#METABOLOMICS WORKBENCH sara_martinezlopez_20240215_054606 DATATRACK_ID:4640 STUDY_ID:ST003103 ANALYSIS_ID:AN005079 PROJECT_ID:PR001926 VERSION 1 CREATED_ON February 19, 2024, 2:55 am #PROJECT PR:PROJECT_TITLE Reinforcing the Evidence of Mitochondrial Dysfunction in Long COVID Patients PR:PROJECT_TITLE using a Multiplatform Mass Spectrometry-based Metabolomics Approach PR:PROJECT_SUMMARY Despite the recent and increasing knowledge surrounding COVID-19 infection, the PR:PROJECT_SUMMARY underlying mechanisms of the persistence of symptoms long time after the acute PR:PROJECT_SUMMARY infection are still not completely understood. Here, a multiplatform mass PR:PROJECT_SUMMARY spectrometry-based approach was used for metabolomic and lipidomic profiling of PR:PROJECT_SUMMARY human plasma samples from Long COVID patients (n=40) to reveal mitochondrial PR:PROJECT_SUMMARY dysfunction when compared with individuals fully recovered from acute mild PR:PROJECT_SUMMARY COVID-19 (n=40). Untargeted metabolomic analysis using CE-ESI(+/–)-TOF-MS and PR:PROJECT_SUMMARY GC-Q-MS was performed. Additionally, a lipidomic analysis using PR:PROJECT_SUMMARY LC-ESI(+/–)-QTOF-MS based on an in-house library revealed 471 lipid species PR:PROJECT_SUMMARY identified with high confidence annotation level. The integration of PR:PROJECT_SUMMARY complementary analytical platforms has allowed a comprehensive metabolic and PR:PROJECT_SUMMARY lipidomic characterization of plasma alterations in Long COVID disease that PR:PROJECT_SUMMARY found 46 relevant metabolites which allowed to discriminate between Long COVID PR:PROJECT_SUMMARY and fully recovered patients. We report specific metabolites altered in Long PR:PROJECT_SUMMARY COVID, mainly related to a decrease in the amino acid metabolism and ceramide PR:PROJECT_SUMMARY plasma levels, and an increase in the tricarboxylic acid (TCA) cycle, PR:PROJECT_SUMMARY reinforcing the evidence of an impaired mitochondrial function. The most PR:PROJECT_SUMMARY relevant alterations shown in this study will help to better understand the PR:PROJECT_SUMMARY insights of Long COVID syndrome by providing a deeper knowledge of the PR:PROJECT_SUMMARY metabolomic basis of the pathology. PR:INSTITUTE Univerisity CEU San Pablo PR:DEPARTMENT Chemistry and Biochemistry PR:LABORATORY CEMBIO PR:LAST_NAME Martinez PR:FIRST_NAME Sara PR:ADDRESS Urbanización Montepríncipe, Boadilla del Monte, Madrid, 28660, Spain PR:EMAIL sara.martinezlopez@ceu.es PR:PHONE (+34)913724769 #STUDY ST:STUDY_TITLE Reinforcing the Evidence of Mitochondrial Dysfunction in Long COVID Patients ST:STUDY_TITLE using a Multiplatform Mass Spectrometry-based Metabolomics Approach ST:STUDY_SUMMARY Despite the recent and increasing knowledge surrounding COVID-19 infection, the ST:STUDY_SUMMARY underlying mechanisms of the persistence of symptoms long time after the acute ST:STUDY_SUMMARY infection are still not completely understood. Here, a multiplatform mass ST:STUDY_SUMMARY spectrometry-based approach was used for metabolomic and lipidomic profiling of ST:STUDY_SUMMARY human plasma samples from Long COVID patients (n=40) to reveal mitochondrial ST:STUDY_SUMMARY dysfunction when compared with individuals fully recovered from acute mild ST:STUDY_SUMMARY COVID-19 (n=40). Untargeted metabolomic analysis using CE-ESI(+/–)-TOF-MS and ST:STUDY_SUMMARY GC-Q-MS was performed. Additionally, a lipidomic analysis using ST:STUDY_SUMMARY LC-ESI(+/–)-QTOF-MS based on an in-house library revealed 471 lipid species ST:STUDY_SUMMARY identified with high confidence annotation level. The integration of ST:STUDY_SUMMARY complementary analytical platforms has allowed a comprehensive metabolic and ST:STUDY_SUMMARY lipidomic characterization of plasma alterations in Long COVID disease that ST:STUDY_SUMMARY found 46 relevant metabolites which allowed to discriminate between Long COVID ST:STUDY_SUMMARY and fully recovered patients. We report specific metabolites altered in Long ST:STUDY_SUMMARY COVID, mainly related to a decrease in the amino acid metabolism and ceramide ST:STUDY_SUMMARY plasma levels, and an increase in the tricarboxylic acid (TCA) cycle, ST:STUDY_SUMMARY reinforcing the evidence of an impaired mitochondrial function. The most ST:STUDY_SUMMARY relevant alterations shown in this study will help to better understand the ST:STUDY_SUMMARY insights of Long COVID syndrome by providing a deeper knowledge of the ST:STUDY_SUMMARY metabolomic basis of the pathology. ST:INSTITUTE Universidad CEU San Pablo ST:DEPARTMENT Chemistry and Biochemistry ST:LABORATORY CEMBIO ST:LAST_NAME Martinez ST:FIRST_NAME Sara ST:ADDRESS Urbanización Montepríncipe, 28660, Boadilla del Monte, Madrid, Spain ST:EMAIL sara.martinezlopez@ceu.es ST:PHONE (+34)913724769 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 80 ST:NUM_MALES 14 ST:NUM_FEMALES 66 #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 - C1 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C1.mzML; RAW_FILE_NAME=CEMSNEG_C1.mzML; RAW_FILE_NAME=GCMS_C1.mzML; RAW_FILE_NAME=LCMSPOS_C1.mzML; RAW_FILE_NAME=LCMSNEG_C1.mzML SUBJECT_SAMPLE_FACTORS - C10 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C10.mzML; RAW_FILE_NAME=CEMSNEG_C10.mzML; RAW_FILE_NAME=GCMS_C10.mzML; RAW_FILE_NAME=LCMSPOS_C10.mzML; RAW_FILE_NAME=LCMSNEG_C10.mzML SUBJECT_SAMPLE_FACTORS - C11 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C11.mzML; RAW_FILE_NAME=CEMSNEG_C11.mzML; RAW_FILE_NAME=GCMS_C11.mzML; RAW_FILE_NAME=LCMSPOS_C11.mzML; RAW_FILE_NAME=LCMSNEG_C11.mzML SUBJECT_SAMPLE_FACTORS - C12 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C12.mzML; RAW_FILE_NAME=CEMSNEG_C12.mzML; RAW_FILE_NAME=GCMS_C12.mzML; RAW_FILE_NAME=LCMSPOS_C12.mzML; RAW_FILE_NAME=LCMSNEG_C12.mzML SUBJECT_SAMPLE_FACTORS - C13 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C13.mzML; RAW_FILE_NAME=CEMSNEG_C13.mzML; RAW_FILE_NAME=GCMS_C13.mzML; RAW_FILE_NAME=LCMSPOS_C13.mzML; RAW_FILE_NAME=LCMSNEG_C13.mzML SUBJECT_SAMPLE_FACTORS - C14 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C14.mzML; RAW_FILE_NAME=CEMSNEG_C14.mzML; RAW_FILE_NAME=GCMS_C14.mzML; RAW_FILE_NAME=LCMSPOS_C14.mzML; RAW_FILE_NAME=LCMSNEG_C14.mzML SUBJECT_SAMPLE_FACTORS - C15 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C15.mzML; RAW_FILE_NAME=CEMSNEG_C15.mzML; RAW_FILE_NAME=GCMS_C15.mzML; RAW_FILE_NAME=LCMSPOS_C15.mzML; RAW_FILE_NAME=LCMSNEG_C15.mzML SUBJECT_SAMPLE_FACTORS - C16 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C16.mzML; RAW_FILE_NAME=CEMSNEG_C16.mzML; RAW_FILE_NAME=GCMS_C16.mzML; RAW_FILE_NAME=LCMSPOS_C16.mzML; RAW_FILE_NAME=LCMSNEG_C16.mzML SUBJECT_SAMPLE_FACTORS - C17 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C17.mzML; RAW_FILE_NAME=CEMSNEG_C17.mzML; RAW_FILE_NAME=GCMS_C17.mzML; RAW_FILE_NAME=LCMSPOS_C17.mzML; RAW_FILE_NAME=LCMSNEG_C17.mzML SUBJECT_SAMPLE_FACTORS - C18 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C18.mzML; RAW_FILE_NAME=CEMSNEG_C18.mzML; RAW_FILE_NAME=GCMS_C18.mzML; RAW_FILE_NAME=LCMSPOS_C18.mzML; RAW_FILE_NAME=LCMSNEG_C18.mzML SUBJECT_SAMPLE_FACTORS - C19 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C19.mzML; RAW_FILE_NAME=CEMSNEG_C19.mzML; RAW_FILE_NAME=GCMS_C19.mzML; RAW_FILE_NAME=LCMSPOS_C19.mzML; RAW_FILE_NAME=LCMSNEG_C19.mzML SUBJECT_SAMPLE_FACTORS - C2 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C2.mzML; RAW_FILE_NAME=CEMSNEG_C2.mzML; RAW_FILE_NAME=GCMS_C2.mzML; RAW_FILE_NAME=LCMSPOS_C2.mzML; RAW_FILE_NAME=LCMSNEG_C2.mzML SUBJECT_SAMPLE_FACTORS - C20 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C20.mzML; RAW_FILE_NAME=CEMSNEG_C20.mzML; RAW_FILE_NAME=GCMS_C20.mzML; RAW_FILE_NAME=LCMSPOS_C20.mzML; RAW_FILE_NAME=LCMSNEG_C20.mzML SUBJECT_SAMPLE_FACTORS - C21 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C21.mzML; RAW_FILE_NAME=CEMSNEG_C21.mzML; RAW_FILE_NAME=GCMS_C21.mzML; RAW_FILE_NAME=LCMSPOS_C21.mzML; RAW_FILE_NAME=LCMSNEG_C21.mzML SUBJECT_SAMPLE_FACTORS - C22 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C22.mzML; RAW_FILE_NAME=CEMSNEG_C22.mzML; RAW_FILE_NAME=GCMS_C22.mzML; RAW_FILE_NAME=LCMSPOS_C22.mzML; RAW_FILE_NAME=LCMSNEG_C22.mzML SUBJECT_SAMPLE_FACTORS - C23 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C23.mzML; RAW_FILE_NAME=CEMSNEG_C23.mzML; RAW_FILE_NAME=GCMS_C23.mzML; RAW_FILE_NAME=LCMSPOS_C23.mzML; RAW_FILE_NAME=LCMSNEG_C23.mzML SUBJECT_SAMPLE_FACTORS - C24 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C24.mzML; RAW_FILE_NAME=CEMSNEG_C24.mzML; RAW_FILE_NAME=GCMS_C24.mzML; RAW_FILE_NAME=LCMSPOS_C24.mzML; RAW_FILE_NAME=LCMSNEG_C24.mzML SUBJECT_SAMPLE_FACTORS - C25 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C25.mzML; RAW_FILE_NAME=CEMSNEG_C25.mzML; RAW_FILE_NAME=GCMS_C25.mzML; RAW_FILE_NAME=LCMSPOS_C25.mzML; RAW_FILE_NAME=LCMSNEG_C25.mzML SUBJECT_SAMPLE_FACTORS - C26 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C26.mzML; RAW_FILE_NAME=CEMSNEG_C26.mzML; RAW_FILE_NAME=GCMS_C26.mzML; RAW_FILE_NAME=LCMSPOS_C26.mzML; RAW_FILE_NAME=LCMSNEG_C26.mzML SUBJECT_SAMPLE_FACTORS - C27 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C27.mzML; RAW_FILE_NAME=CEMSNEG_C27.mzML; RAW_FILE_NAME=GCMS_C27.mzML; RAW_FILE_NAME=LCMSPOS_C27.mzML; RAW_FILE_NAME=LCMSNEG_C27.mzML SUBJECT_SAMPLE_FACTORS - C29 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C29.mzML; RAW_FILE_NAME=CEMSNEG_C29.mzML; RAW_FILE_NAME=GCMS_C29.mzML; RAW_FILE_NAME=LCMSPOS_C29.mzML; RAW_FILE_NAME=LCMSNEG_C29.mzML SUBJECT_SAMPLE_FACTORS - C31 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C31.mzML; RAW_FILE_NAME=CEMSNEG_C31.mzML; RAW_FILE_NAME=GCMS_C31.mzML; RAW_FILE_NAME=LCMSPOS_C31.mzML; RAW_FILE_NAME=LCMSNEG_C31.mzML SUBJECT_SAMPLE_FACTORS - C32 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C32.mzML; RAW_FILE_NAME=CEMSNEG_C32.mzML; RAW_FILE_NAME=GCMS_C32.mzML; RAW_FILE_NAME=LCMSPOS_C32.mzML; RAW_FILE_NAME=LCMSNEG_C32.mzML SUBJECT_SAMPLE_FACTORS - C33 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C33.mzML; RAW_FILE_NAME=CEMSNEG_C33.mzML; RAW_FILE_NAME=GCMS_C33.mzML; RAW_FILE_NAME=LCMSPOS_C33.mzML; RAW_FILE_NAME=LCMSNEG_C33.mzML SUBJECT_SAMPLE_FACTORS - C34 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C34.mzML; RAW_FILE_NAME=CEMSNEG_C34.mzML; RAW_FILE_NAME=-; RAW_FILE_NAME=LCMSPOS_C34.mzML; RAW_FILE_NAME=LCMSNEG_C34.mzML SUBJECT_SAMPLE_FACTORS - C35 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C35.mzML; RAW_FILE_NAME=CEMSNEG_C35.mzML; RAW_FILE_NAME=GCMS_C35.mzML; RAW_FILE_NAME=LCMSPOS_C35.mzML; RAW_FILE_NAME=LCMSNEG_C35.mzML SUBJECT_SAMPLE_FACTORS - C37 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C37.mzML; RAW_FILE_NAME=CEMSNEG_C37.mzML; RAW_FILE_NAME=GCMS_C37.mzML; RAW_FILE_NAME=LCMSPOS_C37.mzML; RAW_FILE_NAME=LCMSNEG_C37.mzML SUBJECT_SAMPLE_FACTORS - C4 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C4.mzML; RAW_FILE_NAME=CEMSNEG_C4.mzML; RAW_FILE_NAME=GCMS_C4.mzML; RAW_FILE_NAME=LCMSPOS_C4.mzML; RAW_FILE_NAME=LCMSNEG_C4.mzML SUBJECT_SAMPLE_FACTORS - C41 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C41.mzML; RAW_FILE_NAME=CEMSNEG_C41.mzML; RAW_FILE_NAME=GCMS_C41.mzML; RAW_FILE_NAME=LCMSPOS_C41.mzML; RAW_FILE_NAME=LCMSNEG_C41.mzML SUBJECT_SAMPLE_FACTORS - C42 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C42.mzML; RAW_FILE_NAME=CEMSNEG_C42.mzML; RAW_FILE_NAME=GCMS_C42.mzML; RAW_FILE_NAME=LCMSPOS_C42.mzML; RAW_FILE_NAME=LCMSNEG_C42.mzML SUBJECT_SAMPLE_FACTORS - C43 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C43.mzML; RAW_FILE_NAME=CEMSNEG_C43.mzML; RAW_FILE_NAME=GCMS_C43.mzML; RAW_FILE_NAME=LCMSPOS_C43.mzML; RAW_FILE_NAME=LCMSNEG_C43.mzML SUBJECT_SAMPLE_FACTORS - C49 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C49.mzML; RAW_FILE_NAME=CEMSNEG_C49.mzML; RAW_FILE_NAME=GCMS_C49.mzML; RAW_FILE_NAME=LCMSPOS_C49.mzML; RAW_FILE_NAME=LCMSNEG_C49.mzML SUBJECT_SAMPLE_FACTORS - C52 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C52.mzML; RAW_FILE_NAME=CEMSNEG_C52.mzML; RAW_FILE_NAME=GCMS_C52.mzML; RAW_FILE_NAME=LCMSPOS_C52.mzML; RAW_FILE_NAME=LCMSNEG_C52.mzML SUBJECT_SAMPLE_FACTORS - C55 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C55.mzML; RAW_FILE_NAME=CEMSNEG_C55.mzML; RAW_FILE_NAME=GCMS_C55.mzML; RAW_FILE_NAME=LCMSPOS_C55.mzML; RAW_FILE_NAME=LCMSNEG_C55.mzML SUBJECT_SAMPLE_FACTORS - C59 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C59.mzML; RAW_FILE_NAME=CEMSNEG_C59.mzML; RAW_FILE_NAME=GCMS_C59.mzML; RAW_FILE_NAME=LCMSPOS_C59.mzML; RAW_FILE_NAME=LCMSNEG_C59.mzML SUBJECT_SAMPLE_FACTORS - C61 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C61.mzML; RAW_FILE_NAME=CEMSNEG_C61.mzML; RAW_FILE_NAME=GCMS_C61.mzML; RAW_FILE_NAME=LCMSPOS_C61.mzML; RAW_FILE_NAME=LCMSNEG_C61.mzML SUBJECT_SAMPLE_FACTORS - C68 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C68.mzML; RAW_FILE_NAME=CEMSNEG_C68.mzML; RAW_FILE_NAME=GCMS_C68.mzML; RAW_FILE_NAME=LCMSPOS_C68.mzML; RAW_FILE_NAME=LCMSNEG_C68.mzML SUBJECT_SAMPLE_FACTORS - C7 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C7.mzML; RAW_FILE_NAME=CEMSNEG_C7.mzML; RAW_FILE_NAME=GCMS_C7.mzML; RAW_FILE_NAME=LCMSPOS_C7.mzML; RAW_FILE_NAME=LCMSNEG_C7.mzML SUBJECT_SAMPLE_FACTORS - C8 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C8.mzML; RAW_FILE_NAME=CEMSNEG_C8.mzML; RAW_FILE_NAME=GCMS_C8.mzML; RAW_FILE_NAME=LCMSPOS_C8.mzML; RAW_FILE_NAME=LCMSNEG_C8.mzML SUBJECT_SAMPLE_FACTORS - C9 Sample source:Plasma | Factor:Recovered from acute COVID-19 RAW_FILE_NAME=CEMSPOS_C9.mzML; RAW_FILE_NAME=CEMSNEG_C9.mzML; RAW_FILE_NAME=GCMS_C9.mzML; RAW_FILE_NAME=LCMSPOS_C9.mzML; RAW_FILE_NAME=LCMSNEG_C9.mzML SUBJECT_SAMPLE_FACTORS - L100 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L100.mzML; RAW_FILE_NAME=CEMSNEG_L100.mzML; RAW_FILE_NAME=GCMS_L100.mzML; RAW_FILE_NAME=LCMSPOS_L100.mzML; RAW_FILE_NAME=LCMSNEG_L100.mzML SUBJECT_SAMPLE_FACTORS - L101 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L101.mzML; RAW_FILE_NAME=CEMSNEG_L101.mzML; RAW_FILE_NAME=GCMS_L101.mzML; RAW_FILE_NAME=LCMSPOS_L101.mzML; RAW_FILE_NAME=LCMSNEG_L101.mzML SUBJECT_SAMPLE_FACTORS - L102 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L102.mzML; RAW_FILE_NAME=CEMSNEG_L102.mzML; RAW_FILE_NAME=GCMS_L102.mzML; RAW_FILE_NAME=LCMSPOS_L102.mzML; RAW_FILE_NAME=LCMSNEG_L102.mzML SUBJECT_SAMPLE_FACTORS - L103 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L103.mzML; RAW_FILE_NAME=CEMSNEG_L103.mzML; RAW_FILE_NAME=GCMS_L103.mzML; RAW_FILE_NAME=LCMSPOS_L103.mzML; RAW_FILE_NAME=LCMSNEG_L103.mzML SUBJECT_SAMPLE_FACTORS - L42 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L42.mzML; RAW_FILE_NAME=CEMSNEG_L42.mzML; RAW_FILE_NAME=GCMS_L42.mzML; RAW_FILE_NAME=LCMSPOS_L42.mzML; RAW_FILE_NAME=LCMSNEG_L42.mzML SUBJECT_SAMPLE_FACTORS - L43 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L43.mzML; RAW_FILE_NAME=CEMSNEG_L43.mzML; RAW_FILE_NAME=GCMS_L43.mzML; RAW_FILE_NAME=LCMSPOS_L43.mzML; RAW_FILE_NAME=LCMSNEG_L43.mzML SUBJECT_SAMPLE_FACTORS - L44 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L44.mzML; RAW_FILE_NAME=CEMSNEG_L44.mzML; RAW_FILE_NAME=GCMS_L44.mzML; RAW_FILE_NAME=LCMSPOS_L44.mzML; RAW_FILE_NAME=LCMSNEG_L44.mzML SUBJECT_SAMPLE_FACTORS - L45 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L45.mzML; RAW_FILE_NAME=CEMSNEG_L45.mzML; RAW_FILE_NAME=GCMS_L45.mzML; RAW_FILE_NAME=LCMSPOS_L45.mzML; RAW_FILE_NAME=LCMSNEG_L45.mzML SUBJECT_SAMPLE_FACTORS - L46 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L46.mzML; RAW_FILE_NAME=CEMSNEG_L46.mzML; RAW_FILE_NAME=GCMS_L46.mzML; RAW_FILE_NAME=LCMSPOS_L46.mzML; RAW_FILE_NAME=LCMSNEG_L46.mzML SUBJECT_SAMPLE_FACTORS - L47 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L47.mzML; RAW_FILE_NAME=CEMSNEG_L47.mzML; RAW_FILE_NAME=GCMS_L47.mzML; RAW_FILE_NAME=LCMSPOS_L47.mzML; RAW_FILE_NAME=LCMSNEG_L47.mzML SUBJECT_SAMPLE_FACTORS - L48 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L48.mzML; RAW_FILE_NAME=CEMSNEG_L48.mzML; RAW_FILE_NAME=GCMS_L48.mzML; RAW_FILE_NAME=LCMSPOS_L48.mzML; RAW_FILE_NAME=LCMSNEG_L48.mzML SUBJECT_SAMPLE_FACTORS - L49 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L49.mzML; RAW_FILE_NAME=CEMSNEG_L49.mzML; RAW_FILE_NAME=GCMS_L49.mzML; RAW_FILE_NAME=LCMSPOS_L49.mzML; RAW_FILE_NAME=LCMSNEG_L49.mzML SUBJECT_SAMPLE_FACTORS - L50 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L50.mzML; RAW_FILE_NAME=CEMSNEG_L50.mzML; RAW_FILE_NAME=GCMS_L50.mzML; RAW_FILE_NAME=LCMSPOS_L50.mzML; RAW_FILE_NAME=LCMSNEG_L50.mzML SUBJECT_SAMPLE_FACTORS - L51 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L51.mzML; RAW_FILE_NAME=CEMSNEG_L51.mzML; RAW_FILE_NAME=GCMS_L51.mzML; RAW_FILE_NAME=LCMSPOS_L51.mzML; RAW_FILE_NAME=LCMSNEG_L51.mzML SUBJECT_SAMPLE_FACTORS - L52 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L52.mzML; RAW_FILE_NAME=CEMSNEG_L52.mzML; RAW_FILE_NAME=GCMS_L52.mzML; RAW_FILE_NAME=LCMSPOS_L52.mzML; RAW_FILE_NAME=LCMSNEG_L52.mzML SUBJECT_SAMPLE_FACTORS - L54 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L54.mzML; RAW_FILE_NAME=CEMSNEG_L54.mzML; RAW_FILE_NAME=GCMS_L54.mzML; RAW_FILE_NAME=LCMSPOS_L54.mzML; RAW_FILE_NAME=LCMSNEG_L54.mzML SUBJECT_SAMPLE_FACTORS - L55 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L55.mzML; RAW_FILE_NAME=CEMSNEG_L55.mzML; RAW_FILE_NAME=GCMS_L55.mzML; RAW_FILE_NAME=LCMSPOS_L55.mzML; RAW_FILE_NAME=LCMSNEG_L55.mzML SUBJECT_SAMPLE_FACTORS - L56 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L56.mzML; RAW_FILE_NAME=CEMSNEG_L56.mzML; RAW_FILE_NAME=GCMS_L56.mzML; RAW_FILE_NAME=LCMSPOS_L56.mzML; RAW_FILE_NAME=LCMSNEG_L56.mzML SUBJECT_SAMPLE_FACTORS - L57 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L57.mzML; RAW_FILE_NAME=CEMSNEG_L57.mzML; RAW_FILE_NAME=GCMS_L57.mzML; RAW_FILE_NAME=LCMSPOS_L57.mzML; RAW_FILE_NAME=LCMSNEG_L57.mzML SUBJECT_SAMPLE_FACTORS - L58 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L58.mzML; RAW_FILE_NAME=CEMSNEG_L58.mzML; RAW_FILE_NAME=GCMS_L58.mzML; RAW_FILE_NAME=LCMSPOS_L58.mzML; RAW_FILE_NAME=LCMSNEG_L58.mzML SUBJECT_SAMPLE_FACTORS - L59 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L59.mzML; RAW_FILE_NAME=CEMSNEG_L59.mzML; RAW_FILE_NAME=GCMS_L59.mzML; RAW_FILE_NAME=LCMSPOS_L59.mzML; RAW_FILE_NAME=LCMSNEG_L59.mzML SUBJECT_SAMPLE_FACTORS - L60 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L60.mzML; RAW_FILE_NAME=CEMSNEG_L60.mzML; RAW_FILE_NAME=GCMS_L60.mzML; RAW_FILE_NAME=LCMSPOS_L60.mzML; RAW_FILE_NAME=LCMSNEG_L60.mzML SUBJECT_SAMPLE_FACTORS - L61 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L61.mzML; RAW_FILE_NAME=CEMSNEG_L61.mzML; RAW_FILE_NAME=GCMS_L61.mzML; RAW_FILE_NAME=LCMSPOS_L61.mzML; RAW_FILE_NAME=LCMSNEG_L61.mzML SUBJECT_SAMPLE_FACTORS - L62 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L62.mzML; RAW_FILE_NAME=CEMSNEG_L62.mzML; RAW_FILE_NAME=GCMS_L62.mzML; RAW_FILE_NAME=LCMSPOS_L62.mzML; RAW_FILE_NAME=LCMSNEG_L62.mzML SUBJECT_SAMPLE_FACTORS - L63 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L63.mzML; RAW_FILE_NAME=CEMSNEG_L63.mzML; RAW_FILE_NAME=GCMS_L63.mzML; RAW_FILE_NAME=LCMSPOS_L63.mzML; RAW_FILE_NAME=LCMSNEG_L63.mzML SUBJECT_SAMPLE_FACTORS - L64 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L64.mzML; RAW_FILE_NAME=CEMSNEG_L64.mzML; RAW_FILE_NAME=GCMS_L64.mzML; RAW_FILE_NAME=LCMSPOS_L64.mzML; RAW_FILE_NAME=LCMSNEG_L64.mzML SUBJECT_SAMPLE_FACTORS - L65 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L65.mzML; RAW_FILE_NAME=CEMSNEG_L65.mzML; RAW_FILE_NAME=GCMS_L65.mzML; RAW_FILE_NAME=LCMSPOS_L65.mzML; RAW_FILE_NAME=LCMSNEG_L65.mzML SUBJECT_SAMPLE_FACTORS - L66 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L66.mzML; RAW_FILE_NAME=CEMSNEG_L66.mzML; RAW_FILE_NAME=GCMS_L66.mzML; RAW_FILE_NAME=LCMSPOS_L66.mzML; RAW_FILE_NAME=LCMSNEG_L66.mzML SUBJECT_SAMPLE_FACTORS - L67 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L67.mzML; RAW_FILE_NAME=CEMSNEG_L67.mzML; RAW_FILE_NAME=GCMS_L67.mzML; RAW_FILE_NAME=LCMSPOS_L67.mzML; RAW_FILE_NAME=LCMSNEG_L67.mzML SUBJECT_SAMPLE_FACTORS - L68 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L68.mzML; RAW_FILE_NAME=CEMSNEG_L68.mzML; RAW_FILE_NAME=GCMS_L68.mzML; RAW_FILE_NAME=LCMSPOS_L68.mzML; RAW_FILE_NAME=LCMSNEG_L68.mzML SUBJECT_SAMPLE_FACTORS - L69 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L69.mzML; RAW_FILE_NAME=CEMSNEG_L69.mzML; RAW_FILE_NAME=GCMS_L69.mzML; RAW_FILE_NAME=LCMSPOS_L69.mzML; RAW_FILE_NAME=LCMSNEG_L69.mzML SUBJECT_SAMPLE_FACTORS - L70 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L70.mzML; RAW_FILE_NAME=CEMSNEG_L70.mzML; RAW_FILE_NAME=GCMS_L70.mzML; RAW_FILE_NAME=LCMSPOS_L70.mzML; RAW_FILE_NAME=LCMSNEG_L70.mzML SUBJECT_SAMPLE_FACTORS - L72 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L72.mzML; RAW_FILE_NAME=CEMSNEG_L72.mzML; RAW_FILE_NAME=GCMS_L72.mzML; RAW_FILE_NAME=LCMSPOS_L72.mzML; RAW_FILE_NAME=LCMSNEG_L72.mzML SUBJECT_SAMPLE_FACTORS - L73 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L73.mzML; RAW_FILE_NAME=CEMSNEG_L73.mzML; RAW_FILE_NAME=GCMS_L73.mzML; RAW_FILE_NAME=LCMSPOS_L73.mzML; RAW_FILE_NAME=LCMSNEG_L73.mzML SUBJECT_SAMPLE_FACTORS - L74 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L74.mzML; RAW_FILE_NAME=CEMSNEG_L74.mzML; RAW_FILE_NAME=GCMS_L74.mzML; RAW_FILE_NAME=LCMSPOS_L74.mzML; RAW_FILE_NAME=LCMSNEG_L74.mzML SUBJECT_SAMPLE_FACTORS - L75 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L75.mzML; RAW_FILE_NAME=CEMSNEG_L75.mzML; RAW_FILE_NAME=GCMS_L75.mzML; RAW_FILE_NAME=LCMSPOS_L75.mzML; RAW_FILE_NAME=LCMSNEG_L75.mzML SUBJECT_SAMPLE_FACTORS - L76 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L76.mzML; RAW_FILE_NAME=CEMSNEG_L76.mzML; RAW_FILE_NAME=GCMS_L76.mzML; RAW_FILE_NAME=LCMSPOS_L76.mzML; RAW_FILE_NAME=LCMSNEG_L76.mzML SUBJECT_SAMPLE_FACTORS - L77 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L77.mzML; RAW_FILE_NAME=CEMSNEG_L77.mzML; RAW_FILE_NAME=GCMS_L77.mzML; RAW_FILE_NAME=LCMSPOS_L77.mzML; RAW_FILE_NAME=LCMSNEG_L77.mzML SUBJECT_SAMPLE_FACTORS - L78 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L78.mzML; RAW_FILE_NAME=CEMSNEG_L78.mzML; RAW_FILE_NAME=GCMS_L78.mzML; RAW_FILE_NAME=LCMSPOS_L78.mzML; RAW_FILE_NAME=LCMSNEG_L78.mzML SUBJECT_SAMPLE_FACTORS - L79 Sample source:Plasma | Factor:Long COVID RAW_FILE_NAME=CEMSPOS_L79.mzML; RAW_FILE_NAME=CEMSNEG_L79.mzML; RAW_FILE_NAME=GCMS_L79.mzML; RAW_FILE_NAME=LCMSPOS_L79.mzML; RAW_FILE_NAME=LCMSNEG_L79.mzML SUBJECT_SAMPLE_FACTORS - QC1 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC1.mzML; RAW_FILE_NAME=CEMSNEG_QC1.mzML; RAW_FILE_NAME=GCMS_QC1.mzML; RAW_FILE_NAME=LCMSPOS_QC1.mzML; RAW_FILE_NAME=LCMSNEG_QC1.mzML SUBJECT_SAMPLE_FACTORS - QC10 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC10.mzML; RAW_FILE_NAME=CEMSNEG_QC10.mzML; RAW_FILE_NAME=GCMS_QC10.mzML; RAW_FILE_NAME=LCMSPOS_QC10.mzML; RAW_FILE_NAME=LCMSNEG_QC10.mzML SUBJECT_SAMPLE_FACTORS - QC11 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC11.mzML; RAW_FILE_NAME=CEMSNEG_QC11.mzML; RAW_FILE_NAME=GCMS_QC11.mzML; RAW_FILE_NAME=LCMSPOS_QC11.mzML; RAW_FILE_NAME=LCMSNEG_QC11.mzML SUBJECT_SAMPLE_FACTORS - QC12 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC12.mzML; RAW_FILE_NAME=CEMSNEG_QC12.mzML; RAW_FILE_NAME=GCMS_QC12.mzML; RAW_FILE_NAME=LCMSPOS_QC12.mzML; RAW_FILE_NAME=LCMSNEG_QC12.mzML SUBJECT_SAMPLE_FACTORS - QC2 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC2.mzML; RAW_FILE_NAME=CEMSNEG_QC2.mzML; RAW_FILE_NAME=GCMS_QC2.mzML; RAW_FILE_NAME=LCMSPOS_QC2.mzML; RAW_FILE_NAME=LCMSNEG_QC2.mzML SUBJECT_SAMPLE_FACTORS - QC3 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC3.mzML; RAW_FILE_NAME=CEMSNEG_QC3.mzML; RAW_FILE_NAME=GCMS_QC3.mzML; RAW_FILE_NAME=LCMSPOS_QC3.mzML; RAW_FILE_NAME=LCMSNEG_QC3.mzML SUBJECT_SAMPLE_FACTORS - QC4 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC4.mzML; RAW_FILE_NAME=CEMSNEG_QC4.mzML; RAW_FILE_NAME=GCMS_QC4.mzML; RAW_FILE_NAME=LCMSPOS_QC4.mzML; RAW_FILE_NAME=LCMSNEG_QC4.mzML SUBJECT_SAMPLE_FACTORS - QC5 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC5.mzML; RAW_FILE_NAME=CEMSNEG_QC5.mzML; RAW_FILE_NAME=GCMS_QC5.mzML; RAW_FILE_NAME=LCMSPOS_QC5.mzML; RAW_FILE_NAME=LCMSNEG_QC5.mzML SUBJECT_SAMPLE_FACTORS - QC6 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC6.mzML; RAW_FILE_NAME=CEMSNEG_QC6.mzML; RAW_FILE_NAME=GCMS_QC6.mzML; RAW_FILE_NAME=LCMSPOS_QC6.mzML; RAW_FILE_NAME=LCMSNEG_QC6.mzML SUBJECT_SAMPLE_FACTORS - QC7 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC7.mzML; RAW_FILE_NAME=CEMSNEG_QC7.mzML; RAW_FILE_NAME=GCMS_QC7.mzML; RAW_FILE_NAME=LCMSPOS_QC7.mzML; RAW_FILE_NAME=LCMSNEG_QC7.mzML SUBJECT_SAMPLE_FACTORS - QC8 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC8.mzML; RAW_FILE_NAME=CEMSNEG_QC8.mzML; RAW_FILE_NAME=GCMS_QC8.mzML; RAW_FILE_NAME=LCMSPOS_QC8.mzML; RAW_FILE_NAME=LCMSNEG_QC8.mzML SUBJECT_SAMPLE_FACTORS - QC9 Sample source:Plasma | Factor:Quality control RAW_FILE_NAME=CEMSPOS_QC9.mzML; RAW_FILE_NAME=CEMSNEG_QC9.mzML; RAW_FILE_NAME=GCMS_QC9.mzML; RAW_FILE_NAME=LCMSPOS_QC9.mzML; RAW_FILE_NAME=LCMSNEG_QC9.mzML #COLLECTION CO:COLLECTION_SUMMARY Samples were collected after fasting conditions. 1,500 μL of cold MeOH/EtOH CO:COLLECTION_SUMMARY (1:1, v/v) were added to 500 μL of plasma for virus inactivation. Afterward, CO:COLLECTION_SUMMARY samples were vigorously mixed using vortex for 1 min, followed by incubation on CO:COLLECTION_SUMMARY ice for 5 min, and subsequent centrifugation at 16,000 x g for 20 min at 4 °C CO:COLLECTION_SUMMARY to eliminate proteins by precipitation. The resulting extract, containing the CO:COLLECTION_SUMMARY metabolites of interest, was transferred to EppendorfTM tubes, and stored at CO:COLLECTION_SUMMARY –80 °C until analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For CE-MS analysis 200 µL of frozen plasma extract (MeOH/EtOH 1:1, v/v) were SP:SAMPLEPREP_SUMMARY thawed on ice and dried completely using a SpeedVac Concentrator System. The SP:SAMPLEPREP_SUMMARY resulting residue was then reconstituted in 100 µL of 0.2 mM MetS dissolved in SP:SAMPLEPREP_SUMMARY 0.1 M FA. After vortex-mixing for 1 min, the samples were transferred to a SP:SAMPLEPREP_SUMMARY Millipore filter with a 30 kDa protein cutoff and centrifuged at 2,000 x g for SP:SAMPLEPREP_SUMMARY 40 min at 4 °C. Finally, the resulting ultrafiltrate was transferred to a CE-MS SP:SAMPLEPREP_SUMMARY vial for further analysis. Prior to the analysis vials were centrifuged at 2,000 SP:SAMPLEPREP_SUMMARY x g for 10 min at 4 °C to ensure that any possible sediment remained at the SP:SAMPLEPREP_SUMMARY bottom of the vial. For GC-MS analysis 200 µL of each plasma extract was thawed SP:SAMPLEPREP_SUMMARY on ice to room temperature and 30 µL of the internal standard (IS), palmitic SP:SAMPLEPREP_SUMMARY acid-d31 in MeOH (80 mg/mL) was added to it. The mixture was vortexed for 5 min SP:SAMPLEPREP_SUMMARY and 200 µL of the solution were transferred to a GC-MS vial. Then, samples were SP:SAMPLEPREP_SUMMARY evaporated to dryness using a SpeedVac Concentrator System and maintained at 8 SP:SAMPLEPREP_SUMMARY °C in the Gerstel Multiple Purpose Sample (MPS) Preparation Station. An SP:SAMPLEPREP_SUMMARY automated two step derivatization process was performed before sample injection SP:SAMPLEPREP_SUMMARY using a protocol adjusted from a previous reported method. First, each SP:SAMPLEPREP_SUMMARY precipitate was redissolved in 20 µL of O-methoxyamine solution (15 mg/mL in SP:SAMPLEPREP_SUMMARY pyridine) for the methoximation process, mixed 10 min at 1,000 rpm and incubated SP:SAMPLEPREP_SUMMARY for 90 min at 60 °C at 750 rpm. Second, and after waiting 5 min, 40 µL of SP:SAMPLEPREP_SUMMARY BSTFA with 1% TMCS were added for the silylation process. Then, samples were SP:SAMPLEPREP_SUMMARY mixed for 10 min at 1,000 rpm and incubated for 60 min at 60 °C at 750 rpm. SP:SAMPLEPREP_SUMMARY After waiting 30 min at 8 °C, 80 µL of heptane containing 20 mg/mL of SP:SAMPLEPREP_SUMMARY tricosane (IS) were added and mixed for 5 min at 1,000 rpm. Finally, samples SP:SAMPLEPREP_SUMMARY were maintained at 8 °C for 30 min before injection. For LC-MS 200 µL of each SP:SAMPLEPREP_SUMMARY plasma extract was thawed on ice to room temperature and centrifuged for 10 min SP:SAMPLEPREP_SUMMARY at 16,100 x g at 4 °C, transferred to a LC-MS vial and directly injected into SP:SAMPLEPREP_SUMMARY the system. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC-Q-MS CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 8890 GC System CH:COLUMN_NAME GC DB5-MS column (40 m length, 0.25 mm inner diameter, and 0.25 µm film of 95% CH:COLUMN_NAME dimethyl/5% diphenylpolysiloxane) CH:SOLVENT_A Helium CH:SOLVENT_B N/A CH:FLOW_GRADIENT Constant CH:FLOW_RATE 0.5658 mL/min CH:COLUMN_TEMPERATURE The column temperature gradient was programmed as follows: it started at 60 °C CH:COLUMN_TEMPERATURE for 1 min, then increased by 10 °C/min until reaching 325 °C and held at this CH:COLUMN_TEMPERATURE temperature for 10 min before cooling down CH:ANALYTICAL_TIME 37 min followed by 5 min of post-run period #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 For ionization, the EI source was used with the following settings: filament MS:MS_COMMENTS source temperature at 230 °C and electron ionization energy at 70 eV. Mass MS:MS_COMMENTS spectra were collected in a mass range of m/z 50 - 600 at a scan rate of 2 MS:MS_COMMENTS spectra/s. Mass calibration was performed after every injection with internal MS:MS_COMMENTS reference masses m/z 68.9947, 263.9866 and 501.9706. Data acquisition was MS:MS_COMMENTS performed using the Agilent MassHunter Workstation GC-MS Data Acquisition v 10.0 MS:MS_COMMENTS (Agilent Technologies, Waldbronn, Germany). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Corrected areas MS_METABOLITE_DATA_START Samples C18 C43 C2 C41 C32 C27 C68 C9 C10 C13 C14 C31 C8 C25 C35 C17 C23 C55 C24 C22 C59 C16 C7 C11 C29 C42 C19 C15 C21 C61 C12 C52 C37 C26 C33 C4 C49 C1 C20 L55 L64 L58 L51 L100 L48 L70 L47 L42 L59 L45 L102 L62 L52 L66 L49 L78 L75 L101 L77 L103 L72 L63 L57 L74 L60 L56 L43 L61 L54 L73 L65 L69 L68 L50 L46 L67 L79 L44 L76 QC1 QC2 QC3 QC4 QC5 QC6 QC7 QC8 QC9 QC10 QC11 QC12 Factors Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Recovered from acute COVID-19 Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Long COVID Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Sample source:Plasma | Factor:Quality control Uric acid 1.121989914 0.677936178 1.37545416 0.597165477 0.63635009 0.666984231 1.410509013 0.608776671 1.057120722 1.840554065 0.407080416 0.496359827 1.763418597 0.434604299 0.288980567 0.452504535 0.434383605 0.496797192 0.560524943 1.573708145 0.558319064 0.487103354 0.82943206 1.202374878 1.801362841 0.233988319 0.87843583 0.387845465 0.719674532 0.026981299 0.736413305 0.068009747 1.652827535 0.025404391 0.860265479 0.512679534 0.026260588 1.405434738 0.462661163 1.179927713 0.551198794 0.584322054 0.722889311 0.648663591 0.71051474 1.347350319 0.587243596 0.600315472 1.348622685 0.65003918 0.584619002 1.568841302 1.003833782 0.439558334 0.734018324 1.103010962 0.680211058 0.830407748 1.849208523 1.847216172 0.425224775 0.397574078 1.810789233 0.375617915 0.232715171 0.668132806 0.754479395 0.36312659 0.684670603 0.512109736 0.0523779 0.69478896 0.261048942 0.165519355 0.629168399 0.024156786 0.754906169 1.737948846 0.589422192 0.814064162 0.708560037 0.730486761 0.713425903 0.914678019 0.713100114 1.029339278 0.814064235 0.778159466 0.522725663 0.729545959 0.884759234 Unknown 26 0.086133138 0.072214598 0.098228808 0.081819252 0.105228895 0.074334351 0.077761911 0.097578982 0.10031246 0.121158562 0.113400094 0.103602079 0.10172533 0.128405052 0.080004678 0.089777762 0.085732526 0.104152261 0.091724312 0.099879353 0.113719757 0.113902738 0.097385141 0.104784623 0.099578857 0.064820537 0.0867191 0.098442345 0.088755533 0.099581961 0.101804289 0.105169618 0.09562725 0.095628835 0.108098024 0.106635125 0.0668971 0.098037317 0.098700159 0.093604967 0.065416342 0.090418185 0.095846575 0.098616829 0.083662072 0.09279467 0.102913039 0.101950167 0.105647541 0.106282228 0.099938126 0.136667358 0.115543728 0.086736567 0.095096547 0.097019149 0.095748158 0.117795181 0.084678811 0.108801315 0.100072822 0.096147351 0.127095584 0.107735618 0.082404101 0.108263361 0.125945635 0.065259604 0.101528112 0.094417163 0.085347546 0.095916116 0.102415902 0.11681666 0.109399748 0.082512293 0.089672322 0.115622796 0.085328939 0.093940601 0.087441457 0.09797287 0.09702742 0.09716938 0.099049493 0.093731079 0.093940599 0.097175864 0.094150547 0.092969296 0.10091594 Glycine TOT 1.143082207 1.137836105 0.9570286 1.356572358 1.5913788 1.205865302 0.826270303 1.197264013 0.895559716 1.514743007 0.604658865 1.056213503 1.270078162 0.708441741 1.720325275 0.801818905 0.889875995 1.344001682 0.707600105 0.550748529 1.054825502 0.800371305 0.624460898 0.268088271 0.720797343 1.311535666 1.583842569 1.175305337 0.839008775 0.425797986 0.792409386 0.622198311 1.346262185 0.435458763 0.623954218 0.515330758 0.326804335 0.377432394 0.126641089 1.54072887 1.235607871 1.240061653 1.270754556 0.637705068 0.997808273 0.889973569 1.201188475 1.61691578 0.844389735 0.960077636 1.64890973 1.714205043 1.56448356 0.891803802 1.10013708 0.892033617 0.568491512 0.856101708 1.124128426 0.629600463 1.182075229 1.04629035 1.371954014 0.582395485 1.127565919 1.28484771 1.498263694 0.39207061 0.858568034 1.280153324 0.49293248 1.163045962 0.333884455 0.953589097 1.449765106 0.93229766 1.017095733 1.675006489 0.225062613 1.033537508 1.190443833 1.034255457 1.033595078 1.171580558 1.033537525 1.103717248 1.146920605 1.108678436 1.033998426 1.085850918 1.147194278 Boric acid 0.066610368 0.268562415 0.016579596 0.223122182 0.220325768 0.066238141 0.069613643 0.039307254 0.106669672 0.051774851 0.036894151 0.071868617 0.049482752 0.224408222 0.248591791 0.076069396 0.235576859 0.060577449 0.250919655 0.107799123 0.275486772 0.082276946 0.114397529 0.092349672 0.078110343 0.215327955 0.067175938 0.073492292 0.083439689 0.082779557 0.201739962 0.087285707 0.236498797 0.116801716 0.143194992 0.095588958 0.323250099 0.09675682 0.11758481 0.126289868 0.068445147 0.103757136 0.117093196 0.053691612 0.123206054 0.083604383 0.190635244 0.16482783 0.223634 0.237838052 0.107814525 0.068289536 0.13135841 0.07703747 0.138660036 0.072185474 0.094347176 0.054589376 0.093186798 0.058059122 0.092277118 0.083307542 0.233255042 0.08971413 0.156078737 0.259717941 0.290688722 0.110822966 0.216132415 0.08749719 0.115576569 0.079732886 0.090493118 0.213885009 0.194300156 0.089905341 0.110672117 0.167557443 0.093665642 0.188810125 0.123831309 0.16798528 0.244005879 0.1325779 0.173062141 0.173322145 0.165799422 0.182174001 0.172984702 0.156950942 0.17306213 Creatinine 0.039194347 0.040553083 0.029831478 0.042716018 0.033035076 0.02836269 0.031509746 0.043824632 0.032270632 0.035188692 0.033673481 0.029466088 0.025870771 0.034805033 0.031713878 0.047075344 0.030126493 0.045465933 0.021280856 0.027658086 0.025404753 0.041244676 0.034048351 0.018868371 0.035068493 0.039886603 0.024154008 0.046829076 0.029347664 0.0252417 0.02398907 0.02777115 0.019561024 0.012768781 0.016711267 0.031246537 0.003165453 0.022101507 0.032261829 0.036519532 0.021571624 0.038720145 0.027666238 0.020276287 0.039394647 0.031944276 0.028733142 0.025104162 0.037750753 0.02304531 0.041080549 0.034671659 0.056260897 0.021908306 0.033967976 0.033026284 0.021270133 0.040722968 0.06997289 0.031832735 0.033767001 0.034383948 0.032666702 0.01958791 0.035151353 0.034781309 0.054297924 0.006294514 0.024647544 0.060349682 0.019911051 0.051503448 0.019283348 0.024523903 0.054248225 0.027326269 0.003350648 0.02891571 0.01662653 0.030267441 0.031393925 0.032209946 0.030500727 0.034718768 0.03383244 0.03035589 0.029764293 0.034841141 0.030394181 0.03458618 0.032344313 BAiBA 0.032849117 0.036893532 0.027890009 0.051633193 0.064612448 0.057191164 0.03250564 0.037638158 0.036624089 0.024895015 0.035097689 0.03668374 0.037734919 0.062022182 0.027140172 0.03336757 0.041026395 0.031314288 0.047883675 0.034958315 0.035403628 0.0359659 0.030356925 0.029695544 0.049340027 0.02687518 0.03307468 0.033493189 0.033700115 0.02644109 0.055401844 0.03124389 0.030130622 0.06693799 0.065471243 0.063062003 0.042020185 0.031214647 0.044240898 0.046860956 0.063737753 0.03183559 0.074142954 0.029103974 0.047446038 0.051347255 0.050734891 0.047771689 0.051232595 0.042590405 0.065213651 0.069775207 0.026129554 0.042390878 0.035239942 0.028044927 0.039759423 0.027059617 0.043152108 0.042357149 0.054617998 0.049428624 0.041897475 0.050796836 0.041130335 0.04976936 0.052855081 0.037638134 0.02733012 0.054617883 0.050592428 0.063121609 0.063915091 0.038327109 0.039112904 0.055869103 0.045964703 0.049643704 0.055169213 0.037374046 0.043045764 0.037733241 0.043054997 0.037507764 0.037526171 0.0380273 0.039163877 0.043564646 0.039963147 0.04327873 0.042934555 Aspartic acid TOT 0.446866641 0.140285773 0.267782567 0.297839528 0.778689187 0.356466351 0.115704368 0.158733327 0.393359823 0.150655203 0.366789821 0.533588566 0.215095626 0.447308766 0.336650704 0.152642693 0.413261034 0.23861243 0.538793405 0.146991374 0.339415507 0.216496366 0.171904535 0.347911722 0.343128261 0.150656479 0.17129971 0.112376208 0.467736763 0.210757155 0.6402393 0.272939374 0.37002804 0.528613685 0.782812527 0.563517287 0.228852478 0.281674084 0.557461633 0.861665069 0.290340619 0.613004592 0.61966488 0.230534242 0.351792417 0.413938411 0.624802305 0.384192771 0.882347096 0.484912027 0.533399539 0.631192856 0.564611785 0.354868716 0.316233843 0.343993982 0.272243685 0.683755185 0.506419187 0.447924513 0.354993232 0.538116797 0.395180811 0.471448047 0.256793818 0.362722115 0.512063477 0.221575368 0.281675987 0.555942739 0.616215909 0.511115724 0.750298872 0.411853883 0.427098824 0.550039725 0.237963191 0.48656511 0.523986477 0.330391862 0.351089242 0.330093032 0.433958517 0.330391848 0.350420512 0.336216546 0.330150799 0.346973025 0.351059937 0.330058547 0.35069979 Glutamine 0.205988749 0.141431406 0.160237309 0.111855417 0.305383545 0.21464394 0.17815196 0.256709054 0.182520926 0.224715081 0.282266048 0.234286285 0.296940274 0.02661271 0.147173657 0.239479697 0.08387523 0.245688678 0.045035881 0.236699631 0.070299677 0.191805255 0.175513879 0.134728672 0.215509042 0.098703907 0.132233961 0.303593893 0.241097028 0.071189238 0.110575579 0.102675025 0.055548113 0.152318351 0.141236387 0.160011211 0.026013183 0.066147185 0.198390336 0.172734475 0.12171647 0.437619727 0.163312231 0.172730693 0.17334093 0.175839866 0.170867214 0.150676644 0.147743919 0.144325625 0.248917842 0.022790933 0.189758032 0.09032474 0.095077341 0.030486574 0.031009078 0.157375315 0.0959162 0.269779798 0.175695081 0.157924052 0.127310704 0.191395463 0.130846982 0.1250339 0.175362467 0.034237573 0.026634326 0.139429767 0.054556162 0.175556394 0.088219555 0.073634218 0.071583352 0.121589958 0.087398879 0.1313029 0.098109746 0.193198467 0.188426769 0.16952767 0.209870758 0.187673142 0.18055369 0.18075916 0.180553689 0.241150287 0.146173552 0.19316985 0.180094356 Iminodiacetic acid TOT 0.196187229 0.183249582 0.170013572 0.266512142 0.416148356 0.374423728 0.182340536 0.190945689 0.194273879 0.152329037 0.126465695 0.114662238 0.165832907 0.582811537 0.107361108 0.128847944 0.507868106 0.057950799 0.548675421 0.149649341 0.155703952 0.142547988 0.134335667 0.148630541 0.390157539 0.153437926 0.163100776 0.174915929 0.151277149 0.166530029 0.383931973 0.161763111 0.179295804 0.273369998 0.10972839 0.094865601 0.116461149 0.085665091 0.067529147 0.324587033 0.346288126 0.267571489 0.416034321 0.208854583 0.280697539 0.470727682 0.340132053 0.3476961 0.318108982 0.427477126 0.417635838 0.539099137 0.379705548 0.342279599 0.331071865 0.252735546 0.386760246 0.255718646 0.420397362 0.432011195 0.3752305 0.401724427 0.444379392 0.396604379 0.333954084 0.449563633 0.408571809 0.296474398 0.398061013 0.448699359 0.30127037 0.475035957 0.311986469 0.458684826 0.428443631 0.382504159 0.140390284 0.305725254 0.222423956 0.283699299 0.297143975 0.265466771 0.29437072 0.294785463 0.282898232 0.285338726 0.293362365 0.294751674 0.282889376 0.295254698 0.295254694 Carbamic acid TOT 0.133493149 0.117518914 0.157044744 0.117769448 0.115926576 0.099901777 0.080031734 0.132145486 0.192926651 0.077736293 0.171144584 0.152727345 0.071087683 0.092348417 0.14248336 0.118683383 0.102156975 0.129624866 0.116695096 0.097530713 0.126620788 0.152505993 0.129931559 0.239159462 0.110768263 0.109560384 0.093008809 0.117631867 0.123227111 0.210170263 0.141410735 0.12067547 0.130621586 0.154090541 0.196456317 0.143718047 0.126470689 0.150010897 0.215768217 0.144535993 0.121829507 0.138861782 0.144519756 0.094775635 0.127808675 0.091855106 0.124478742 0.096587703 0.164210707 0.103264988 0.156722263 0.178440956 0.12176995 0.101463324 0.10965799 0.150668291 0.133811611 0.210583334 0.122342669 0.115133153 0.121435242 0.121924681 0.122815641 0.141127142 0.109857711 0.122986348 0.149055323 0.092590097 0.105328457 0.152465529 0.135351186 0.135259932 0.163083612 0.123181017 0.120025098 0.142075766 0.1111075 0.14663489 0.155787256 0.120705223 0.121672043 0.122910275 0.168374783 0.096941689 0.127770573 0.119728798 0.12316288 0.127525156 0.123120015 0.118484922 0.126811219 p-cresol 0.013799305 0.02905183 0.017046302 0.02152167 0.017429283 0.024999886 0.013700474 0.030191155 0.057167812 0.030988469 0.017828761 0.027493371 0.021192075 0.016479127 0.036574313 0.020992501 0.045192623 0.02565941 0.024805774 0.013541111 0.026167735 0.026073408 0.014779298 0.023759474 0.016032289 0.025399912 0.014277268 0.024910548 0.013153486 0.015329892 0.024293673 0.020911958 0.02044228 0.021256134 0.028669928 0.017354758 0.016330474 0.013885924 0.024408907 0.016271542 0.028545474 0.013128634 0.021360038 0.018430592 0.019104804 0.027743161 0.026072896 0.017870303 0.024870907 0.018365763 0.034748218 0.024009753 0.015931802 0.02997389 0.025812963 0.021968318 0.016611141 0.020309946 0.011194169 0.044003667 0.023472178 0.019004613 0.014661159 0.02619402 0.015834971 0.023800544 0.024167077 0.012015626 0.021777247 0.022727387 0.021677187 0.025621305 0.029259421 0.028626364 0.02279667 0.020441588 0.02090988 0.018027572 0.019823394 0.020781561 0.023725321 0.010828502 0.024723084 0.020504554 0.019293002 0.02403438 0.021624197 0.022345764 0.021068549 0.02078156 0.021690666 Unknown 4 0.014961982 0.038916549 0.010401802 0.081213684 0.048644465 0.016123511 0.012463692 0.026257474 0.013738552 0.015389094 0.007908561 0.032593926 0.017809112 0.015617615 0.040414756 0.012269936 0.077203013 0.012047232 0.069951257 0.008516532 0.097303625 0.009722075 0.007652457 0.007461889 0.015198964 0.02323099 0.01353369 0.012987412 0.010978067 0.006898325 0.023033674 0.011129772 0.032779708 0.004258387 0.023839258 0.005939937 0.017196633 0.008363507 0.004896594 0.02754361 0.009430214 0.043412361 0.033607103 0.012973342 0.032068969 0.024866152 0.035835126 0.025488777 0.035869391 0.045347499 0.017825757 0.022111523 0.030007265 0.009663358 0.030150853 0.01662449 0.004140511 0.018434538 0.020393697 0.018937212 0.011814841 0.01226845 0.051369783 0.013293236 0.030094975 0.042404891 0.033383085 0.007757827 0.04830999 0.01122315 0.009285577 0.013468774 0.004202364 0.025162107 0.037096535 0.007632345 0.011122532 0.024849066 0.003424921 0.021928203 0.024566388 0.022558388 0.023978948 0.024775734 0.024263285 0.021991938 0.021880512 0.024224003 0.021863238 0.024113603 