#METABOLOMICS WORKBENCH narjar_20250528_192822 DATATRACK_ID:5958 STUDY_ID:ST003939 ANALYSIS_ID:AN006468 PROJECT_ID:PR002469 VERSION 1 CREATED_ON June 4, 2025, 2:04 am #PROJECT PR:PROJECT_TITLE Higher Plasma Kynurenine to Tryptophan Correlates with Increased Incidence of PR:PROJECT_TITLE Mild Cognitive Impairment in Treated Metabolic Syndrome Patients PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY An increase in cognitive impairment has been observed in metabolic syndrome PR:PROJECT_SUMMARY (MetS) patients. Although alterations in metabolomic profiles have been PR:PROJECT_SUMMARY identified as potential plasma/serum biomarkers of mild cognitive impairment PR:PROJECT_SUMMARY (MCI) and MetS, findings remain inconsistent— likely due to the heterogeneity PR:PROJECT_SUMMARY among MetS patients and the lack of subsequent validation using targeted PR:PROJECT_SUMMARY analysis after initial untargeted analysis. In this study, we validated mass PR:PROJECT_SUMMARY spectrometry-based quantitation methods and quantified amino acids, fatty acids, PR:PROJECT_SUMMARY and tryptophan metabolites in the kynurenine pathway in plasma of ninety-five PR:PROJECT_SUMMARY treated MetS patients with and without MCI assessed by Montreal cognitive PR:PROJECT_SUMMARY assessment. We found that MCI was positively associated with kynurenine to PR:PROJECT_SUMMARY tryptophan ratio (KTR) after the adjustment for age, gender, and BMI, as well as PR:PROJECT_SUMMARY were negatively associated with C20:3 [all-Z-8,11,14] and lysine. One-unit PR:PROJECT_SUMMARY increase in KTR resulted in increased probability of developing MCI by 371%. In PR:PROJECT_SUMMARY contrast, one-unit increases in C20:3 and lysine were associated with decreased PR:PROJECT_SUMMARY odds of developing MCI by 81% and 78%, respectively. Our finding underscores the PR:PROJECT_SUMMARY prominent neuroinflammation, beyond normal aging, in MetS patients, even under PR:PROJECT_SUMMARY ongoing clinical treatment. It also points to the potential of KTR as a risk PR:PROJECT_SUMMARY marker for MCI, offering a valuable complement to the existing cognitive PR:PROJECT_SUMMARY assessments that may be influenced by educational background. In addition, the PR:PROJECT_SUMMARY validated metabolite data is an useful resource for future research. It can PR:PROJECT_SUMMARY facilitate comparisons across different studies, contribute to large-scale PR:PROJECT_SUMMARY analyses, and be used in machine learning models for discovering and validating PR:PROJECT_SUMMARY new biomarkers. PR:INSTITUTE Mahidol University PR:DEPARTMENT Faculty of Medicine Siriraj Hospital PR:LABORATORY SiCORE-MSB PR:LAST_NAME Jariyasopit PR:FIRST_NAME Narumol PR:ADDRESS 2 Prannok, Bangkok, Non-US, 10700, Thailand PR:EMAIL narumoljariyasopit@gmail.com PR:PHONE 662-4195507 #STUDY ST:STUDY_TITLE Plasma amino acids of treated metabolic syndrome patients with and without mild ST:STUDY_TITLE cognitive impairment ST:STUDY_SUMMARY In this study, we validated mass spectrometry-based quantitation methods and ST:STUDY_SUMMARY quantified amino acids in plasma of ninety-five treated MetS patients with and ST:STUDY_SUMMARY without MCI assessed by Montreal cognitive assessment. ST:INSTITUTE Mahidol University ST:DEPARTMENT Faculty of Medicine Siriraj Hospital ST:LABORATORY SiCORE-MSB ST:LAST_NAME Jariyasopit ST:FIRST_NAME Narumol ST:ADDRESS 2 