0206276 0.0206798 0.0134972 0.0051224 0.0125735 0.0219795 0.0170071 0.0065917 0.004953 0.0202884 0.0159883 0.0062618 0.0154381 0.0034547 0.0243583 0.0214843 0.0299623 0.0123421 0.0053628 0.0160135 0.0218993 0.0212347 0.0130536 0.0220934 0.0238185 0.005366 0.0213259 0.007889 0.0187389 0.0353397 0.0033228 0.0034636 0.006434 0.0208778 0.0115568 0.0116876 0.0079022 0.0076619 0.0324704 0.0375421 Stearic acid 0.4686362 0.2855965 0.3274905 0.4236284 0.5636279 0.347134 0.306825 0.2565873 0.2393465 0.3815173 0.4343369 0.4280879 0.308051 0.3730652 0.3960312 0.4754271 0.3868101 0.3002938 0.422139 0.3244445 0.4367845 0.4780336 0.4245401 0.4931032 0.3833347 0.3910609 0.3305013 0.3659189 0.3467602 0.3243394 0.3188952 0.3056647 0.2887409 0.324214 0.395897 0.2398489 0.3896219 0.3894033 0.4394144 0.3407229 0.4639507 0.4160809 0.4970286 0.4505791 0.5704117 0.3382807 0.282775 0.3566839 0.4139064 0.304075 0.3339153 0.3323719 0.4447864 0.5098384 0.5282764 0.4186431 0.536293 0.3351353 0.3717809 0.2702506 0.3421403 0.4567665 0.3733961 0.4287173 0.5597336 0.390959 0.3067984 0.4205429 0.4224716 0.469053 0.4148523 0.4733071 0.3880079 0.4023498 0.2501335 0.3736381 0.3758876 0.3220087 0.2849085 0.3214739 0.3303649 0.3576843 0.4067414 0.3725645 0.4891893 0.4293939 0.3361846 0.4874251 0.4783466 0.4203734 0.4845319 0.3904453 0.3961436 0.3708477 0.4236368 0.5210021 0.4481864 0.3399901 0.579615 0.4398355 0.5268722 0.4480701 0.3826754 0.4107391 0.3974129 0.5101057 0.4072054 0.280173 0.435779 0.3774904 0.3983774 0.2977004 0.2196802 0.3793653 0.3586222 0.2424881 0.3076622 0.2266241 0.3263217 0.2961807 0.387309 0.3348747 0.1840936 0.3842108 0.4211215 0.3515329 0.3699863 0.4041277 0.3894956 0.3921564 0.4424028 0.343097 0.3474306 0.403662 0.2614783 0.2799093 0.2839484 0.4466012 0.291172 0.294558 0.237237 0.1744368 0.3668771 0.5760737 Xanthotoxin 0.4239519 0.248205 0.2980882 0.4169289 0.5668562 0.3590067 0.3293593 0.2825242 0.2599773 0.3936731 0.4371292 0.4201743 0.2883392 0.341641 0.3540979 0.4200749 0.3336391 0.2495132 0.3758402 0.2832172 0.4014531 0.4493834 0.4082011 0.4809731 0.3754097 0.3868757 0.3293262 0.3678543 0.3483236 0.3269329 0.321568 0.3046142 0.2850717 0.3169248 0.3852955 0.2262918 0.3740314 0.3700758 0.4141656 0.3147844 0.4381262 0.3901528 0.4737469 0.4267473 0.550152 0.3210693 0.2659969 0.3385322 0.3971958 0.2847672 0.3128388 0.308962 0.4205357 0.4833223 0.5000907 0.3934056 0.5123829 0.3110055 0.3517961 0.2521649 0.3266689 0.4435247 0.3583855 0.412293 0.5417462 0.3752279 0.2887873 0.4002592 0.4013669 0.4486387 0.3965419 0.4555304 0.3738159 0.3876739 0.2405732 0.3658118 0.3690261 0.3119764 0.2722513 0.306493 0.3127062 0.3362283 0.3811531 0.3441829 0.460167 0.4011226 0.3097696 0.4636087 0.4570467 0.4035602 0.4712553 0.3750319 0.3868799 0.360787 0.4110049 0.5076036 0.4333552 0.3246681 0.5610548 0.4176113 0.5022287 0.4218067 0.3545492 0.3831929 0.3677618 0.4790666 0.3748291 0.2477928 0.4038044 0.3496241 0.3779263 0.2844908 0.2123765 0.3772177 0.3631423 0.2568039 0.3233851 0.2436058 0.3435523 0.3128683 0.4016479 0.3473563 0.1918458 0.3790102 0.4081772 0.3286554 0.3416861 0.3687523 0.3467681 0.3459882 0.3938587 0.292112 