0.02382134 Leucine TOT 3.452587746 2.388518552 2.786808452 2.660202435 2.195732683 1.941003569 2.023836098 2.437425439 1.931469901 2.45339132 1.605020365 1.751355345 2.266801176 2.047063621 1.725498923 1.917903736 1.700906443 1.901191645 1.817112636 1.711105636 2.295460802 1.878284797 1.703055323 1.996693126 2.248462559 1.855776025 1.878020087 2.094791117 1.550524783 1.372969149 2.084227995 1.664875976 2.614369954 1.141363767 2.431139262 2.112016062 1.329825143 2.304729376 1.682444894 2.34285285 1.732423006 2.140141128 1.908323711 1.690567036 2.13167622 2.434432106 1.835060494 1.763365111 3.183054066 2.210238931 1.685791669 3.084644645 2.119569541 1.446949543 2.757036303 1.945975881 1.436050655 1.717660964 2.207063341 1.905581997 1.461777799 2.101384733 2.19667838 2.295013476 2.182080489 2.103189382 2.330436619 1.267517213 3.053047915 1.938593766 1.45784618 1.45838313 1.029321782 2.187075767 2.097862534 1.515391847 1.563323186 1.697077883 0.791726538 2.0063148 2.044916238 2.019314484 2.000546063 2.087497025 2.114548127 2.006314706 1.988794502 2.099289605 1.973949455 2.085581226 2.086975828 Cystine 0.03152037 0.009475715 0.017810907 0.018853389 0.035136003 0.02866636 0.016732366 0.0447648 0.013111265 0.048433657 0.021302124 0.019961476 0.036295505 0.016864438 0.012883546 0.019913849 0.009006493 0.019941893 0.008181925 0.016779943 0.042472862 0.02366251 0.014278031 0.016460216 0.034024505 0.00962876 0.014302459 0.02823502 0.021643465 0.010824865 0.022902294 0.008922479 0.014636317 0.014112297 0.018522204 0.02406056 0.001775601 0.011807968 0.020235935 0.01758635 0.011898111 0.031150349 0.029029335 0.021860396 0.038387149 0.026386345 0.025359619 0.019111327 0.038016074 0.026077067 0.029379422 0.000207875 0.020210036 0.003250066 0.010582042 0.000410285 0.016944743 0.026969261 0.005260416 0.042516356 0.014756403 0.018408263 0.024322749 0.018020121 0.011364325 0.022161486 0.07075763 0.003048828 0.006322798 0.015997161 0.009531202 0.033712831 0.010526803 0.009860121 0.017119718 0.015041636 0.003700708 0.015535215 0.012653109 0.02014311 0.019488469 0.019792781 0.020557231 0.019950646 0.020257605 0.019488469 0.019319654 0.020632367 0.019198122 0.02084488 0.019879204 Palmitoleic acid 0.014468092 0.018946664 0.035545159 0.016087198 0.021475483 0.021701747 0.01735864 0.012390718 0.007459429 0.007673961 0.014920891 0.01071835 0.015458319 0.03157046 0.007755968 0.071276185 0.046167182 0.029840025 0.021754062 0.015252204 0.029761804 0.0223347 0.01649659 0.027155246 0.037791166 0.019714514 0.052425827 0.019643251 0.010606242 0.021190173 0.043451505 0.013105046 0.012846622 0.021496766 0.010591935 0.012221157 0.0317276 0.029916022 0.022172831 0.031112405 0.021078252 0.020005061 0.044844523 0.030388978 0.044772836 0.015368734 0.082261782 0.064339059 0.027221778 0.045147194 0.020998645 0.016627282 0.061938315 0.031593494 0.025389765 0.023921117 0.015743047 0.007095642 0.036717294 0.018958269 0.016343207 0.027271324 0.049647545 0.02244756 0.063210468 0.039899345 0.142073097 0.011311336 0.020436691 0.02326657 0.036056831 0.045292232 0.058139547 0.069704796 0.058515033 0.063573303 0.025860684 0.056595192 0.015741255 0.033708808 0.029123843 0.029274257 0.033376355 0.028623677 0.030283151 0.030626234 0.029131363 0.033104942 0.032186124 0.028942355 0.033794522 Unknown 6 0.035132751 0.03902394 0.025461536 0.035177959 0.051278076 0.029753796 0.021485761 0.047713337 0.020227565 0.029715652 0.022549645 0.033806311 0.028947962 0.00274129 0.02834088 0.020614179 0.024234051 0.025664793 0.030789776 0.027546815 0.044848177 0.026660743 0.019642791 0.017253621 0.027232063 0.026062379 0.027490947 0.031381717 0.026178346 0.011655082 0.024456339 0.018155477 0.025101335 0.016574617 0.018678469 0.021672485 0.018360244 0.018978006 0.017925225 0.026951974 0.018540354 0.051482411 0.035647959 0.025689453 0.038269085 0.02559018 0.038829736 0.035129631 0.028267809 0.039699492 0.029570341 0.03518536 0.034626014 0.019277701 0.025418895 0.018145448 0.013912359 0.043882609 0.022368106 0.029496443 0.032016107 0.022655906 0.033712767 0.027799253 0.030866793 0.039054063 0.044479358 0.010453959 0.033424383 0.021513128 0.014132311 0.030135652 0.013878768 0.030588587 0.035288516 0.024448687 0.019989371 0.023195331 0.012548388 0.028317903 0.030191565 0.028089787 0.028605091 0.03005825 0.030044074 0.029041111 0.028367878 0.030215676 0.028287599 0.030424685 0.030424685 Asparagine 0.035682717 0.039238844 0.025697885 0.035693652 0.051304308 0.029726463 0.021497418 0.047695866 0.02013617 0.029736172 0.022462177 0.03363652 0.029066987 0.002562582 0.028019641 0.020230989 0.02368585 0.025222308 0.030385727 0.027101341 0.044330621 0.026316609 0.01934745 0.016981365 0.02710803 0.025962933 0.027501399 0.031143705 0.026346165 0.011774251 0.024669433 0.018275099 0.0252116 0.016459238 0.018350527 0.021210313 0.017741291 0.018140697 0.017164067 0.027300303 0.018786555 0.051600804 0.035678363 0.025740297 0.038237731 0.025446426 0.038853446 0.035153148 0.028254631 0.03959865 0.029513549 0.03510809 0.03453782 0.019049275 0.025046151 0.017910747 0.013570176 0.043606665 0.022074344 0.029092284 0.031529123 0.02218445 0.033335306 0.02736205 0.030752742 0.038975749 0.044362079 0.010598965 0.033595556 0.021671981 0.014233108 0.030223767 0.014038654 0.030656004 0.035299983 0.024396513 0.019624265 0.022938626 0.011870659 0.02874031 0.03017631 0.028139438 0.028579397 0.029971791 0.029532642 0.028663059 0.028128576 0.030271037 0.028422431 0.030180877 0.029503985 Valine TOT 6.023281046 5.294521545 4.568716529 4.735498346 3.33487333 3.420284331 3.750199021 4.305338867 3.047873315 3.770035564 3.244175154 2.601886465 3.793435553 3.335447307 2.578368263 3.45589528 2.488399107 3.444838777 3.417100946 3.806161367 3.832166507 3.166457459 3.065921778 3.964608478 4.109484517 2.789764557 2.912088103 3.404442743 2.637569915 2.584111927 3.007933783 2.588406688 3.908586941 1.9784091 3.541688931 3.593345241 1.919458067 3.696646394 2.733902253 4.11245728 2.755325567 3.215741622 3.337166759 3.327226689 3.656568948 4.32430145 3.179641857 3.132038425 5.083507411 4.041179523 3.480150867 5.664397704 4.268770951 2.77247149 4.826997764 3.112782272 2.870892468 3.024008424 4.155335318 3.409540992 2.896328753 3.615285605 3.471770028 5.22284578 3.309258415 3.24273092 2.86693848 2.201259966 5.060633044 3.68790111 2.649996354 2.874398611 1.750046335 3.132149093 3.391825673 2.959553555 2.925643553 2.77092187 1.471204427 3.472223321 3.637433628 3.431235995 3.482227765 3.638339403 3.652077928 3.464219188 3.469263263 3.539880269 3.310521011 3.63780957 3.637465274 Glyceric acid 0.026216522 0.01935449 0.020347501 0.038141784 0.029686048 0.018214758 0.020321393 0.023434861 0.016947566 0.018232535 0.02179398 0.028566725 0.02736736 0.021376957 0.021202142 0.017971853 0.02747852 0.021056263 0.030781072 0.027843107 0.032296112 0.019338623 0.027348604 0.023480054 0.024606855 0.033218006 0.024130307 0.021105959 0.021432199 0.020633622 0.033505766 0.022435397 0.034260689 0.026222048 0.032833555 0.024027955 0.031173027 0.022345524 0.024090233 0.035470888 0.009473199 0.02751703 0.040809053 0.011448283 0.029081205 0.015855858 0.038211663 0.046078732 0.036505211 0.037618535 0.025220134 0.02792203 0.041580018 0.018225855 0.031428692 0.026865229 0.023959179 0.02237444 0.025157957 0.021786787 0.019498724 0.024455173 0.03738726 0.032399911 0.04288317 0.037131872 0.038874895 0.023522384 0.044700493 0.025892323 0.02693953 0.028023862 0.026954418 0.04243582 0.042034528 0.024679305 0.033612092 0.034407961 0.020427507 0.030317242 0.030121809 0.025461422 0.030996816 0.028394243 0.03044886 0.028868543 0.031419501 0.027912985 0.028500062 0.031761561 0.028447266 BABA 0.007099752 0.007004064 0.005844179 0.004875813 0.003578277 0.004991401 0.005123051 0.006450094 0.003964813 0.005603037 0.00477042 0.004464721 0.0057421 0.001192925 0.002945976 0.004875093 0.003571914 0.005459219 0.002973123 0.003502247 0.003905246 0.004653424 0.004133203 0.00354512 0.00660754 0.003134705 0.004286095 0.005701826 0.004181434 0.002883891 0.005193061 0.003743484 0.005427925 0.002678593 0.006554057 0.004368195 0.00405507 0.005494711 0.003832335 0.004239888 0.003994012 0.004702164 0.004399987 0.004031115 0.003750622 0.004487309 0.004376257 0.003753591 0.00478075 0.004158722 0.003866505 0.006583007 0.005481451 0.003792306 0.005514216 0.00467171 0.002888195 0.004917266 0.004112572 0.003712401 0.003500479 0.003573801 0.005464894 0.004735302 0.005284194 0.003779038 0.005479925 0.002162865 0.006643527 0.005471323 0.003005967 0.005378289 0.001338775 0.005773407 0.0050804 0.004079599 0.004892097 0.003927182 0.002631989 0.004306817 0.004223264 0.00407994 0.003873893 0.004495849 0.00449317 0.004330712 0.004924483 0.004609998 0.00426317 0.004745863 0.004821301 AABA / N-Methylalanine 0.444958791 0.291849827 0.446419648 0.330066918 0.247488617 0.319947093 0.291538744 0.362688209 0.141797075 0.266178529 0.197671541 0.156487669 0.312528291 0.240039204 0.10856577 0.267234436 0.17220492 0.313193111 0.229471411 0.294709552 0.156951873 0.226120476 0.18192043 0.262624893 0.31941596 0.150306671 0.245621738 0.257680505 0.145103098 0.112598039 0.244086971 0.148346657 0.278483975 0.14154928 0.241591411 0.244734843 0.182979385 0.366457792 0.262535383 0.273187187 0.292096421 0.168052929 0.337460464 0.180661191 0.19074207 0.286947517 0.370248815 0.194623445 0.255254438 0.215883797 0.230818794 0.398930113 0.175743146 0.211076288 0.442995752 0.231527986 0.129214529 0.291188536 0.580684862 0.238394395 0.405402719 0.196594881 0.13769161 0.423652043 0.316313078 0.249237485 0.28051218 0.092638193 0.343780959 0.216138001 0.237833952 0.4213923 0.064047633 0.318968141 0.275569432 0.375846109 0.12582891 0.284031788 0.216449905 0.261869371 0.278443902 0.269646486 0.257278886 0.278493439 0.279635411 0.2623221 0.26190026 0.278802246 0.273834262 0.277910057 0.278493451 Ornithine 0.070239574 0.131610456 0.069063563 0.067030568 0.150837469 0.088030236 0.064926177 0.117283812 0.092797744 0.103217306 0.040286564 0.092823292 0.123330271 0.046445899 0.083388455 0.088260738 0.058592786 0.082546248 0.050837702 0.058721489 0.086125813 0.058589829 0.055305444 0.065731522 0.095342381 0.071190542 0.078668749 0.080407188 0.065778505 0.05470656 0.078849412 0.058259016 0.079222583 0.041228042 0.09079914 0.075937783 0.056594683 0.055942194 0.059674488 0.119739747 0.036774846 0.061609464 0.088269873 0.093222858 0.100400228 0.104905001 0.141969095 0.104155391 0.094951066 0.129352544 0.093082382 0.065110299 0.065627756 0.070920137 0.099979974 0.054810306 0.053333376 0.121776684 0.060583415 0.109480775 0.081653123 0.070703753 0.112518295 0.070285164 0.079287467 0.10152714 0.110741043 0.048982158 0.097444432 0.07171531 0.073319446 0.118518669 0.042679034 0.061876748 0.091371403 0.065597481 0.059180586 0.090391852 0.037948768 0.080679424 0.084006895 0.079484858 0.08407799 0.083579754 0.079549503 0.083533142 0.084219185 0.080085185 0.080151112 0.080884488 0.083903249 Lysine 0.051109173 0.036730054 0.032747371 0.046055395 0.055057308 0.042808143 0.036188129 0.072670589 0.018647725 0.075634718 0.028886382 0.035227338 0.04593938 0.014381049 0.028207231 0.039840678 0.022814021 0.045060892 0.030267583 0.039648876 0.042108975 0.03357682 0.022751941 0.02397415 0.049977358 0.025876992 0.027473299 0.046535129 0.032300555 0.026379006 0.039585186 0.028395663 0.041557162 0.026163822 0.040131042 0.04585399 0.017501311 0.021195726 0.026152873 0.03742155 0.02002056 0.037912728 0.041197057 0.039836913 0.044608182 0.042243293 0.049499055 0.032525162 0.063141092 0.056410018 0.040670196 0.010104358 0.03529326 0.022736223 0.044845754 0.017264562 0.007269394 0.046926003 0.030004818 0.044998916 0.041671283 0.032348813 0.046079251 0.035960487 0.033681868 0.035288234 0.042557244 0.020006026 0.04591288 0.039146928 0.028620565 0.046609439 0.018415585 0.030915428 0.03973159 0.027656854 0.01372869 0.036216392 0.015970178 0.038445617 0.038518693 0.036441466 0.0388711 0.0386081 0.037123408 0.038379236 0.037773985 0.036487743 0.036964911 0.037123408 0.038558468 Pyruvic acid 0.861134211 1.938787238 0.622350182 2.117900707 1.791956414 0.824455405 0.534485138 0.638605022 0.714601069 0.408716068 0.333933287 0.843704741 0.508989278 1.532861991 1.442665865 0.609928048 2.937849816 0.655446746 2.753469685 0.538590838 2.095774015 0.578498896 0.291078549 0.561688188 0.595386144 1.349690112 0.72656707 0.567860653 0.497102342 0.355823494 1.633279021 0.549266958 1.649708738 0.332403104 1.596511514 0.325773917 2.181140625 0.430029486 0.388608515 1.268038639 1.020496042 1.629159521 1.80946216 0.816795403 1.460591299 1.103087827 1.530143584 1.177438795 1.508393651 1.642134098 0.770256404 1.239964347 1.516042316 0.877535749 2.736448434 0.255533295 0.654318944 0.739164015 1.337784608 0.811192985 0.994955959 0.990564672 2.216449923 0.99686493 1.845505259 2.157918649 1.401149952 0.642169104 2.023589641 0.766997044 0.649040938 0.778467462 0.57702672 1.46698514 1.930899175 0.790224842 0.590185007 1.301785678 0.273442705 1.289837896 1.214323932 1.154707092 1.342239644 1.228548125 1.290231808 1.254268206 1.280586193 1.230926569 1.140202894 1.289534546 1.289511911 Phenylalanine TOT 0.591136195 0.647539879 0.439703453 0.498770563 0.473851988 0.411449296 0.35165199 0.647156423 0.317446922 0.402577877 0.402187852 0.431709591 0.470749526 0.419525185 0.4238604 0.365770762 0.433486356 0.400059898 0.450022639 0.44634763 0.600970168 0.415416895 0.341502315 0.355823102 0.452225813 0.406317075 0.436250578 0.461998769 0.326564313 0.230307517 0.357022838 0.340992008 0.488509625 0.210633351 0.539752817 0.381601246 0.310196901 0.379785781 0.317323091 0.535343936 0.345067477 0.466642702 0.531336663 0.374177585 0.558969305 0.426154216 0.505155838 0.465220441 0.519240034 0.455032691 0.442374346 0.412356581 0.480146436 0.222592926 0.539114487 0.395126041 0.283493483 0.410201561 0.424618583 0.388597234 0.324200535 0.467006832 0.636002789 0.38843803 0.551679908 0.475498608 0.525127748 0.208375486 0.603820438 0.365035712 0.286301207 0.292659983 0.277100479 0.551844237 0.440823957 0.30948706 0.376943345 0.340327282 0.134131415 0.443404355 0.445082657 0.411864243 0.4287792 0.444966827 0.446347612 0.427755051 0.433638504 0.443471098 0.403128432 0.446989167 0.444966835 Proline 4.655611592 2.528700158 1.429715407 3.083866603 1.997298505 2.585834316 1.731317561 3.055315606 3.63544227 2.861779969 1.597927732 1.623512098 4.518360039 1.664109553 1.682810735 