Prannok, Bangkok, Non-US, 10700, Thailand ST:EMAIL narumoljariyasopit@gmail.com ST:PHONE +6624195500 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female SU:HUMAN_ETHNICITY Thai #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 - NC-001 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-001.mzML SUBJECT_SAMPLE_FACTORS - NC-002 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-002.mzML SUBJECT_SAMPLE_FACTORS - NC-003 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-003.mzML SUBJECT_SAMPLE_FACTORS - NC-005 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-005.mzML SUBJECT_SAMPLE_FACTORS - NC-008 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-008.mzML SUBJECT_SAMPLE_FACTORS - NC-009 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-009.mzML SUBJECT_SAMPLE_FACTORS - NC-010 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-010.mzML SUBJECT_SAMPLE_FACTORS - NC-011 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-011.mzML SUBJECT_SAMPLE_FACTORS - NC-012 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-012.mzML SUBJECT_SAMPLE_FACTORS - NC-013 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-013.mzML SUBJECT_SAMPLE_FACTORS - NC-020 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-020.mzML SUBJECT_SAMPLE_FACTORS - NC-021 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-021.mzML SUBJECT_SAMPLE_FACTORS - NC-022 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-022.mzML SUBJECT_SAMPLE_FACTORS - NC-023 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-023.mzML SUBJECT_SAMPLE_FACTORS - NC-024 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-024.mzML SUBJECT_SAMPLE_FACTORS - NC-025 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-025.mzML SUBJECT_SAMPLE_FACTORS - NC-026 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-026.mzML SUBJECT_SAMPLE_FACTORS - NC-029 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-029.mzML SUBJECT_SAMPLE_FACTORS - NC-031 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-031.mzML SUBJECT_SAMPLE_FACTORS - NC-033 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-033.mzML SUBJECT_SAMPLE_FACTORS - NC-034 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-034.mzML SUBJECT_SAMPLE_FACTORS - NC-035 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-035.mzML SUBJECT_SAMPLE_FACTORS - NC-036 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-036.mzML SUBJECT_SAMPLE_FACTORS - NC-037 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-037.mzML SUBJECT_SAMPLE_FACTORS - NC-038 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-038.mzML SUBJECT_SAMPLE_FACTORS - NC-039 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-039.mzML SUBJECT_SAMPLE_FACTORS - NC-040 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-040.mzML SUBJECT_SAMPLE_FACTORS - NC-041 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-041.mzML SUBJECT_SAMPLE_FACTORS - NC-042 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-042.mzML SUBJECT_SAMPLE_FACTORS - NC-043 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-043.mzML SUBJECT_SAMPLE_FACTORS - NC-044 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-044.mzML SUBJECT_SAMPLE_FACTORS - NC-045 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-045.mzML SUBJECT_SAMPLE_FACTORS - NC-046 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-046.mzML SUBJECT_SAMPLE_FACTORS - NC-047 