0.2958056 0.3572794 0.2175785 0.2385991 0.2442048 0.4095001 0.2583835 0.2756088 0.228548 0.1769156 0.3830133 0.5927025 Monostearin 0.1944463 0.0312775 0.1012935 0.2696336 0.0324112 0.198848 0.1185936 0.134187 0.2514735 0.0544918 0.1118878 0.0673218 0.0961178 0.1530673 0.1343371 0.1432164 0.1327298 0.2592085 0.2872179 0.1435677 0.1529174 0.1377321 0.4743647 0.1390788 0.1159454 0.1639399 0.0472446 0.3259981 0.1168285 0.1441323 0.1433272 0.0530481 0.1272371 0.1557845 0.1923297 0.1168454 0.1475685 0.052333 0.1153801 0.1588089 0.3181268 0.1531656 0.0555567 0.1011829 0.1149209 0.1093981 0.0983773 0.1312871 0.146744 0.2961618 0.123299 0.1285586 0.1297798 0.2463183 0.1186841 0.158607 0.095098 0.1315551 0.0473681 0.2525838 0.1177813 0.1374948 0.137275 0.1962086 0.1698251 0.1526349 0.2813602 0.1794726 0.3138323 0.1212358 0.1304985 0.1145686 0.1128254 0.2127829 0.229272 0.1317172 0.1112665 0.1154512 0.2609158 0.2619257 0.1272612 0.1333821 0.1177536 0.1131432 0.7090221 0.123672 0.1112683 0.1293494 0.142959 0.1383699 0.1300515 0.1979558 0.1498384 0.1509861 0.1705655 0.2358324 0.079674 0.2748337 0.1553636 0.0789534 0.0970776 0.1273091 0.0730378 0.1610494 0.1428921 0.1225068 0.118974 0.2316349 0.04863 0.2422518 0.1018873 0.0864428 0.2090816 0.1725395 0.269897 0.099779 0.0555825 0.1706873 0.0146577 0.0799125 0.0597393 0.0769968 0.1897404 0.0605546 0.0570243 0.0873925 0.1097636 0.0915918 0.1196698 0.0886463 0.0990992 0.1093722 0.1032083 0.1245753 0.2506484 0.245111 0.1059578 0.1186109 0.1266585 0.1100501 0.0884553 0.0924356 0.2403621 0.5272691 Glycerol monostearate 0.193937 0.0308135 0.1009597 0.2693309 0.0321043 0.1988829 0.1184162 0.1341926 0.2521216 0.0549187 0.111949 0.0673464 0.0965566 0.1539765 0.1343949 0.1435093 0.1327814 0.2592397 0.2875432 0.1438994 0.153189 0.1384534 0.4748718 0.1394563 0.115808 0.1640837 0.0470032 0.3264421 0.1164942 0.1437628 0.1429244 0.0526475 0.1268477 0.1554124 0.1919784 0.1165972 0.1472578 0.0520361 0.1150694 0.1584784 0.3180415 0.1527907 0.0551637 0.1007789 0.1146341 0.1090435 0.0980704 0.1310364 0.146693 0.2948933 0.1232159 0.1285142 0.1297576 0.2466616 0.1186162 0.1586112 0.0949526 0.1313701 0.0471483 0.25197 0.1175258 0.1372561 0.137064 0.1960328 0.1696893 0.152541 0.2821057 0.1794572 0.3138698 0.1212873 0.1305571 0.1146288 0.1128826 0.212834 0.229315 0.1317513 0.1112854 0.115465 0.2611905 0.2614846 0.1272696 0.1333914 0.1177649 0.113157 0.7090412 0.1236935 0.1112917 0.1293744 0.142985 0.1383964 0.130078 0.1979819 0.1498626 0.1510091 0.170588 0.235855 0.0796977 0.2748593 0.1553916 0.0789843 0.0971134 0.1273464 0.0730758 0.1610875 0.1429295 0.122543 0.1190087 0.231668 0.0486607 0.2422819 0.1019169 0.0864716 0.2091088 0.1725636 0.2699153 0.0997755 0.0555641 0.170654 0.0146111 0.0798561 0.0596771 0.076934 0.189683 0.0605199 0.0570052 0.0873919 0.1097824 0.0916292 0.1197243 0.0887151 0.0991775 0.1094605 0.1032967 0.1246588 0.2507233 0.2451748 0.1060079 0.1186459 0.1266787 0.1100381 0.0884269 0.0923926 0.2403023 0.5272077 Cholesterol 2.1812896 0.767024 1.5949955 1.5912591 1.0699528 2.2910896 2.1874862 1.7681228 1.0011876 1.9521515 2.2775881 1.8214629 1.4534362 1.8379736 