3.401258639 1.467951721 3.196679136 1.580004279 1.272828471 3.33124248 2.715917211 1.115176284 1.104699265 4.029462632 1.961824829 2.910449678 3.118092306 2.338699413 0.557262594 1.737938101 1.571321463 2.215265354 1.404465655 1.52031181 2.574522907 1.240779032 2.42885931 1.787829943 2.543193892 1.496334031 2.827563319 2.279763861 1.201917587 2.057445186 2.854550342 2.841779112 1.673229551 3.321053605 2.531922597 1.606981697 5.049152597 5.115144672 1.42003354 1.948667608 1.223123964 1.057563449 2.227488264 2.603600054 2.33291164 1.74759955 2.478314871 1.853289737 2.41698606 2.283292245 2.09005122 1.670701246 0.452195759 2.170628614 2.034914287 1.252272956 2.395649743 0.941634201 2.104171271 3.053828819 1.20609452 1.489698826 1.374749643 1.155029922 2.109199307 2.436520391 2.072081464 2.102190281 2.427211223 2.502595905 2.237470312 2.103039523 2.403334264 2.141440093 2.425507265 2.437123536 Glutamic acid TOT 0.288135842 0.310282801 0.173385083 0.487316331 0.493996675 0.145067649 0.146847127 0.152347983 0.163059012 0.09614382 0.060314273 0.227484369 0.136830567 0.297109784 0.288945672 0.114709745 0.534078859 0.132043923 0.569311934 0.072773615 1.086772917 0.11184906 0.069100935 0.083798028 0.404396612 0.264838054 0.137639698 0.117245527 0.112771379 0.054140923 0.490537044 0.101911896 0.346214351 0.0655735 0.323270188 0.176563623 0.153053233 0.132422258 0.047144651 0.345658515 0.137729608 0.302680893 0.406387066 0.199960224 0.306032746 0.312967749 0.370570464 0.250494275 0.605978876 0.982633036 0.231115843 0.325625941 0.385177292 0.057128435 0.29127288 0.19413813 0.108589742 0.224006887 0.296134389 0.242151561 0.154935636 0.163579666 0.664978679 0.117653664 0.278324294 0.326822523 0.864027469 0.092843581 0.399880621 0.1787726 0.098375892 0.129445368 0.073239703 0.212836166 0.334860186 0.084042251 0.138921445 0.268000346 0.01903398 0.270946058 0.268569033 0.243184875 0.259610658 0.270933411 0.259382457 0.255127406 0.258757343 0.271589629 0.237303857 0.270772975 0.266577517 Isoleucine TOT 1.692866869 1.251618608 1.205165168 1.268393767 0.757758985 0.857293339 0.948167561 0.978732751 1.048689733 1.025465833 0.784244576 0.779696963 1.090466615 0.812885171 0.599848957 0.818672364 0.680485266 0.7607233 0.837425133 0.72721106 1.019437255 0.845541507 0.796783422 0.991234181 1.097917144 0.784073984 0.944074226 0.939255965 0.739210778 0.631456786 0.869285332 0.857149233 1.242667416 0.60040341 1.237616244 0.952191278 0.502544654 1.069188689 0.784275024 0.985945299 0.76083531 1.162492007 0.881532864 0.697592983 0.875915473 1.126088239 0.677588779 0.693757525 1.769283807 1.042368076 0.716778022 1.710974313 0.879494822 0.570689055 1.188085146 0.822315663 0.646122088 0.820555229 1.077268496 1.03513602 0.720626518 1.004715752 0.961018227 1.019894123 1.00835695 0.8511136 0.934131861 0.568770592 1.297429935 0.891058389 0.698236469 0.6411866 0.462644087 0.861562381 0.866308264 0.853943719 0.671643631 0.661310936 0.391582915 0.892123386 1.005147569 0.892123391 0.897915789 0.942778485 0.956124301 0.908464307 0.913282611 0.956714262 0.891440448 0.93990395 0.956684876 Glycerol-1-phosphate 0.004754604 0.014678288 0.006135057 0.009366923 0.014828687 0.005842814 0.002885319 0.006172068 0.006335612 0.005240398 0.006884356 0.011721924 0.008683732 0.001740029 0.009358503 0.006574706 0.011800373 0.005416316 0.01290033 0.004801398 0.028379013 0.007785327 0.005942359 0.006145782 0.006409778 0.007895959 0.00521521 0.006831841 0.005156557 0.003409408 0.010455065 0.005618205 0.006895404 0.006413293 0.015259681 0.005917973 0.007737063 0.004626303 0.00842479 0.011627578 0.004477498 0.009100142 0.013925433 0.006229743 0.015050836 0.004391746 0.015088766 0.008600816 0.009872942 0.017224013 0.006985391 0.005397746 0.006103913 0.006839389 0.006542603 0.004716907 0.003343797 0.007971447 0.004789871 0.007869219 0.005174048 0.008225526 0.012481495 0.006206441 0.007773214 0.009486722 0.011955208 0.003328222 0.007277814 0.004244187 0.004248827 0.005614912 0.005285881 0.006980701 0.007871445 0.005844117 0.00712474 0.008302492 0.004819781 0.007320938 0.006499226 0.006483093 0.007954953 0.006554896 0.00719285 0.006554938 0.007626758 0.007678621 0.006340354 0.006791583 0.007557564 Oleic acid 0.014672596 0.030499521 0.037529471 0.022147789 0.021169554 0.027490402 0.018219746 0.0210698 0.01167782 0.013727116 0.01888077 0.01379315 0.03162647 0.026101503 0.008287491 0.048752594 0.044993757 0.046611627 0.024800285 0.022925017 0.032098274 0.021796879 0.016939684 0.022502542 0.033147799 0.021557548 0.041177358 0.019956711 0.010853561 0.018696246 0.033482439 0.01486143 0.010883688 0.017443668 0.016549265 0.01721253 0.023956067 0.032872923 0.025370795 0.034647552 0.020107287 0.016791104 0.044471478 0.026704898 0.044119536 0.018919607 0.053417811 0.068252606 0.03673165 0.034481024 0.026744397 0.015395055 0.05149836 0.034684841 0.031184717 0.020570679 0.007702425 0.010030694 0.030519584 0.029981971 0.017413014 0.018442125 0.062232602 0.028290064 0.05135114 0.043082049 0.089248342 0.013757035 0.020429015 0.014297018 0.029446977 0.041574829 0.038415575 0.051925795 0.048579526 0.036401524 0.022589256 0.049087511 0.029214544 0.031354168 0.024231248 0.027265917 0.03428921 0.028290754 0.031741026 0.025375681 0.031354167 0.026879496 0.026255053 0.02946024 0.030885599 Cholesterol 2.581870381 3.67830719 3.041512101 3.921848939 6.594460879 3.436046538 2.641288148 4.112020422 3.133328051 4.097333198 4.264207392 3.89549402 3.560315076 0.339644046 3.406109213 2.914785422 2.946622611 3.160804213 2.257900508 3.31304121 3.709867288 3.44138022 3.712370774 2.511131908 3.754033521 2.849019752 3.044335791 3.49924985 3.450004596 2.11266951 4.535872098 2.345249757 2.522800697 4.17813982 4.534900441 4.436231353 2.40796753 1.487344174 4.793126383 3.271169767 2.362018962 3.760026391 5.161097513 3.370676378 4.835878659 2.397012333 5.857895589 4.177123688 4.027522266 3.67149679 4.355042233 3.337450568 3.085313476 2.020287387 2.40727504 3.474633065 2.279097661 4.084403396 2.440938074 3.354589774 3.172738875 3.023417322 4.361651882 3.218821754 3.493643133 4.595017635 5.649026349 0.857331618 3.516025881 3.292994545 2.189715026 4.811542142 3.05756738 4.441203076 4.26649522 3.109711512 4.276323432 4.66562115 3.483447678 3.602174208 3.168637909 3.168324116 3.602112106 3.167676351 3.601911429 3.16832745 3.261378777 3.307952693 3.342628087 3.602115455 3.601519223 Unknown 1 0.008606132 0.032041233 0.009651351 0.03509557 0.02589227 0.01082218 0.005778059 0.00911965 0.011873414 0.007099433 0.004975857 0.021658187 0.010922168 0.021269858 0.030055231 0.006849891 0.02373671 0.007359464 0.030457595 0.005555158 0.035320748 0.007671864 0.006398523 0.008688816 0.01046475 0.037336112 0.01120685 0.009393706 0.008892209 0.006300182 0.026078088 0.013338584 0.034706214 0.007456512 0.02997394 0.008714333 0.02094047 0.008718311 0.006160341 0.022048723 0.012166631 0.02657825 0.035296422 0.009963202 0.022203842 0.013005009 0.031861083 0.027592403 0.036045213 0.020460731 0.01079909 0.020981664 0.032388398 0.007608747 0.026055219 0.013689026 0.00607826 0.008329305 0.025269704 0.010499757 0.007289054 0.010518209 0.034421817 0.011756052 0.03003256 0.034319529 0.036471145 0.006383732 0.028945917 0.013204435 0.01012797 0.012946486 0.009642713 0.039132525 0.039951111 0.010893494 0.023603341 0.030956204 0.005907741 0.019142606 0.019550678 0.017912105 0.017352262 0.019355657 0.017960653 0.019526505 0.018643102 0.018634556 0.018925633 0.018852112 0.020018988 Methionine 0.170390679 0.153604947 0.112194105 0.150807461 0.099839503 0.094047533 0.070146695 0.135843581 0.076786771 0.107168693 0.116177245 0.098769554 0.161245385 0.051155954 0.098950127 0.078135219 0.05275604 0.081980395 0.087619487 0.062784678 0.113935648 0.0887273 0.059891835 0.064877739 0.104761516 0.081018956 0.115090561 0.108783723 0.077960638 0.054773185 0.078121416 0.064619992 0.105040085 0.053375375 0.115425473 0.099919669 0.06336212 0.058332592 0.081038106 0.112094025 0.054351994 0.128466837 0.09806996 0.051839682 0.102402301 0.067757312 0.113460838 0.083002959 0.079370516 0.085289676 0.0933279 0.117515839 0.085043816 0.04437762 0.098299809 0.094111728 0.031195574 0.13312789 0.117253841 0.119565173 0.054851213 0.083024695 0.10438172 0.092730346 0.094176141 0.13183337 0.104801048 0.032279093 0.123475914 0.071657104 0.05954728 0.077358706 0.036891408 0.075871312 0.086150537 0.073348052 0.04664126 0.075612438 0.049441333 0.09956022 0.10395371 0.083682227 0.089968259 0.104269372 0.104594659 0.090272267 0.087807478 0.104649727 0.08984771 0.104666825 0.104749791 Glycolic acid 0.012056645 0.011096631 0.007265086 0.007833521 0.01009701 0.008463176 0.008989488 0.009124026 0.011859506 0.007001474 0.006996973 0.008107588 0.010019787 0.010735762 0.007663786 0.013500837 0.011591214 0.011589705 0.012898957 0.008059614 0.009403075 0.008390085 0.010847592 0.008625403 0.010424589 0.008255121 0.008529867 0.007633324 0.007202933 0.008892806 0.01335586 0.008112542 0.008835511 0.010807291 0.00833607 0.010746573 0.007970489 0.009326348 0.009693916 0.015142875 0.009283286 0.014258222 0.015908743 0.008937721 0.010127762 0.013370886 0.013911314 0.01155067 0.015072887 0.013436864 0.013450322 0.016757242 0.013096219 0.012588402 0.010530677 0.016081358 0.012533896 0.011348668 0.010730167 0.010690179 0.011582692 0.011719113 0.015439966 0.012959818 0.013223657 0.015086536 0.011517195 0.00998889 0.013190754 0.012420279 0.010340194 0.01179307 0.010985292 0.012789688 0.021710767 0.011205673 0.009569261 0.011228654 0.010427176 0.010915691 0.011095134 0.01049805 0.013640899 0.009047296 0.011381339 0.010999358 0.011585798 0.011162258 0.010882671 0.010546469 0.012276548 2-ketoglutaric acid 0.006780515 0.010086142 0.006550697 0.008396471 0.018704913 0.008058555 0.007831978 0.012829157 0.008798917 0.008137092 0.005844876 0.012943964 0.011611873 0.009592674 0.005437697 0.008062503 0.009194852 0.00833616 0.014684152 0.008007657 0.035018826 0.008940603 0.00692785 0.007557944 0.022682941 0.013321099 0.011832806 0.010346034 0.006677785 0.006270163 0.0377171 0.006804658 0.01510176 0.006594643 0.010702864 0.009030669 0.011053813 0.009475838 0.006660728 0.013461429 0.005629437 0.012046499 0.02353109 0.009483547 0.014638762 0.0202152 0.020615737 0.014947871 0.033781918 0.070431425 0.013481489 0.017810265 0.017139806 0.007024524 0.017203345 0.005640201 0.011799739 0.009271177 0.011559176 0.011269757 0.011097144 0.00961744 0.037274854 0.00950399 0.016670595 0.017878169 0.081346237 0.010365242 0.026758559 0.01076198 0.007780877 0.010390711 0.005708251 0.013675498 0.016604208 0.007360706 0.008734572 0.014273044 0.002151152 0.015235068 0.014381722 0.014302285 0.014333017 0.014470529 0.015405289 0.013969984 0.014112392 0.014769047 0.014153293 0.015047017 0.014962204 Alanine 3.078908767 2.561863973 1.882576715 2.112724592 2.857495615 1.763205158 1.270795599 1.94298286 2.017079735 1.949725046 1.368839732 2.358792578 2.893884724 2.363324808 2.487015287 1.158312673 1.858333922 1.450779436 2.843082518 1.526627757 2.612036193 1.147661082 0.875690002 0.972575509 2.632941035 2.08590169 3.719392725 1.142619951 2.097162389 0.683627751 3.312586359 1.417423175 2.975154458 1.363619367 3.124299621 2.254271539 1.765163672 1.860733062 1.644461173 2.927913371 2.437652567 3.25805658 2.916357877 1.352112598 2.003696113 2.417982338 3.26158405 1.727411798 3.275804624 3.508009541 1.653826498 3.978854734 1.96245623 1.188283076 2.511200536 2.151728533 1.312144747 2.555786656 2.190224328 2.025929925 1.037814288 3.030125567 3.415662001 1.71605245 2.34429648 2.766577467 3.530129299 1.061132941 2.554298766 2.257118075 1.883490091 2.175323859 0.93354872 1.79999438 2.541479194 1.702116853 1.644973919 1.928250383 1.270057616 2.154745842 2.456545645 2.278592034 2.456548646 2.299850435 2.455937842 2.408806431 2.235074417 2.333982378 2.155379294 2.155379294 2.456656769 2-ketoisovaleric acid 0.007194058 0.009569739 0.007593465 0.005117007 0.00507738 0.004473397 0.005495799 0.005888766 0.005986433 0.005577915 0.004067128 0.004439461 0.007847308 0.003925782 0.003694199 0.006771983 0.005409835 0.006364376 0.006261709 0.007956512 0.004853237 0.00662635 0.006391639 0.006255745 0.009655754 0.005868957 0.006506872 0.006583719 0.005611545 0.003996072 0.006862592 0.005241915 0.005055264 0.004493644 0.006159485 0.005623785 0.007687107 0.006374838 0.004940249 0.006329181 0.006141141 0.005432834 0.010122733 0.004375361 0.004562208 0.00715737 0.008199106 0.007582363 0.006087449 0.007636368 0.006053051 0.007535486 0.006839155 0.007072015 0.010373718 0.004488851 0.006362846 0.004466825 0.006168697 0.005636322 0.007212538 0.006451296 0.009990655 0.010368563 0.007920013 0.00646981 0.007604062 0.00425364 0.009078373 0.007100781 0.00631759 0.006028533 0.002422219 0.007135184 0.005699971 0.005403658 0.006080986 0.005391218 0.004587391 0.006091219 0.007880834 0.005871172 0.006778298 0.006187679 0.006674988 0.006498997 0.007102238 0.006886495 0.006364501 0.00667017 0.006620501 Fumaric acid 0.01064865 0.015522807 0.007457386 0.017221126 0.020098229 0.009611601 0.005651624 0.011484514 0.009354876 0.009124072 0.00744673 0.017925505 0.015476656 0.014256887 0.011645316 0.011072046 0.012804946 0.011388886 0.01257904 0.010811795 0.019490903 0.010595552 0.008093863 0.010501151 0.013780378 0.017825397 0.010710209 0.009830412 0.007711342 0.005419556 0.014863598 0.006706378 0.0156243 0.008287269 0.014326703 0.005767397 0.011714425 0.013219215 0.008453539 0.019314529 0.00865021 0.023178608 0.030143733 0.008827758 0.018339098 0.012676815 0.022818398 0.016978276 0.024118103 0.020224762 0.01451139 0.020348129 0.024522879 0.011313244 0.016072297 0.008161619 0.013685397 0.013495954 0.017151072 0.014271878 0.015404584 0.014842155 0.029243977 0.013580626 0.018553794 0.021636282 0.02999402 0.008166798 0.020719759 0.015332128 0.012369634 0.016043878 0.011399758 0.016163593 0.021832692 0.012701807 0.012434608 0.020197008 0.006677087 0.016095254 0.014945063 0.013904613 0.015961033 0.014888598 0.017236443 0.014243578 0.014560797 0.01519422 0.013293279 0.013947116 0.014964446 Unknown 23 0.040412488 0.53582145 0.00758013 0.736357718 0.425377418 0.024412205 0.004375278 0.032604507 0.014317719 0.015589625 0.009990877 0.11512741 0.017660037 0.313915014 0.455432017 0.045907663 1.31258861 0.068914187 0.755463097 0.025967012 0.855255698 0.037537835 0.015651711 0.030650504 0.036079888 0.171113726 0.045045787 0.045816866 0.05044006 0.029188777 