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-047.mzML SUBJECT_SAMPLE_FACTORS - NC-048 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-048.mzML SUBJECT_SAMPLE_FACTORS - NC-049 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-049.mzML SUBJECT_SAMPLE_FACTORS - NC-050 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-050.mzML SUBJECT_SAMPLE_FACTORS - NC-051 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-051.mzML SUBJECT_SAMPLE_FACTORS - NC-052 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-052.mzML SUBJECT_SAMPLE_FACTORS - NC-053 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-053.mzML SUBJECT_SAMPLE_FACTORS - NC-054 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-054.mzML SUBJECT_SAMPLE_FACTORS - NC-055 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-055.mzML SUBJECT_SAMPLE_FACTORS - NC-056 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-056.mzML SUBJECT_SAMPLE_FACTORS - NC-057 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-057.mzML SUBJECT_SAMPLE_FACTORS - NC-058 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-058.mzML SUBJECT_SAMPLE_FACTORS - NC-059 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-059.mzML SUBJECT_SAMPLE_FACTORS - NC-060 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-060.mzML SUBJECT_SAMPLE_FACTORS - NC-061 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-061.mzML SUBJECT_SAMPLE_FACTORS - NC-062 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-062.mzML SUBJECT_SAMPLE_FACTORS - NC-063 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-063.mzML SUBJECT_SAMPLE_FACTORS - NC-064 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-064.mzML SUBJECT_SAMPLE_FACTORS - NC-065 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-065.mzML SUBJECT_SAMPLE_FACTORS - NC-066 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-066.mzML SUBJECT_SAMPLE_FACTORS - NC-067 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-067.mzML SUBJECT_SAMPLE_FACTORS - NC-068 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-068.mzML SUBJECT_SAMPLE_FACTORS - NC-069 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-069.mzML SUBJECT_SAMPLE_FACTORS - NC-070 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-070.mzML SUBJECT_SAMPLE_FACTORS - NC-071 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-071.mzML SUBJECT_SAMPLE_FACTORS - NC-072 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-072.mzML SUBJECT_SAMPLE_FACTORS - NC-073 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-073.mzML SUBJECT_SAMPLE_FACTORS - NC-074 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-074.mzML SUBJECT_SAMPLE_FACTORS - NC-075 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-075.mzML SUBJECT_SAMPLE_FACTORS - NC-076 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-076.mzML SUBJECT_SAMPLE_FACTORS - NC-077 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-077.mzML SUBJECT_SAMPLE_FACTORS - NC-078 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-078.mzML SUBJECT_SAMPLE_FACTORS - NC-079 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-079.mzML SUBJECT_SAMPLE_FACTORS - NC-080 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-080.mzML SUBJECT_SAMPLE_FACTORS - NC-081 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-081.mzML SUBJECT_SAMPLE_FACTORS - NC-084 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-084.mzML