1.9793879 1.9464624 1.7834521 0.9955892 1.4835506 1.4899317 1.5380907 1.7915517 1.7557912 0.9086181 1.2721849 1.8350973 0.5693048 2.0343921 1.8796358 1.8452569 1.9229988 0.5947545 1.6555372 2.1766705 2.0392353 1.0419992 2.1233541 0.6310329 1.9179777 1.0104589 2.325327 2.0250457 0.6464037 2.0171958 2.1044182 1.8093582 1.0460646 2.0753815 1.9155799 1.2179523 0.920378 1.9036016 2.4828871 2.1485222 1.8603741 2.1068421 1.6328494 2.1753104 0.7859597 1.952537 0.7496954 1.5743687 1.5275218 2.1265411 2.0613301 2.372696 1.612463 2.2665453 2.7740436 1.9340822 2.4187768 2.238904 1.8483384 2.3693116 1.1549534 2.1891415 1.9880827 1.3696979 1.8373555 1.3474221 2.2624071 2.1297338 1.7530805 1.8500851 2.33006 2.1696192 1.5336264 1.5922149 2.1355539 2.1786981 1.909852 2.40178 1.9401411 2.1270154 1.9443587 2.3456482 0.5143161 1.368441 2.3597939 0.5187172 2.2610881 1.7892282 1.0011449 1.7382494 1.6618278 1.6479892 1.7751999 1.4894805 0.3509931 2.8824707 2.3773113 1.3193798 2.1444991 1.937401 1.0693741 2.0529735 0.6869427 1.2785943 0.3974825 1.521314 1.9511576 2.2795159 2.0016667 0.8778366 2.0881481 2.0740166 2.1531861 2.2156558 1.963595 1.94463 2.6435692 2.3126656 1.8619451 2.0179379 1.8898007 2.3737288 1.4278616 1.8240976 0.5764272 0.593913 1.0456178 0.5256018 2.0440345 3.6366228 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Pubchem Id Kegg Id Boric acid 7628 C12486 Formamide 713 C00488 Carbamic acid 277 C01563 2-Aminobutanoic acid 6657 C02261 Pyruvic Acid 1060 C00022 2.3-Butanediol 262 - L-Lactic acid 107689 C00186 "2,3-dihydroxy-butane" 262 - Glycolic acid 757 C00160 Butylbenzene 7705 - Valeramide 12298 C01842 L-Valine 6287 C00183 L-Alanine 5950 C00041 2-Ketoisovaleric acid 49 - "1,2 - dihydroxy-cyclohexene" " 15642161" - 2-Hydroxybutyric acid 11266 C05984 m-Cresol 342 C01467 (R)-3-Hydroxybutyric acid 92135 C01089 2-Hydroxyisovaleric acid (OR) 2-hydroxyisocaproic acid 99823 or 92779 - 2-ketoisocaproic acid 70 - Glyceraldehyde 751 C00118 Benzoic Acid 243 - Octanoic acid 379 C06423 Glycerol 753 C00116 Thioglycolic acid 1133 C02086 Phosphoric acid 1004 C00009 L-Threonine 6288 C00188 Glycine 750 C00037 fumaric acid 444972 C00122 Glyceric acid 752 C00258 1.2.4-Butanetriol 18302 - Iminodiacetic Acid 8897 - Malic acid 525 C00711 Erythritol 222285 C00503 L-5-Oxoproline 7405 C01879 "1,4 - Butanediol" 114729 - L-Cysteine 5862 C00097 Alpha-Ketoglutaric acid 51 C00026 Glycerol 3-phosphate 754 C03189 Azelaic acid 2266 C08261 Citric acid 311 C00158 Unknown 3 - - N-(2-Acetamido)iminodiacetic acid 117765 - Monosaccharides 4 - - Myristic acid 11005 C06424 Monosaccharides 5 - - Monosaccharides 6 - - Monosaccharides 7 - - Monosaccharides 8 - - Monosaccharides 9 - - Monosaccharides 10 - - glucaric acid 33037 C00818 Palmitoleic acid 445638 C08362 Palmitic acid 985 C00249 Myo-Inositol 892 C00137 Methyl stearate 8201 - 1-Octadecanol 8221 - "2,3-diphosphoglyceric acid" 61 - Linoleic acid 5280450 C01595 Vaccenic acid 5281127 C08367 Elaidic acid 637517 C01712 Oleic acid 445639 C00712 Stearic acid 5281 C01530 Xanthotoxin 4114 C01864 Monostearin 24699 - Glycerol monostearate 24699 - Cholesterol 5997 C00187 METABOLITES_END #END