0.28310701 0.060482218 0.614905899 0.032953255 0.437903323 0.037274681 0.390187206 0.021642998 0.035086015 0.127058581 0.030103274 0.362843587 0.244078487 0.06428848 0.300654856 0.037869905 0.244605915 0.181390496 0.310442034 0.201881245 0.054746045 0.06020199 0.512727742 0.040124593 0.5207613 0.004250154 0.027676896 0.083397039 0.14218658 0.064466116 0.06282857 0.064322062 0.385107525 0.061177942 0.214463174 0.377764093 0.228460737 0.02312795 0.357187062 0.105106103 0.051355094 0.079784952 0.072977241 0.315646046 0.511859149 0.095985645 0.083735586 0.343640859 0.015693816 0.162020617 0.160581233 0.147143009 0.186156639 0.158007191 0.15549536 0.158122044 0.162323517 0.155337842 0.149758361 0.160551875 0.162020628 AAiBA 0.154945991 0.119890454 0.127752882 0.100239643 0.083858302 0.095596615 0.099683169 0.156626068 0.181681929 0.111572069 0.136317795 0.120858439 0.121953044 0.059317666 0.137568402 0.129742418 0.078955883 0.115671054 0.079691563 0.126804646 0.069944881 0.147486802 0.132445293 0.128970691 0.105876687 0.1075363 0.15049977 0.14722311 0.129093266 0.107955078 0.092970675 0.114515517 0.113012163 0.107143931 0.095220262 0.120805686 0.087638928 0.102322232 0.128537721 0.086356642 0.118786794 0.073978113 0.107806506 0.072424586 0.083079496 0.091621937 0.108488878 0.116059732 0.11370718 0.093758972 0.125696498 0.139930204 0.110149496 0.103534528 0.095696602 0.131592995 0.126270734 0.105725036 0.102788711 0.13220023 0.121318526 0.119804435 0.093365737 0.113691983 0.109678293 0.130501696 0.118539265 0.074993008 0.115419622 0.125030518 0.086343561 0.076668657 0.101761574 0.121318053 0.106207731 0.111186105 0.136553292 0.111794575 0.106547857 0.118791945 0.102421731 0.113308466 0.110775164 0.11305256 0.119315551 0.115870313 0.107416186 0.114381956 0.109807945 0.110695072 0.123117417 Alpha-tocopherol (most active form of Vitamin E) 0.113333586 0.17052636 0.117645912 0.159943303 0.354812487 0.140127649 0.083534542 0.181087358 0.135006313 0.083393998 0.191263876 0.184559185 0.128276558 0.129073683 0.137981076 0.118214189 0.142217401 0.16574571 0.137003638 0.162716402 0.219164902 0.158859726 0.128578161 0.118333233 0.134635558 0.117404115 0.136958799 0.156902 0.135917476 0.094134342 0.193853666 0.106085258 0.148195959 0.163301823 0.228250995 0.17012357 0.168456023 0.1489492 0.178417053 0.202514966 0.118908524 0.183219164 0.236551286 0.113425148 0.221687262 0.096238137 0.322448744 0.190035978 0.232703837 0.165857171 0.221359503 0.157621523 0.141903905 0.120087488 0.121221224 0.166080753 0.144848854 0.229127556 0.109683206 0.131547787 0.167217232 0.114576221 0.204568808 0.166919962 0.178110868 0.2521294 0.26543095 0.045086946 0.179333123 0.159906545 0.076142166 0.195279951 0.1525156 0.229465322 0.1845072 0.145044718 0.2133878 0.229334476 0.149306645 0.189904594 0.152207227 0.171570522 0.185309588 0.170618157 0.189904593 0.168238537 0.17723622 0.183602687 0.174103993 0.180308309 0.190438141 Oxalic acid 5.222532833 4.084608802 4.347983458 3.497425619 2.915927867 3.329926089 3.401909385 5.416183513 6.185529279 3.860407093 4.675038359 4.169172719 4.233472942 2.033314941 4.642610555 4.408048669 2.683699085 3.927664158 2.643519305 4.32367295 2.354573567 4.946777814 4.537749511 4.400976377 3.626406661 3.622417603 5.069351017 5.036788146 4.444805562 3.695619539 3.165443146 3.965352191 3.920533836 3.791158597 3.38556535 4.303235124 3.156823868 3.656235789 4.581872868 3.029111715 3.961574269 2.608210933 3.747747011 2.51605552 2.88926133 3.139100544 3.753451672 4.027942251 3.997115677 3.194043822 4.302753952 4.827081212 3.798259049 3.60225109 3.323441865 4.488810679 4.302911177 3.603956868 3.46071079 4.528029727 4.075150565 4.084560004 3.162712934 3.820310899 3.737539415 4.467745668 4.022225284 2.558022502 3.936579085 4.330101457 2.915731089 2.732009046 3.563742767 4.165508068 3.652320318 3.907976185 4.749545308 3.887482491 3.803246647 4.012063205 3.54173006 3.872010091 3.858831228 3.887548504 4.065492772 3.950597998 3.630750657 3.948066969 3.85829022 3.858131343 4.422479676 Serine TOT 1.052442734 1.240876878 0.788442732 1.457907861 0.868268327 0.788974796 0.727172307 1.312403785 0.796717259 0.76112176 0.633786706 0.697698007 0.681785262 0.699245194 1.1039411 0.815283039 0.732995175 0.808825679 0.906736146 0.623316291 0.898593015 0.775262589 0.609218478 0.449470806 0.46276483 0.969859166 1.046634951 0.836804814 0.589270224 0.460257578 0.586225366 0.525513203 0.737288099 0.551499655 0.761982255 0.568525004 0.536693719 0.568311578 0.34454331 1.012845678 0.505004375 1.105000373 1.098562017 0.487845717 0.968139444 0.836166967 1.109884412 0.989189933 0.879177151 0.815627329 1.184711802 1.314164474 1.035131338 0.714086497 0.873740118 0.672499651 0.526407442 1.053268637 1.338306275 0.682147787 0.886057381 0.551714252 0.793291054 0.779804761 1.361630199 1.08901475 0.946275422 0.312860605 1.095099489 0.806802858 0.62704016 0.944654222 0.533847021 1.006891348 1.087382502 0.75227413 0.665077869 0.911545735 0.479739497 0.834787071 0.869197052 0.834207146 0.86784429 0.869242552 0.834849907 0.85272231 0.834899223 0.869309256 0.833951298 0.868855401 0.868471633 2-ketobutyric acid 0.006077255 0.004828069 0.006577308 0.005156649 0.003558593 0.004040598 0.007737569 0.005552267 0.002232906 0.002979135 0.003682593 0.002651626 0.002803726 0.003917617 0.002077675 0.00599944 0.009071142 0.008114542 0.005201175 0.006109212 0.003420367 0.004596668 0.002790421 0.004185151 0.006297903 0.003176045 0.003990437 0.004010459 0.002770712 0.005060979 0.004727989 0.003675351 0.003823362 0.003758133 0.003713981 0.005393872 0.009339526 0.007218719 0.006731181 0.003238398 0.004357669 0.004646281 0.007841326 0.002052718 0.006790747 0.005016755 0.008905289 0.005349427 0.005466156 0.005713575 0.004869107 0.010394117 0.004912463 0.010695091 0.018308524 0.006477948 0.006005635 0.006262153 0.006469892 0.007578178 0.013690519 0.004151445 0.008306625 0.011056676 0.010376514 0.007354513 0.007303391 0.002975922 0.01107788 0.004366306 0.005311947 0.011566259 0.001915763 0.007965622 0.009924616 0.007097102 0.002302851 0.006151399 0.00607965 0.006117893 0.006053993 0.005293704 0.006727577 0.005865672 0.005592889 0.006260154 0.005844823 0.005663233 0.005460555 0.006320823 0.006236418 Monopalmitin 0.01293725 0.012559741 0.011525721 0.013878375 0.01919584 0.014470034 0.005492015 0.013978029 0.009729265 0.012041463 0.012601735 0.011952811 0.011847287 0.007836207 0.010890484 0.009814826 0.009815418 0.008938255 0.007990842 0.010029045 0.013413352 0.010930578 0.010565037 0.010421172 0.01381374 0.01033056 0.010275206 0.011047033 0.01025282 0.006657526 0.013651833 0.007353192 0.011253977 0.013428802 0.014962214 0.013016856 0.009133012 0.010234296 0.012197271 0.012901093 0.009208148 0.013373201 0.016252837 0.009526417 0.016693209 0.009959017 0.014566898 0.013779252 0.016440328 0.013181335 0.012072661 0.017473882 0.017036977 0.007327322 0.010339967 0.007636667 0.007888383 0.010435276 0.011945076 0.011987338 0.010688968 0.010003164 0.014476559 0.011376408 0.011542942 0.012626877 0.020095924 0.005075144 0.010580341 0.012782161 0.010275595 0.01087632 0.012157166 0.01298843 0.012706867 0.011673876 0.010488086 0.014440124 0.009078527 0.012214837 0.010973075 0.010649898 0.012265898 0.011363323 0.01170319 0.010650382 0.01052951 0.012648454 0.010255119 0.011114089 0.01214551 Erythritol 0.009785722 0.007156154 0.006729521 0.008106276 0.00974172 0.008566889 0.007030421 0.008796169 0.010834711 0.00919324 0.005078061 0.007892141 0.007900283 0.006440856 0.007838989 0.007625901 0.006077003 0.078415234 0.009095552 0.006303468 0.010333938 0.007531574 0.008050806 0.007396382 0.014423058 0.009266591 0.009002022 0.00706388 0.007862622 0.00772346 0.007876902 0.005920828 0.009257248 0.007318689 0.007116528 0.008690465 0.006266439 0.008706248 0.015610359 0.010648943 0.006866665 0.00580634 0.013792444 0.005143028 0.006448759 0.007194795 0.012871464 0.006383702 0.010175915 0.011727805 0.007566115 0.009255523 0.009035916 0.005019804 0.00614225 0.009431148 0.006422593 0.007562685 0.007152428 0.008645072 0.008016159 0.011202902 0.013379318 0.007735901 0.007585104 0.01055581 0.012198763 0.009030198 0.009014145 0.012945528 0.01077793 0.007261923 0.008890885 0.00651083 0.006771168 0.007632206 0.009406501 0.010054597 0.005851215 0.008311334 0.009769716 0.008841462 0.011229356 0.008967337 0.009289879 0.009438774 0.010229974 0.009322715 0.008967337 0.009463148 0.010453041 Tyrosine 0.952732287 0.590454436 0.468408368 0.409304335 0.676092114 0.614430446 0.40201239 0.964659366 0.378295486 0.724095495 0.612462462 0.575587027 0.941894355 0.236784538 0.469591864 0.481665227 0.349221657 0.403611858 0.597676378 0.589797851 0.677487023 0.491954599 0.389489268 0.416924381 0.841799327 0.373359611 0.516806144 0.593266453 0.464663158 0.312351397 0.551047597 0.42785616 0.495069447 0.246265959 0.610365926 0.849253868 0.256073506 0.503811304 0.384593143 0.615727929 0.499809105 0.56677832 0.48894288 0.726864927 0.567191023 0.689790557 0.614645943 0.428658414 0.73353717 0.772138522 0.554510363 0.292275997 0.607039451 0.233809074 0.442792718 0.24220664 0.111229023 0.633344239 0.394965137 0.631756856 0.36339279 0.685736993 0.8669263 0.552672697 0.695075073 0.515279148 0.700622804 0.142136956 0.65355178 0.455152639 0.295177365 0.337438671 0.316176209 0.441484714 0.446534872 0.350074354 0.251647412 0.29841227 0.194813016 0.603915042 0.561860152 0.509614952 0.56804906 0.603030479 0.597903139 0.532404027 0.53160682 0.568742933 0.483343052 0.603695715 0.603030465 Threonine TOT 0.576018122 0.61820227 0.363966563 0.933010124 0.419530239 0.470729982 0.300435927 0.456143137 0.376226923 0.435087797 0.401263446 0.35463929 0.516515946 0.324077548 0.465070318 0.359523694 0.385461491 0.276430582 0.358689966 0.281077789 0.560839193 0.357351586 0.22904956 0.264518551 0.36202875 0.343545549 0.419213019 0.361976707 0.438091524 0.213909177 0.281530616 0.209166405 0.394609308 0.212319479 0.357123502 0.345103935 0.183458912 0.226989745 0.318630948 0.413013435 0.256870952 0.782806568 0.557846781 0.244846621 0.366196959 0.284166244 0.501224036 0.395874364 0.401012218 0.320431816 0.384974386 0.731069624 0.373036663 0.397695916 0.3638727 0.336264402 0.243678503 0.621422547 0.695011623 0.514239357 0.373268784 0.349466721 0.457980039 0.425591881 0.443475667 0.462040995 0.362532151 0.146663038 0.368843258 0.256767132 0.224605618 0.491240801 0.220993154 0.224341561 0.443792494 0.401123631 0.176489491 0.351116025 0.257435336 0.395530005 0.439609964 0.35758713 0.394916363 0.422131327 0.429163103 0.419817314 0.404153824 0.412463669 0.372583147 0.408718514 0.429043994 Phosphoric acid 2.332394048 3.477832983 1.334162221 3.968128177 3.192144306 1.257030576 1.180392981 1.854150955 1.80801897 1.916328519 2.165086915 2.858048022 1.642771328 1.602904493 2.782115355 2.064216208 3.989832935 1.767209959 3.552936969 1.605729007 5.427667784 1.898583254 1.647864158 1.915777725 1.731231915 2.267489797 1.914184502 1.783701229 1.458017955 1.589580473 2.30318448 1.816440529 2.381568997 1.555744195 2.527328786 1.447906357 2.460476148 1.498302509 1.993912251 2.327734151 1.340666954 3.760759909 3.783309762 1.550353082 2.203809554 1.597249443 3.496911255 2.911059738 3.269630577 2.990007076 2.363365658 2.189935858 3.095037131 1.822067543 2.680841761 1.949374634 1.300886621 2.54511491 3.049235518 1.66349827 2.266975283 2.290011168 3.475412601 2.400936504 2.98420451 3.14579488 2.727163041 0.881416688 2.635350347 1.836526936 1.668301178 1.745470562 2.191981488 2.842129234 2.783229947 2.014257976 1.757022867 3.019661985 1.901195896 2.445574095 2.291055672 2.175273922 2.455000671 2.231526956 2.396417878 2.308948219 2.3786607 2.30145098 2.213173926 2.234614039 2.445119881 Unknown 12 0.029837764 0.027777205 0.014218716 0.028445238 0.025392548 0.022432707 0.020253982 0.018275309 0.024091234 0.015963978 0.018809235 0.020178186 0.020801754 0.025051028 0.020486123 0.022103097 0.02564861 0.020586718 0.023815864 0.022006883 0.024966103 0.022358187 0.020067791 0.023153309 0.019195928 0.019764482 0.019363448 0.019407413 0.016903042 0.017528419 0.02023289 0.021102236 0.022573243 0.020160849 0.023160856 0.023321056 0.023225791 0.023641277 0.023004488 0.02756168 0.019455765 0.026560636 0.031171314 0.012628924 0.016987027 0.025674158 0.02291174 0.022940907 0.02550169 0.02233117 0.022575064 0.027976163 0.019000147 0.019938293 0.022810886 0.02104665 0.019064663 0.020613307 0.026240552 0.021127745 0.023348719 0.023871195 0.025464189 0.022014871 0.021481674 0.023314147 0.021157547 0.020737413 0.02597712 0.023165498 0.020762862 0.023895363 0.027645493 0.02436795 0.025627911 0.020384552 0.029228281 0.024731366 0.022054525 0.01826768 0.02097368 0.019026773 0.019464901 0.017842065 0.019242766 0.019886182 0.018270959 0.01837035 0.019425248 0.019588922 0.020976959 Butanoic acid 0.153194931 0.171168755 0.131679097 0.149096211 0.133830281 0.125567256 0.132816767 0.130100099 0.176467912 0.11128941 0.120830619 0.130526046 0.146993383 0.125472081 0.121450873 0.135559428 0.135071405 0.131771531 0.143388701 0.138864976 0.137637034 0.142724664 0.139620883 0.145931444 0.155099995 0.15163786 0.13983538 0.13591466 0.124053547 0.116779947 0.131504426 0.12126143 0.122255398 0.12855332 0.148048277 0.135934497 0.154753568 0.138725462 0.130981188 0.139395865 0.151642158 0.137692535 0.171703493 0.096854271 0.124215601 0.139911926 0.169324929 0.145626527 0.141875975 0.152884443 0.147209662 0.183187533 0.15187703 0.161362833 0.162324178 0.127282745 0.137961022 0.125171185 0.142301933 0.132497648 0.148702338 0.139340291 0.161292678 0.157542289 0.161020802 0.15973715 0.148666554 0.130303519 0.155558477 0.13340524 0.133126857 0.132185446 0.123665261 0.149413471 0.137703749 0.131720606 0.142337892 0.138306737 0.135277829 0.130713095 0.148920727 0.131651558 0.158853362 0.131651556 0.139171133 0.140849626 0.145545245 0.142844434 0.132359943 0.139545973 0.146011069 Lactic Acid 1.553828918 4.05490628 1.440662108 3.859781699 3.774389857 1.853334873 0.794430578 1.156783896 1.977985969 0.963835801 0.898250575 2.630663482 1.808979969 3.157204756 3.363016243 1.435085072 3.279795489 1.329317109 3.911457047 1.301229447 3.735962929 1.363970683 1.203683366 1.632898123 1.755142777 3.647975518 1.550658838 1.231170941 1.183459513 0.905553401 3.380166517 1.627783239 3.56914682 1.250412514 3.660437002 1.455132119 3.072504409 1.625586737 1.438454532 3.293771279 1.823952918 3.752715757 4.103091609 