SUBJECT_SAMPLE_FACTORS - NC-085 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-085.mzML SUBJECT_SAMPLE_FACTORS - NC-086 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-086.mzML SUBJECT_SAMPLE_FACTORS - NC-087 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-087.mzML SUBJECT_SAMPLE_FACTORS - NC-089 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-089.mzML SUBJECT_SAMPLE_FACTORS - NC-092 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-092.mzML SUBJECT_SAMPLE_FACTORS - NC-093 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-093.mzML SUBJECT_SAMPLE_FACTORS - NC-094 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-094.mzML SUBJECT_SAMPLE_FACTORS - NC-095 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-095.mzML SUBJECT_SAMPLE_FACTORS - NC-098 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-098.mzML SUBJECT_SAMPLE_FACTORS - NC-099 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-099.mzML SUBJECT_SAMPLE_FACTORS - NC-100 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-100.mzML SUBJECT_SAMPLE_FACTORS - NC-101 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-101.mzML SUBJECT_SAMPLE_FACTORS - NC-102 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-102.mzML SUBJECT_SAMPLE_FACTORS - NC-103 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-103.mzML SUBJECT_SAMPLE_FACTORS - NC-104 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-104.mzML SUBJECT_SAMPLE_FACTORS - NC-106 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-106.mzML SUBJECT_SAMPLE_FACTORS - NC-107 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-107.mzML SUBJECT_SAMPLE_FACTORS - NC-108 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-108.mzML SUBJECT_SAMPLE_FACTORS - NC-110 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-110.mzML SUBJECT_SAMPLE_FACTORS - NC-111 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-111.mzML SUBJECT_SAMPLE_FACTORS - NC-112 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-112.mzML SUBJECT_SAMPLE_FACTORS - NC-113 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-113.mzML SUBJECT_SAMPLE_FACTORS - NC-114 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-114.mzML SUBJECT_SAMPLE_FACTORS - NC-115 Sample source:plasma | Factor:MetS RAW_FILE_NAME(Raw file name)=NC-115.mzML SUBJECT_SAMPLE_FACTORS - NC-116 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-116.mzML SUBJECT_SAMPLE_FACTORS - NC-126 Sample source:plasma | Factor:MetS-MCI RAW_FILE_NAME(Raw file name)=NC-126.mzML #COLLECTION CO:COLLECTION_SUMMARY Blood was collected in EDTA-coated tubes and centrifuged at 3,000 rpm to obtain CO:COLLECTION_SUMMARY plasma. The plasma was then transferred into cryovials and stored at –85°C CO:COLLECTION_SUMMARY until use. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY All patients were divided into two groups: 1) MetS patients with MCI and 2) MetS TR:TREATMENT_SUMMARY patients with normal cognitive function. MCI was determined when the MoCA score TR:TREATMENT_SUMMARY was less than 23. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample extraction of amino acids from plasma was modified from a published SP:SAMPLEPREP_SUMMARY method. In brief, 30 µL of plasma was extracted with 1 mL of pre-cooled mixture SP:SAMPLEPREP_SUMMARY of acetonitrile/isopropanol/water (3:3:2, v/v/v), containing isotopically SP:SAMPLEPREP_SUMMARY labeled internal standards that include alanine-d3 and phenylalanine-d5 with SP:SAMPLEPREP_SUMMARY final concentrations of ~ 5 ng/µL. The extracts were shaken at 2,000 rpm for 2 SP:SAMPLEPREP_SUMMARY min using a vortex mixture (Scientific Industries) before being kept at -20ºC SP:SAMPLEPREP_SUMMARY for 1 h. The extracts were then centrifuged for 10 min at 4ºC and 19,600 ×g. A SP:SAMPLEPREP_SUMMARY 450-µL aliquot of supernatant was evaporated to dryness using a vacuum SP:SAMPLEPREP_SUMMARY concentrator (Labconco, MO, USA) and kept at -20ºC until analysis. Prior to SP:SAMPLEPREP_SUMMARY derivatization, the dried aliquot was resuspended in 450 µL acetonitrile/water SP:SAMPLEPREP_SUMMARY (50:50, v/v) followed by centrifugation at 14,000 ×g and room temperature for 2 SP:SAMPLEPREP_SUMMARY min. The supernatant was transferred to a new Eppendorf tube and dried at 50ºC SP:SAMPLEPREP_SUMMARY under vacuum. The dried sample was reconstituted in 450 µL acetonitrile/water SP:SAMPLEPREP_SUMMARY (50:50, v/v) before centrifugation at 14,000 ×g for 2 min at room temperature. SP:SAMPLEPREP_SUMMARY The supernatant was evaporated to dryness. The dried samples were derivatized SP:SAMPLEPREP_SUMMARY with 50 µL N-tert-Butyldimethylsilyl-N-methyltrifluoroacetamide with 1% SP:SAMPLEPREP_SUMMARY tert-butyldimethylchlorosilane (MTBSTFA + 1% TBDMSCl) and 50 µL acetonitrile, SP:SAMPLEPREP_SUMMARY followed by incubating at 100ºC for 4 h. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Restek Rxi-5Sil MS GC Capillary Column (30 m, 0.25 mm, 0.25 µm) CH:SOLVENT_A n/a CH:SOLVENT_B n/a CH:FLOW_GRADIENT n/a CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE programmed CH:METHODS_FILENAME Chrom_AA.txt #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Transfer line and electron impact (EI) ion source temperatures were kept at MS:MS_COMMENTS 320ºC and 250ºC, respectively. Electron energy was 70 eV. GCMS data were MS:MS_COMMENTS processed using ChromaTOF. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µmol/dL plasma MS_METABOLITE_DATA_START Samples NC-001 NC-002 NC-003 NC-005 NC-008 NC-009 NC-010 NC-011 NC-012 NC-013 NC-020 NC-021 NC-022 NC-023 NC-024 NC-025 NC-026 NC-029 NC-031 NC-033 NC-034 NC-035 NC-036 NC-037 NC-038 NC-039 NC-040 NC-041 NC-042 NC-043 NC-044 NC-045 NC-046 NC-047 NC-048 NC-049 NC-050 NC-051 NC-052 NC-053 NC-054 NC-055 NC-056 NC-057 NC-058 NC-059 NC-060 NC-061 NC-062 NC-063 NC-064 NC-065 NC-066 NC-067 NC-068 NC-069 NC-070 NC-071 NC-072 NC-073 NC-074 NC-075 NC-076 NC-077 NC-078 NC-079 NC-080 NC-081 NC-084 NC-085 NC-086 NC-087 NC-089 NC-092 NC-093 NC-094 NC-095 NC-098 NC-099 NC-100 NC-101 NC-102 NC-103 NC-104 NC-106 NC-107 NC-108 NC-110 NC-111 NC-112 NC-113 NC-114 NC-115 NC-116 NC-126 Factors Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS Sample source:plasma | Factor:MetS-MCI Sample source:plasma | Factor:MetS-MCI Alanine 38.49 50.80 46.31 55.53 35.50 63.10 34.50 72.41 44.48 63.60 35.17 49.72 39.16 61.02 44.15 37.99 55.04 55.29 43.15 49.80 48.97 30.68 71.91 31.01 63.52 63.68 31.09 74.49 79.06 55.78 96.11 41.40 67.42 57.11 82.55 30.84 70.25 44.06 76.65 43.56 61.19 105.58 63.77 59.28 86.46 37.74 42.81 35.67 43.90 53.54 47.72 49.47 34.58 36.41 59.11 48.22 25.36 58.53 46.64 69.00 22.45 71.66 44.56 42.48 40.90 31.09 42.15 42.15 53.21 35.75 64.68 46.39 41.65 52.96 71.91 34.00 51.96 102.01 74.49 69.67 31.18 40.90 46.22 64.26 72.66 50.88 41.73 47.89 