1.546731184 3.210653886 1.961578875 3.942297115 3.601379359 4.382225091 3.993603528 1.918090827 2.775881155 3.467313688 1.535430983 3.424313511 2.245858027 1.582525009 1.563151123 3.083350263 1.87796207 1.638541 1.992967788 3.851265396 2.047452777 3.250019586 3.577466377 4.06537474 1.599767274 3.21644679 1.820242068 1.675184604 1.768541714 1.85299763 3.83020324 3.763193926 1.478188936 2.774716294 3.323413228 1.23608088 2.651471875 2.337975472 2.402460524 2.870280727 2.461367107 2.669002978 2.507707165 2.4999102 2.422849768 2.409353621 2.470119926 2.65167953 Unknown 27 0.233945275 0.200197771 0.25723371 0.268926718 1.011737141 0.755708021 0.303484808 0.239737816 0.230343537 0.22690765 0.214386021 0.189277268 0.239975149 1.080129648 0.16782456 0.191888658 0.704992116 0.224401488 0.954594574 0.235469525 0.231809287 0.231200606 0.219133635 0.241793452 0.794695534 0.183148073 0.221695213 0.233631201 0.213709382 0.208724679 0.762812294 0.228061252 0.250697659 0.831409331 0.222527627 0.229540765 0.179652329 0.195401867 0.178843025 0.553987093 0.601165589 0.468535454 0.551158043 0.462680658 0.442108252 0.8808625 0.564002215 0.526634601 0.584682211 0.595474297 0.925762744 1.043518802 0.634344395 0.653420293 0.486143886 0.337467202 0.70587362 0.493999349 0.810229916 0.760248838 0.855848791 0.838651776 0.618678334 0.911093551 0.447661437 0.587103399 0.609246411 0.505809205 0.49844049 0.897051091 0.715847394 0.870520704 0.801010147 0.627846491 0.56217306 0.879579329 0.28795258 0.51756476 0.656214711 0.493481919 0.465766179 0.469795897 0.508053665 0.469108674 0.468996052 0.479817915 0.484253125 0.493594548 0.468817047 0.484399776 0.493042064 Stearic acid 0.113834541 0.253732577 0.194278006 0.157209768 0.161216992 0.215128792 0.107667232 0.15246261 0.146299516 0.115260193 0.120086395 0.135223762 0.24285618 0.109337062 0.091951743 0.236959917 0.230472883 0.279012501 0.167432581 0.159225896 0.203846609 0.153732177 0.164411938 0.137753084 0.24865441 0.156134675 0.249494128 0.16244322 0.118214792 0.142340266 0.222077825 0.153310535 0.125494077 0.163587661 0.165312058 0.171529171 0.173521069 0.175774277 0.202278064 0.204800563 0.12096877 0.12928411 0.30496362 0.147988787 0.245466949 0.137983073 0.288325429 0.298581515 0.253738558 0.331007271 0.170587125 0.154973179 0.208263338 0.1780106 0.197994371 0.171694818 0.095901528 0.105648455 0.166024539 0.215791619 0.175517597 0.13346908 0.37462533 0.181453663 0.250938591 0.237962797 0.432165329 0.119615828 0.198217508 0.156810286 0.162969009 0.194023014 0.158119244 0.326076068 0.309408101 0.187466249 0.220518959 0.208034034 0.156267416 0.178059319 0.206650689 0.176898906 0.205016592 0.177878212 0.193811476 0.183538508 0.183736677 0.19708689 0.185576299 0.204472206 0.204329688 Palmitic acid 0.328304634 0.565383564 0.739946263 0.463245078 0.456910555 0.663308527 0.303912084 0.383740747 0.400050967 0.350933375 0.347754142 0.381409683 0.741727489 0.39291426 0.236087894 0.849739933 0.761653731 0.842646477 0.487341047 0.422396138 0.670489095 0.463307383 0.381063815 0.495775275 0.751574532 0.441766901 0.860130208 0.448731277 0.300020625 0.408527356 0.843742433 0.356893999 0.315689152 0.403177473 0.51997565 0.431892263 0.59471354 0.772180596 0.677633418 0.632110612 0.353480539 0.36861273 0.930079944 0.52169138 0.923117454 0.412224735 1.170464541 0.984183101 0.841024288 0.954522115 0.431816263 0.377382403 0.864208779 0.531770037 0.754681072 0.465189885 0.195638791 0.238406539 0.560033456 0.601093754 0.464329489 0.463052448 1.236308767 0.51216538 0.863054776 0.809198461 1.719799244 0.329711925 0.570619916 0.456251887 0.53220738 0.608702774 0.710517774 1.075886216 1.020960348 0.651680574 0.732367747 0.79987673 0.473177238 0.643900733 0.573941397 0.545256766 0.629946019 0.577870593 0.615759831 0.586301816 0.599982092 0.617333473 0.593593954 0.616767224 0.643900746 Hydroxyproline 0.205759055 0.27542493 0.148224148 0.331820735 0.240530996 0.142914915 0.143672845 0.206491606 0.196579689 0.221349461 0.1293539 0.181840748 0.21363857 0.153357719 0.174944876 0.32580103 0.237196032 0.291894171 0.245379105 0.097734882 0.340363329 0.126651187 0.118487563 0.10944485 0.156683948 0.144657407 0.167141117 0.13564972 0.12600565 0.101073473 0.221153998 0.154317753 0.205638928 0.122939516 0.18954629 0.156748924 0.136965741 0.108087457 0.110776742 0.427692855 0.11029074 0.189804677 0.221130069 0.10279823 0.184870148 0.244667008 0.209668426 0.158277254 0.252131534 0.205055554 0.160306483 0.230388835 0.179546182 0.138393885 0.190550028 0.199118031 0.117990892 0.194706598 0.139324197 0.159914728 0.118020381 0.109980241 0.209457302 0.119340866 0.176346274 0.294418488 0.16738075 0.07218722 0.274132926 0.160416486 0.117620321 0.199472731 0.093422748 0.162511008 0.603211815 0.140587065 0.180247949 0.185340888 0.086423902 0.183618276 0.200253997 0.172749447 0.189307826 0.193854801 0.188333157 0.183305815 0.190704163 0.193857516 0.18339108 0.191855514 0.193294274 Urea 3.689843755 3.904038422 2.973609763 5.70809447 5.274347637 5.083525414 3.009915606 5.452761575 4.353264778 5.094749812 3.987708185 4.111334287 3.259542948 2.365389994 4.119078648 5.236447006 5.188833152 6.127590202 2.065833971 5.016648099 5.290175954 4.480232637 4.054377046 5.62303734 4.526999405 3.464908474 2.803967834 4.473620556 2.49446357 4.18359261 5.127212597 2.809939506 5.367261916 3.198869885 6.334334042 3.310318264 2.79011787 5.968024789 3.757846996 3.683267158 4.060591691 2.273402273 7.287341559 4.430815663 5.260546101 3.680487011 4.185926777 3.455833203 6.327957378 4.699534799 5.809725991 5.3285427 2.817982647 4.784380271 4.656842768 4.615717289 6.32114718 5.000257289 4.096192909 4.467998029 4.908393997 4.016806617 5.566747405 3.801486057 3.687705189 3.313329471 7.035569038 2.627016183 4.224675135 4.513234471 3.171875831 6.641917926 3.392744319 4.162223195 5.099924701 3.595379271 2.768615482 3.944319738 2.120415307 4.645161721 4.602731056 4.370786191 4.645524472 4.3704357 4.645285986 4.370600549 4.370786214 4.572535794 4.370448675 4.528554754 4.644898378 Unknown 24 0.445358535 0.02340603 0.372786347 0.013532411 0.010630949 0.322568468 0.318486542 0.420413631 0.361510173 0.419999227 0.391965133 0.144844443 0.416305223 0.008948291 0.002764607 0.416749875 0.013769433 0.316521266 0.007613229 0.373973728 0.006434645 0.385286891 0.353873332 0.347739396 0.440565019 0.056063045 0.436930989 0.390664639 0.311743623 0.301834843 0.040897 0.242804173 0.017417387 0.286573158 0.062766097 0.365196952 0.078357626 0.330935935 0.247655412 0.055623027 0.317089279 0.106510288 0.096413431 0.332888388 0.075104936 0.380102753 0.03349626 0.068745107 0.049405723 0.08568727 0.267708751 0.31532772 0.064010236 0.27475772 0.02431507 0.233699662 0.343378057 0.27507941 0.136250936 0.386195811 0.361962006 0.336611316 0.020025989 0.27175329 0.106551933 0.014744926 0.033818267 0.174370654 0.038246756 0.281087186 0.286133887 0.291474995 0.237879585 0.025230194 0.029336298 0.300782294 0.241131836 0.06629787 0.215160546 0.22206403 0.219567942 0.193693555 0.223546506 0.213882635 0.222076267 0.220077904 0.215095246 0.217500498 0.199839995 0.22207626 0.218512318 Succinic acid 0.006384645 0.029148813 0.004049901 0.034487143 0.026122923 0.010832089 0.004306861 0.006272948 0.006885014 0.006357644 0.005520617 0.013951953 0.00949589 0.030691333 0.018961558 0.007721312 0.040745114 0.007054286 0.046469286 0.007827961 0.060073171 0.007383092 0.006331131 0.008525253 0.011755565 0.028310199 0.007937045 0.007198077 0.004981136 0.006081388 0.029747167 0.006502954 0.036287475 0.010566161 0.025668991 0.006978846 0.017899336 0.010604576 0.008566848 0.023138613 0.007839125 0.022816815 0.033554093 0.005666984 0.027908497 0.011443899 0.025047494 0.016301617 0.050151767 0.022383637 0.015291266 0.014839172 0.021864818 0.01080713 0.027809136 0.00633844 0.010755583 0.007353862 0.021023379 0.009758752 0.013012622 0.013943412 0.023351555 0.015800634 0.01657692 0.03053607 0.038071921 0.009293554 0.011163041 0.011798365 0.009586419 0.012453499 0.014037855 0.02454855 0.026370856 0.013093797 0.011624768 0.020279686 0.008781267 0.014553667 0.017911493 0.014804432 0.017050003 0.01576647 0.01647701 0.016449164 0.01624897 0.016643491 0.01598644 0.01556183 0.017444546 Fructose TOT 0.11018691 0.11847194 0.109669924 0.05400502 0.069428379 0.103244431 0.0773405 0.095746466 0.151656408 0.089645838 0.093699805 0.136964688 0.125850309 0.102349753 0.066872619 0.137099586 0.069150732 0.091163258 0.096437438 0.135916158 0.038639388 0.12238406 0.117619191 0.11054728 0.126668622 0.135011617 0.134029705 0.126250001 0.092685633 0.083823485 0.074319881 0.102633708 0.049963941 0.079640805 0.058135403 0.092033341 0.094754613 0.140858583 0.107708651 0.143308033 0.12135574 0.10809142 0.123675392 0.151963497 0.070842575 0.179332205 0.142782275 0.152624971 0.098908993 0.168223401 0.118528681 0.154332316 0.056314556 0.18785775 0.111032804 0.146169157 0.177188946 0.093731539 0.078202363 0.170136213 0.130640615 0.136580626 0.111065089 0.134826197 0.134275034 0.085619587 0.121096081 0.203338732 0.11485246 0.099542639 0.13418347 0.111776399 0.086068973 0.074599557 0.0819052 0.124324603 0.123565436 0.076162334 0.111070932 0.123291034 0.117766312 0.10890255 0.124892371 0.125364703 0.124748425 0.122038402 0.117475053 0.127024359 0.103527193 0.120765798 0.124867057 Tryptophan 0.943317865 0.671735319 0.601806301 0.569413157 0.530816378 0.519008617 0.467432079 0.880979015 0.510281555 1.00797831 0.808396755 0.635067618 0.88980008 0.083400464 0.441581358 0.510635786 0.360268567 0.637573432 0.324269962 0.619554954 0.56843337 0.684214032 0.653070932 0.650697785 0.770868091 0.426709348 0.566219105 0.687108814 0.621140004 0.344130682 0.609521192 0.5803717 0.624424239 0.486663766 0.643222209 0.682275078 0.372432631 0.62797638 0.586341554 0.661191736 0.43703735 0.646864647 0.629025108 0.556561534 0.586077658 0.477982064 0.666666122 0.601194576 0.823715314 0.565408387 0.642998603 0.558433443 0.64954863 0.38776808 0.491977742 0.699239494 0.402297411 0.790930814 0.607751976 0.538977844 0.508396425 0.593607122 0.616454311 0.511785104 0.506816902 0.427630644 0.927108305 0.18488196 0.578539647 0.667115899 0.475210851 0.422534732 0.36080876 0.515820675 0.531226456 0.521458772 0.395461313 0.524112481 0.330446768 0.59726358 0.578093555 0.577666701 0.613607135 0.588010472 0.591941098 0.585068372 0.578521525 0.613951524 0.577600617 0.611330076 0.61373592 Valeric acid / 2-keto-3methylvaleric acid 0.025238644 0.025741145 0.024578665 0.010132594 0.009216821 0.012770254 0.015008969 0.014689764 0.017997573 0.015610608 0.009621013 0.015469262 0.029128363 0.009334693 0.005907712 0.020140109 0.016609974 0.016071055 0.017982178 0.017390958 0.014345031 0.020337404 0.018891146 0.01848273 0.031659418 0.013614692 0.018483823 0.018932427 0.015708886 0.00843517 0.021675399 0.015957449 0.013341742 0.011403503 0.023819262 0.014889454 0.022565229 0.024700122 0.014492307 0.017982434 0.014748019 0.020283012 0.018116606 0.016686186 0.0138635 0.020549149 0.016706021 0.015066375 0.018839734 0.022194447 0.014179721 0.026630764 0.016474624 0.015046151 0.030878702 0.018473796 0.016096084 0.011797306 0.020867955 0.017721295 0.020960401 0.018665348 0.028091266 0.024000981 0.024882011 0.015019377 0.020991174 0.012071649 0.033387218 0.020240128 0.018207328 0.011486098 0.00701379 0.019923127 0.017108294 0.017496039 0.020573887 0.011799333 0.012160392 0.018810477 0.019568477 0.018905268 0.018224202 0.018448362 0.019530366 0.018850247 0.019244919 0.019559986 0.017905062 0.018925505 0.019098586 5-Oxoproline 1.535612659 1.881901477 1.124207255 3.130010577 2.196310269 1.40346229 1.179263947 1.535872819 1.59386007 1.348546785 1.345206733 1.751469326 1.523810592 1.973888594 1.854674336 1.336791526 3.01674647 1.461190293 3.15433285 1.069943453 4.330761257 1.524086732 1.209435222 1.361291076 1.098399536 1.574185227 1.333303285 1.453313587 1.147187859 1.075828055 1.59067926 1.196769108 2.104395703 1.135948559 2.230749508 1.179227263 1.612334711 1.216335442 1.229005849 2.226271372 0.893141281 1.635642919 2.370633454 0.964811456 2.021632506 1.368624599 2.109900463 1.879704516 1.844750432 1.974416986 1.521715422 1.786892843 1.85911949 1.209071779 2.26181368 2.393532052 1.254866299 1.910798371 1.746991748 1.679129119 1.26346256 1.259930918 2.234754737 1.283867363 2.052293629 2.139246087 1.715866801 0.798649574 2.620744888 1.345327122 1.216299386 1.546823382 1.235085761 1.770019348 2.164628272 1.36857903 2.045403578 2.121206189 0.974144954 1.581380065 1.703902406 1.570254793 1.704098961 1.612206998 1.661107522 1.7039024 1.688617722 1.616886021 1.569706214 1.579101821 1.703993806 Glycerol 0.829083597 0.504892112 0.773177681 0.558831913 0.522413084 0.832966581 0.526469691 0.457368403 0.504620156 0.506041155 0.405599925 0.387201012 1.156216286 0.519741647 0.359335794 1.250195025 0.667976373 0.549481713 0.655229139 0.621822296 0.562843629 0.561132502 0.335749319 0.597394398 0.697468022 0.471124092 1.160758128 0.480355305 0.403199894 0.326303081 0.682259705 0.385625458 0.2942085 0.44634859 0.458735506 0.673137111 0.648012771 1.578683015 0.857380565 0.454451647 0.333653903 0.833750668 1.26426057 0.479471004 0.664045705 0.569137653 0.732786664 0.902312073 0.956471003 0.819929288 0.729559215 0.556996451 0.682063296 0.514964083 0.677265021 0.658520366 0.291170599 0.310892408 0.627841374 0.496769712 0.527569176 0.926701951 1.015193506 0.836967664 0.621228552 0.652743954 0.687300811 0.277408667 0.439256576 0.502845577 0.55182722 0.839944848 1.204298535 0.862775615 0.888764162 1.251925815 1.127178147 0.470370455 0.513971419 0.685189352 0.672191924 0.62632417 0.693271501 0.638850824 0.685984961 0.663915647 0.64609043 0.63530964 0.638339379 0.655107749 0.685562023 Myo-inositol 0.190284794 0.139580503 0.283266669 0.138603377 0.193338133 0.17146096 0.133346139 0.189312449 0.180956056 0.196208485 0.118789473 0.184713096 0.243111097 0.14118205 0.154308884 0.174727728 0.177597355 0.191349953 0.137007356 0.163957534 0.286571691 0.151827445 0.169162649 0.142169213 0.207249073 0.158666827 0.132883409 0.152287925 0.192392751 0.135012297 0.151923274 0.120886621 0.220893574 0.145278886 0.177916498 0.155670798 0.139014516 0.240757476 0.241289397 0.233553524 0.110735813 0.210687182 0.195449655 0.182857533 0.151221439 0.150051192 0.233331545 0.201302145 0.223350806 0.340737252 0.229222082 0.173212464 0.182032927 0.122424766 0.215555097 0.275475752 0.163038528 0.176243871 