73.91 33.92 50.55 38.66 53.96 54.45 38.41 Glycine 25.45 33.44 34.23 44.09 31.17 35.31 30.08 49.42 30.38 34.92 31.56 39.16 36.49 43.89 34.13 41.43 33.14 34.82 25.55 33.73 36.40 31.37 35.21 31.37 30.87 34.52 30.38 31.17 33.63 34.92 56.62 32.94 30.38 38.37 41.92 30.77 41.62 28.01 37.97 38.07 37.88 52.18 32.65 23.77 46.06 40.14 26.53 34.52 39.06 32.65 40.24 27.52 41.43 20.61 36.49 25.05 27.32 34.52 27.22 41.92 32.45 28.90 25.94 36.79 23.87 32.15 22.98 29.20 40.05 26.34 35.11 34.72 28.51 26.34 40.74 48.82 33.14 33.04 29.00 25.35 36.99 35.41 40.54 29.89 32.06 33.63 45.37 39.75 41.23 18.54 31.66 21.01 28.90 42.02 33.93 Valine 24.23 18.34 22.84 7.84 15.50 19.48 19.04 14.30 19.74 10.94 19.48 37.57 24.16 15.75 20.69 34.79 21.89 23.53 38.71 21.63 20.94 19.42 38.02 13.79 19.74 27.96 22.20 11.45 15.37 25.18 23.47 22.27 19.55 13.92 19.10 28.47 30.11 20.24 16.07 20.69 18.91 14.99 15.56 15.62 28.40 19.67 30.81 12.27 24.67 17.02 25.62 19.42 23.91 22.27 34.60 8.79 22.20 16.83 19.17 37.01 22.08 23.59 14.93 12.59 18.98 28.40 26.31 16.32 28.91 28.78 18.66 17.46 25.68 30.24 33.97 10.37 16.26 22.77 24.99 28.28 21.63 18.03 23.03 18.34 31.94 17.78 31.63 31.94 8.98 18.53 Leucine 21.79 16.26 15.47 13.78 14.85 12.76 14.68 14.51 14.06 23.26 13.15 23.88 13.32 17.45 14.57 17.28 17.67 17.78 14.57 22.87 18.01 14.28 19.65 15.07 21.17 13.95 10.73 13.04 21.91 12.48 12.65 12.20 23.66 14.00 20.27 13.95 18.97 13.04 14.40 18.52 19.48 18.18 16.49 14.91 18.52 17.33 13.78 11.24 18.74 18.24 12.31 16.82 10.44 23.60 16.32 18.18 13.89 17.90 14.85 24.79 8.41 14.74 13.83 13.55 25.18 14.91 13.72 13.10 16.77 10.84 23.49 15.13 12.48 14.96 21.51 14.17 13.15 18.35 15.13 19.53 12.76 13.49 13.89 15.47 16.82 14.68 11.52 14.28 14.00 28.29 12.99 15.98 18.74 14.57 10.56 Proline 45.37 16.99 13.13 70.47 16.22 14.48 18.73 58.76 13.00 19.56 12.03 17.18 18.53 15.12 11.26 12.87 18.15 18.60 15.25 19.05 20.79 18.28 25.23 8.75 22.72 26.13 15.45 19.95 23.17 17.57 26.90 26.13 20.47 15.00 21.56 14.22 15.45 19.44 19.24 24.84 22.40 28.51 24.26 17.70 48.65 22.40 12.03 12.94 15.00 18.15 15.90 14.54 18.08 20.01 19.18 21.11 15.32 20.79 18.86 27.22 7.01 24.13 20.53 17.44 21.17 12.55 13.45 11.58 26.32 9.27 31.79 19.31 17.05 14.22 18.08 11.78 20.14 25.94 19.76 18.15 18.60 10.30 12.36 15.45 17.96 19.89 12.10 10.88 24.58 15.19 19.37 16.60 22.27 20.47 10.10 Serine 8.46 10.78 5.99 15.36 17.41 7.05 7.54 38.34 15.08 19.95 10.22 12.05 17.20 29.32 7.47 8.53 17.76 12.62 13.18 19.24 9.80 11.28 19.66 15.72 9.80 9.80 9.87 19.17 24.17 18.82 10.64 4.93 20.09 13.39 15.22 15.72 15.29 14.94 16.07 29.60 13.67 29.11 16.63 5.29 23.05 14.59 7.68 27.06 14.87 15.36 12.47 11.84 25.94 12.26 4.30 7.54 19.38 11.28 21.00 5.71 9.16 10.29 13.46 8.81 11.42 0.85 11.63 14.87 12.83 13.67 12.40 13.81 12.83 11.35 9.44 7.33 20.16 6.13 8.03 12.62 4.02 14.66 7.96 10.43 10.64 16.14 14.73 11.35 1.97 10.36 22.84 10.36 12.55 14.31 Threonine 5.41 13.56 11.63 1.99 1.80 17.85 8.21 2.80 2.24 1.99 13.12 14.93 16.36 3.98 1.68 6.72 3.86 3.48 3.36 0.68 8.77 0.87 4.85 7.53 5.60 3.11 9.70 3.86 2.43 6.78 4.04 11.57 2.99 14.12 8.21 1.80 11.88 3.61 18.22 5.60 6.53 7.21 17.10 8.33 5.78 7.77 1.49 4.73 3.61 5.16 13.37 0.68 2.80 2.80 3.67 3.17 5.29 7.90 0.68 6.22 4.23 3.05 1.06 5.22 1.55 14.37 0.93 1.24 1.68 Phenylalanine 13.27 26.50 45.29 19.82 13.77 51.30 31.57 33.00 9.37 42.73 55.47 21.97 11.03 13.05 35.15 31.75 26.19 9.24 39.23 28.43 14.98 9.19 35.06 39.50 