0.176004123 0.197022049 0.205341356 0.155236385 0.264318734 0.129786704 0.168328317 0.181261008 0.201564492 0.155182407 0.160050171 0.167221726 0.212213209 0.219502955 0.179104811 0.135114408 0.239302321 0.171462216 0.204338593 0.247023088 0.108780958 0.183156424 0.176110721 0.175751519 0.189441468 0.176591329 0.176044411 0.18361737 0.181622556 0.175670416 0.176094123 0.176562768 0.183711333 "1,5-anhydro-D-sorbitol" 0.349134864 0.495090631 0.982083171 0.680088701 0.863266711 0.445949813 0.619246552 0.698574968 1.283199475 0.433676396 0.581010543 0.180471969 0.748632577 0.802362487 0.781443476 0.499978177 0.419976149 0.325949019 0.56659227 0.356121606 0.466418565 0.748399731 0.945021786 0.773916707 0.767740537 0.70476277 0.801465823 0.692406321 0.666620554 0.49732134 0.793665458 0.810024272 0.58164278 0.478087918 0.799412769 0.931682097 0.65186873 0.894947915 0.854723787 0.649824163 0.151243212 0.929930638 0.834014866 0.519731539 0.69091616 0.4560207 0.686727746 0.43118098 0.623233619 0.910375051 0.543177707 1.585922679 1.18199397 0.545289881 0.647568762 0.476194579 0.426952146 0.726938508 0.910940393 0.907124998 0.592809469 0.449027686 0.911886812 0.512813874 0.550421487 0.794559215 0.462572471 0.910279986 0.692822919 1.059460898 0.445142862 0.247345293 0.629811059 0.452805019 0.909333595 0.593511964 1.068318655 0.890706901 0.565693773 0.75870248 0.668093119 0.66719935 0.738130258 0.685387849 0.720529063 0.703469998 0.702540007 0.691048096 0.668093121 0.695643875 0.73828859 Threonic acid 0.093074091 0.068049909 0.087853094 0.085064897 0.048089058 0.068824158 0.080717084 0.081899622 0.047938891 0.062533644 0.130038171 0.089976295 0.083157442 0.030766067 0.047812062 0.064830721 0.050348626 0.0868626 0.05457749 0.068641381 0.073611263 0.066974917 0.097088318 0.071001915 0.041578715 0.069565229 0.064953144 0.06225819 0.067143139 0.069687072 0.052648631 0.082050444 0.088261248 0.100153542 0.084986451 0.075043021 0.075274546 0.090474897 0.087332648 0.111979377 0.069304998 0.024910393 0.099001831 0.053419198 0.037699167 0.034388161 0.080786286 0.104792195 0.099290351 0.125513895 0.099002911 0.070642113 0.208065732 0.086279387 0.091364543 0.073199903 0.139310318 0.118361368 0.072668397 0.059866233 0.089892062 0.098904036 0.092909259 0.135330727 0.083426734 0.073113235 0.073321241 0.040845323 0.078396575 0.103597172 0.072324546 0.08476907 0.06631825 0.104149722 0.087148193 0.108460313 0.073541284 0.083818841 0.076824983 0.086295888 0.082575642 0.076380148 0.087016538 0.081279045 0.081508413 0.078050402 0.080776947 0.077894934 0.076575888 0.077153993 0.083811225 2-Hydroxybutyric acid 0.364521461 0.446642228 0.737792307 0.344253801 0.287724128 0.372651042 0.444442582 0.294711972 0.223966668 0.20662488 0.256675377 0.21914414 0.322932091 0.347939119 0.140347417 0.418540325 0.427179275 0.426352221 0.303518526 0.437476584 0.176509516 0.298773371 0.29251524 0.345375126 0.663508072 0.264362612 0.272833865 0.279365514 0.222736043 0.315910818 0.444268252 0.289377252 0.270991996 0.336865499 0.326088893 0.478832369 0.439027834 0.66230649 0.397640026 0.371360007 0.304910635 0.362046502 0.742460565 0.157100826 0.555627136 0.36881892 0.809792897 0.605092077 0.639493219 0.53605175 0.29556224 0.638034671 0.390882476 0.470215941 0.913388404 0.367974095 0.405512819 0.251392154 0.805936059 0.547569991 0.700466985 0.298090511 0.606847135 0.726684089 0.767810675 0.55954371 0.833396388 0.252760529 0.588750109 0.352800019 0.400524703 0.756728072 0.134485499 0.858792427 0.747157223 0.42230832 0.318914524 0.569507556 0.431614077 0.455056531 0.469572742 0.42498895 0.444455626 0.425359219 0.44402797 0.431036637 0.438419529 0.440531662 0.42469632 0.435616245 0.46894295 Lauric acid 0.00698579 0.019012131 0.007439507 0.008053126 0.009663135 0.015636013 0.004532818 0.012750374 0.009664349 0.007291565 0.006700676 0.009168477 0.015231259 0.014348881 0.005924363 0.06166738 0.011932908 0.013779139 0.010131378 0.013121063 0.017577626 0.008294859 0.011409389 0.009738022 0.011154071 0.013822879 0.024576618 0.007737918 0.013380021 0.006024193 0.021752536 0.008417071 0.008226004 0.013036253 0.00898351 0.009976047 0.011365032 0.009583078 0.012663537 0.008476063 0.007569476 0.009160963 0.029804502 0.010035331 0.01756998 0.007169746 0.025243707 0.029919238 0.008682773 0.015324042 0.007672171 0.008298277 0.016389602 0.007113391 0.014622996 0.007992555 0.003065338 0.004320593 0.007361361 0.009234276 0.00731265 0.011602465 0.024749085 0.010777093 0.01592286 0.019760092 0.019758608 0.005365599 0.007584741 0.007494536 0.012815219 0.008031879 0.014207673 0.026411304 0.014524309 0.109661308 0.024491865 0.009127543 0.005676835 0.013803019 0.014714554 0.013925912 0.01509989 0.013917394 0.015105215 0.014338655 0.014290966 0.014714554 0.014178817 0.013189458 0.01415873 3-Hydroxybutyric acid 0.047507547 0.171679794 0.24126536 0.163568648 0.056896942 0.177050525 0.119708789 0.056888118 0.060732457 0.033457697 0.04919129 0.060934898 0.090117155 0.088381154 0.032186949 0.151509479 0.291872704 0.281470314 0.054050829 0.099760483 0.060720642 0.087201166 0.092116559 0.111326766 0.100138053 0.078544098 0.043088208 0.079253878 0.036156935 0.060381231 0.047771363 0.059559028 0.059233834 0.095431536 0.10009966 0.058954017 0.322465799 0.277848843 0.073617741 0.18789617 0.048778665 0.03575393 0.248848096 0.052434238 0.192189683 0.062857427 0.373821007 0.350089034 0.137504681 0.098191249 0.084996757 0.084994784 0.087023905 0.138286496 0.777221356 0.070769415 0.052360952 0.04182521 0.138757696 0.107902373 0.214390677 0.05353517 0.288567528 0.365724529 0.395634908 0.339717334 0.186560578 0.060444106 0.229483233 0.060687019 0.093440545 0.190051385 0.075779133 0.564214193 0.205284281 0.257884944 0.176718709 0.411548216 0.224355797 0.14982211 0.162469577 0.1495369 0.160701978 0.14946045 0.153487732 0.15188443 0.151077916 0.14982211 0.14960452 0.153041178 0.161700659 2-Hydroxy-3-methylbutyric acid 0.1227093 0.154093729 0.177930392 0.097407597 0.07322567 0.051259616 0.091337586 0.139638196 0.1206741 0.08339658 0.051845576 0.129712208 0.18918692 0.087725943 0.044873765 0.05465882 0.049749953 0.079989737 0.068281756 0.160622396 0.088762434 0.065135308 0.066430233 0.081749954 0.178748467 0.083448528 0.0563263 0.062841242 0.088775957 0.067356829 0.147765948 0.033450249 0.146206402 0.080461614 0.11420712 0.105076956 0.140181135 0.311612502 0.178903221 0.124913916 0.054880098 0.151543516 0.150836095 0.067875072 0.070207463 0.131968187 0.140381849 0.090268027 0.12563884 0.131435892 0.101903988 0.173261343 0.091024664 0.06112766 0.276120546 0.074703719 0.062459665 0.083382174 0.062731353 0.121724029 0.164714308 0.087335157 0.114392188 0.196918161 0.070942789 0.1047708 0.076616196 0.041959985 0.117941862 0.071100247 0.077335288 0.077318104 0.055994577 0.188896641 0.07694148 0.076992374 0.165438889 0.130271652 0.066041783 0.103690754 0.117181496 0.105808349 0.113150227 0.105881559 0.109098657 0.108641629 0.108402765 0.107388089 0.104682418 0.110007677 0.11811281 Malic acid 0.007933398 0.020980359 0.011763111 0.02230046 0.019414377 0.009798848 0.005192437 0.00995044 0.009132386 0.007337351 0.00532559 0.027012678 0.018322391 0.01353969 0.009463762 0.008064066 0.015278328 0.010049333 0.01755263 0.009547372 0.031803571 0.008359376 0.006850734 0.011128729 0.01217288 0.023184476 0.010268806 0.0083357 0.006757355 0.006722255 0.019054294 0.00850402 0.023432175 0.008692457 0.025884937 0.010641433 0.01722112 0.018017939 0.008685794 0.026715551 0.009517725 0.023230286 0.036834868 0.009062749 0.021000641 0.012480301 0.033431197 0.020197551 0.028558163 0.035236343 0.013290924 0.01517111 0.021569938 0.007397144 0.019693847 0.008382985 0.008277768 0.00952709 0.020840009 0.013558725 0.011422301 0.013067647 0.045147166 0.014081406 0.023304795 0.023218666 0.031627281 0.008848696 0.028689355 0.012605373 0.012102223 0.016531939 0.010009113 0.019230992 0.02343689 0.010804025 0.015987129 0.022271729 0.00610112 0.015626616 0.016502654 0.015077014 0.016279495 0.015012922 0.016351674 0.015469307 0.015594184 0.016460179 0.01554579 0.015377763 0.01616779 Elaidic acid 0.242205075 0.533664184 0.706207273 0.463477462 0.384550604 0.681149335 0.287778331 0.268532763 0.350129685 0.200805644 0.270262446 0.260987559 0.53893061 0.508360591 0.104549734 0.864340924 1.011649146 0.845187156 0.395340236 0.423499989 0.423042306 0.385787244 0.279561071 0.39132843 0.530175948 0.393741395 0.764463357 0.345118618 0.198030508 0.334468901 0.540862954 0.226123285 0.150434285 0.329336172 0.380576164 0.227021147 0.611098223 0.787438173 0.505149878 0.580541886 0.295906527 0.380406875 0.994217118 0.441491596 0.734533463 0.259562511 0.980004129 1.113721991 0.678087244 0.798659244 0.4192466 0.189354751 0.821544441 0.510446421 0.570435215 0.528447243 0.114996836 0.130303599 0.574281057 0.573257765 0.492358373 0.227911981 1.599882445 0.436231033 1.200640908 0.65659773 1.411460784 0.239364098 0.415963036 0.36966891 0.501643081 0.605935385 0.649621894 1.442421134 0.929554674 0.769012017 0.717977633 0.861892253 0.50442042 0.54193625 0.515141623 0.532972739 0.572010594 0.536604693 0.558104136 0.536279445 0.537961769 0.525383527 0.50454664 0.530738509 0.574178637 Glucose TOT 15.47453099 1.159744408 13.51608402 0.68223977 0.743207529 13.08700415 10.17035531 16.12703662 14.94753914 11.60825249 17.90046299 9.70486841 13.36324748 1.541910717 0.52421951 13.68565762 0.026414761 13.39993187 0.470957213 12.5001088 0.026657975 14.62369672 13.95003269 17.20313698 14.39664359 2.530427669 13.62665339 12.86953849 15.02364109 16.82388233 2.62501952 13.79185597 0.885289282 17.5246098 5.559184811 17.42532538 0.29425014 16.07868264 14.8272875 3.764021125 12.01887978 6.291218093 5.407330466 12.38455408 4.099875972 14.44908424 2.47792251 4.020778924 2.770838109 2.334875911 13.38607281 15.47770884 4.369539314 14.52315278 1.814036595 10.99362345 13.06855942 15.91820282 7.612935062 14.15161719 15.27597061 13.65859049 0.987662533 11.64144307 4.882675686 0.306536312 1.420846842 10.24026131 1.511271558 14.70616864 16.71304836 13.85952582 18.49876266 1.549643245 1.883676849 14.49055162 10.95930085 4.693050985 17.10277319 9.511250319 9.042404458 9.234459955 9.986759106 8.919640013 9.641628948 9.108370443 9.189657141 9.829304877 9.860842339 9.232963569 9.895326027 Arabitol 0.024547985 0.032005558 0.028739436 0.020961242 0.029270523 0.023554876 0.017259252 0.024863828 0.023948848 0.02207507 0.024087424 0.023062241 0.031890015 0.017021657 0.021957308 0.019983139 0.017640304 0.023435721 0.018342003 0.014981123 0.031247858 0.020571097 0.021910965 0.025343801 0.040095931 0.022101222 0.017501424 0.019095678 0.021411769 0.018503202 0.020523798 0.01586281 0.028303689 0.021174166 0.034665868 0.022189499 0.020044633 0.03011606 0.041968429 0.03566107 0.013384295 0.027040025 0.026434834 0.033624421 0.019394059 0.019357822 0.034400125 0.019144952 0.043795881 0.034539869 0.02381977 0.030295283 0.023926964 0.014336948 0.019116723 0.021129233 0.021022721 0.030163742 0.01867856 0.026489989 0.018626134 0.024946069 0.034881882 0.018831401 0.022567107 0.024640384 0.026405624 0.014648561 0.019818139 0.023083837 0.022362499 0.020690142 0.028567332 0.016376304 0.024387551 0.023309124 0.038146688 0.033768157 0.016274383 0.023658173 0.024485595 0.023517443 0.024917347 0.023517443 0.023286906 0.023871754 0.0241934 0.023572877 0.022999678 0.023876013 0.024645098 Citric acid 0.391315757 0.526861147 0.529504599 0.38812832 0.527011618 0.641546933 0.310688353 0.506300978 0.472835088 0.371442762 0.401234893 0.522085774 0.607421855 0.285318118 0.320620908 0.479278694 0.548950383 0.60249637 0.398524794 0.393729197 0.392651415 0.465112179 0.424310023 0.269218197 0.328085079 0.500744225 0.450737785 0.447626787 0.435941725 0.298903632 0.330132945 0.338402912 0.369242804 0.52959906 0.716002782 0.413728006 0.463519631 0.498754645 0.494697759 0.612767004 0.329041018 0.557295686 0.77346913 0.435588663 0.411833106 0.309842881 0.668990131 0.500388096 0.649197257 0.617162064 0.648841252 0.551324359 0.388479464 0.355255376 0.606915783 0.575052996 0.251427101 0.365691499 0.459086366 0.456474504 0.50810547 0.372409186 0.616824405 0.703318631 0.420939061 0.575664838 0.44876676 0.129040026 0.47262906 0.390674782 0.520607333 0.70719126 0.365697315 1.006191459 0.452697575 0.571780192 0.67774893 0.657164927 0.442431102 0.490315624 0.496901399 0.475762511 0.522144754 0.484316506 0.499716825 0.481520679 0.478649686 0.494435194 0.466351465 0.487946355 0.522083938 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precurson ion RT Uric acid 441 19.30 Unknown 26 290.1 19.44 Glycine TOT - - Boric acid 221.0844 5.83 Creatinine 329 13.55 BAiBA 174.113 12.29 Aspartic acid TOT - - Glutamine 156 16.04 Iminodiacetic acid TOT - - Carbamic acid TOT - - p-cresol 165 8.23 Unknown 4 232.1 13.08 Leucine TOT - - Cystine 218 21.08 Palmitoleic acid 311 18.66 Unknown 6 231.1 14.87 Asparagine 231 14.87 Valine TOT - - Glyceric acid 292.1353 10.60 BABA 116.089 8.98 AABA / N-Methylalanine 130.1 8.42 Ornithine 142 16.52 Lysine 317 17.61 Pyruvic acid 174 6.69 Phenylalanine TOT - - Proline 142.1047 10.21 Glutamic acid TOT - - Isoleucine TOT - - Glycerol-1-phosphate 357 15.88 Oleic acid 339.2714 20.51 Cholesterol 329 27.67 Unknown 1 232.1 7.94 Methionine 176.0924 13.09 Glycolic acid 205.1 7.06 2-ketoglutaric acid 198.0585 13.77 Alanine 116.089 7.44 2-ketoisovaleric acid 186 7.51 Fumaric acid 245 10.90 Unknown 23 304.1 15.32 AAiBA 130.1048 7.98 Alpha-tocopherol (most active form of Vitamin E) 502 27.50 Oxalic acid 133.1 7.98 Serine TOT - - 2-ketobutyric acid 188.0738 7.41 Monopalmitin 371.2976 23.49 Erythritol 189.1 12.90 Tyrosine 218 17.79 Threonine TOT - - Phosphoric acid 314.1 9.84 Unknown 12 221.1 11.41 Butanoic acid 89 7.50 Lactic Acid 219.1 6.84 Unknown 27 243.1 19.82 Stearic acid 341 20.68 Palmitic acid 313 18.86 Hydroxyproline 230.1391 13.15 Urea 190.1 9.52 Unknown 24 217.1 17.92 Succinic acid 247.1 10.41 Fructose TOT - - Tryptophan 202 20.43 Valeric acid / 2-keto-3methylvaleric acid 200.1101 8.50 5-Oxoproline 156.0839 13.15 Glycerol 205.1081 9.82 Myo-inositol 305 19.25 "1,5-anhydro-D-sorbitol" 217 16.87 Threonic acid 292 13.54 2-Hydroxybutyric acid 131.0889 7.76 Lauric acid 257 14.72 3-Hydroxybutyric acid 233.1 8.25 2-Hydroxy-3-methylbutyric acid 145.1043 8.30 Malic acid 233.1 12.67 Elaidic acid 339.2714 20.45 Glucose TOT Arabitol 217.1075 15.40 Citric acid 273.0976 16.50 METABOLITES_END #END