31.57 15.56 36.59 26.46 26.41 13.05 23.54 28.43 34.39 30.71 15.11 23.54 30.45 26.10 37.93 16.55 10.40 34.88 46.54 22.02 11.25 26.41 26.54 23.41 32.82 27.85 17.85 26.68 31.39 9.73 10.31 31.70 31.03 10.13 32.87 29.82 11.48 16.86 38.43 26.19 26.77 37.35 28.20 16.86 11.79 30.89 33.36 19.50 12.06 20.27 35.42 16.32 16.19 24.89 Ornithine (Arginine) 16.24 15.86 29.17 37.29 23.17 23.26 27.26 32.44 26.15 19.31 21.35 14.84 34.19 36.95 17.39 21.47 29.60 14.33 26.92 18.07 21.35 25.60 18.45 22.28 14.25 20.41 26.75 22.66 33.12 13.95 23.13 24.79 22.45 20.50 15.78 28.15 26.11 21.47 17.82 8.93 23.90 34.44 27.68 12.67 18.79 35.93 16.16 35.21 45.88 18.75 22.11 40.06 13.61 38.53 17.56 26.53 27.00 28.87 39.12 25.30 20.45 29.17 29.51 11.44 20.20 19.43 30.74 39.21 21.77 14.84 22.88 21.98 26.19 25.22 34.70 26.58 19.82 20.07 36.53 28.53 26.58 28.79 30.53 31.04 23.60 16.63 23.73 11.91 33.00 25.68 30.62 25.05 Asparagine 133.79 40.26 32.75 23.27 34.60 35.21 21.76 33.36 27.20 53.49 24.39 22.43 31.57 34.54 36.11 25.18 34.26 23.44 37.07 39.42 39.98 22.65 35.72 37.63 25.51 29.66 31.91 47.05 29.72 61.23 25.35 12.17 38.07 26.02 31.12 17.94 28.37 41.05 37.40 80.30 41.33 30.84 40.15 17.50 42.73 35.78 27.48 50.80 37.29 27.36 41.27 48.62 38.24 45.53 26.35 35.55 25.79 27.03 34.93 27.59 42.50 43.68 32.13 9.03 28.60 24.67 21.76 28.15 34.26 34.77 19.63 40.71 59.66 29.10 26.02 37.29 37.96 40.09 30.73 26.97 23.72 35.49 28.60 39.59 47.78 48.84 33.81 43.07 36.28 56.58 23.61 25.74 38.69 Lysine 21.23 19.91 22.34 26.14 26.95 22.04 26.14 17.43 22.60 17.99 19.91 27.51 13.38 24.57 27.97 19.00 19.71 20.72 37.44 19.10 21.13 25.49 16.52 34.66 19.35 26.35 38.81 12.01 24.27 20.72 32.78 23.76 16.37 17.28 19.51 20.52 22.55 7.09 28.58 36.33 40.94 19.25 24.07 26.95 17.78 29.59 28.27 23.15 20.06 29.39 13.53 26.60 23.10 25.59 40.03 30.25 37.24 12.57 25.23 25.79 22.90 15.20 21.99 20.17 23.91 26.80 21.08 19.05 22.24 34.10 9.58 23.61 21.03 24.47 26.45 28.37 30.65 21.53 20.72 21.53 25.79 20.77 32.98 27.82 16.11 21.89 28.12 28.17 30.65 20.32 19.66 Histidine 8.35 20.09 7.59 7.25 13.98 8.54 13.75 13.55 7.45 10.26 7.45 8.54 16.47 6.73 10.02 13.46 8.16 10.26 8.50 16.32 8.64 10.45 14.22 6.35 14.13 11.31 11.98 21.95 6.78 13.65 11.93 13.08 12.70 8.45 12.03 16.80 10.93 13.79 16.99 22.72 11.41 11.55 13.51 17.33 10.40 18.80 23.53 8.83 10.64 23.39 10.64 10.74 14.18 14.65 18.04 16.75 35.32 10.69 16.04 16.66 26.97 16.18 11.88 15.89 10.88 13.17 13.08 9.12 25.39 6.30 19.33 19.19 22.38 15.99 16.66 16.99 14.22 27.68 11.50 20.86 15.46 16.23 28.83 11.36 23.00 12.31 26.35 6.59 20.33 18.57 17.52 Tyrosine 4.58 4.37 6.09 5.68 7.73 5.68 5.68 6.13 6.25 6.30 4.70 5.80 7.48 5.11 5.68 10.51 4.66 6.05 5.60 7.97 4.70 4.82 5.07 6.66 4.25 7.24 6.09 5.11 5.89 7.48 4.99 4.33 5.68 4.82 4.62 7.89 10.02 9.36 6.70 6.30 7.81 4.62 7.44 9.08 4.99 6.66 5.19 6.30 4.91 6.91 6.38 7.97 5.44 12.63 5.97 6.46 6.30 4.95 6.01 7.36 6.09 8.38 6.54 6.09 4.95 6.99 8.09 7.64 5.89 7.44 9.52 9.12 9.48 6.42 6.34 8.91 9.85 5.85 7.15 10.02 8.14 7.11 7.32 6.83 7.24 5.19 8.09 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem ID KEGG ID Alanine 5950 C00041 Glycine 750 C00037 Valine 6287 C00183 Leucine 6106 C00123 Proline 145742 C00148 Serine 5951 C00065 Threonine 6288 C00188 Phenylalanine 6140 C00079 Ornithine (Arginine) 6262/6322 C00077/C00062 Asparagine 6267 C00152 Lysine 5962 C00047 Histidine 6274 C00135 Tyrosine 6057 C00082 METABOLITES_END #END