#METABOLOMICS WORKBENCH pharmacoanalysis318_20230915_000913 DATATRACK_ID:4320 STUDY_ID:ST002949 ANALYSIS_ID:AN004836 PROJECT_ID:PR001834 VERSION 1 CREATED_ON October 30, 2023, 2:17 pm #PROJECT PR:PROJECT_TITLE Serum metabolomics reveals metabolic profile and potential biomarkers of PR:PROJECT_TITLE ankylosing spondylitis PR:PROJECT_SUMMARY Ankylosing spondylitis (AS) is a chronic systemic inflammatory disease that PR:PROJECT_SUMMARY significantly impairs physical function, quality of life, and work ability in PR:PROJECT_SUMMARY young individuals. Nonetheless, the identification of early radiographic changes PR:PROJECT_SUMMARY in AS is frequently delayed, and the diagnostic efficacy of biomarkers remains PR:PROJECT_SUMMARY moderately effective, with unsatisfactory sensitivity and specificity. Hence, it PR:PROJECT_SUMMARY is imperative to identify biomarkers that can facilitate early diagnosis, PR:PROJECT_SUMMARY prognosis, and monitoring of AS. A total of 67 AS patients and 67 healthy PR:PROJECT_SUMMARY controls were recruited to procure plasma samples for the purpose of screening PR:PROJECT_SUMMARY potential biomarkers of AS via untargeted combined with targeted metabolomics PR:PROJECT_SUMMARY approach utlizing UHPLC-QTOF-MS/MS and UHPLC-QQQ-MS/MS. Multivariate pattern PR:PROJECT_SUMMARY recognition and univariate statistical analysis were employed to compare and PR:PROJECT_SUMMARY elucidate the differential metabolites. The results indicated a notable PR:PROJECT_SUMMARY divergence between the two groups, and a total of 170 different metabolites PR:PROJECT_SUMMARY associated with the primary 6 metabolic pathways exhibiting a correlation with PR:PROJECT_SUMMARY AS. Among those, 26 metabolites exhibited high sensitivity and specificity with PR:PROJECT_SUMMARY area under curve (AUC) value were greater than 0.8. Subsequent targeted PR:PROJECT_SUMMARY quantitative analysis discovered 3 metabolites, namely 3-amino-2-piperidone, PR:PROJECT_SUMMARY hypoxanthine and octadecylamine, exhibiting excellent distinguishing ability PR:PROJECT_SUMMARY based on the results of ROC curve and Random Forest model, thus qualifying as PR:PROJECT_SUMMARY potential biomarkers for AS. Summarily, our non-targeted and targeted PR:PROJECT_SUMMARY metabolomics investigations provide new insights into the metabolic profile and PR:PROJECT_SUMMARY potential biomarker candidates of AS. These findings may provide additional PR:PROJECT_SUMMARY diagnostic options for AS and enhance the understanding of the underlying PR:PROJECT_SUMMARY pathophysiology of the condition. PR:INSTITUTE Ningxia Medical University PR:LAST_NAME Ma PR:FIRST_NAME Xueqin PR:ADDRESS 1160 Shenli Street, Yinchuan, Ningxia, 750004, China PR:EMAIL maxueqin217@126.com PR:PHONE +86 0951688069 #STUDY ST:STUDY_TITLE Serum metabolomics reveals metabolic profile and potential biomarkers of ST:STUDY_TITLE ankylosing spondylitis ST:STUDY_SUMMARY Ankylosing spondylitis (AS) is a chronic systemic inflammatory disease that ST:STUDY_SUMMARY significantly impairs physical function, quality of life, and work ability in ST:STUDY_SUMMARY young individuals. Nonetheless, the identification of early radiographic changes ST:STUDY_SUMMARY in AS is frequently delayed, and the diagnostic efficacy of biomarkers remains ST:STUDY_SUMMARY moderately effective, with unsatisfactory sensitivity and specificity. Hence, it ST:STUDY_SUMMARY is imperative to identify biomarkers that can facilitate early diagnosis, ST:STUDY_SUMMARY prognosis, and monitoring of AS. A total of 67 AS patients and 67 healthy ST:STUDY_SUMMARY controls were recruited to procure plasma samples for the purpose of screening ST:STUDY_SUMMARY potential biomarkers of AS via untargeted combined with targeted metabolomics ST:STUDY_SUMMARY approach utlizing UHPLC-QTOF-MS/MS and UHPLC-QQQ-MS/MS. Multivariate pattern ST:STUDY_SUMMARY recognition and univariate statistical analysis were employed to compare and ST:STUDY_SUMMARY elucidate the differential metabolites. The results indicated a notable ST:STUDY_SUMMARY divergence between the two groups, and a total of 170 different metabolites ST:STUDY_SUMMARY associated with the primary 6 metabolic pathways exhibiting a correlation with ST:STUDY_SUMMARY AS. Among those, 26 metabolites exhibited high sensitivity and specificity with ST:STUDY_SUMMARY area under curve (AUC) value were greater than 0.8. Subsequent targeted ST:STUDY_SUMMARY quantitative analysis discovered 3 metabolites, namely 3-amino-2-piperidone, ST:STUDY_SUMMARY hypoxanthine and octadecylamine, exhibiting excellent distinguishing ability ST:STUDY_SUMMARY based on the results of ROC curve and Random Forest model, thus qualifying as ST:STUDY_SUMMARY potential biomarkers for AS. Summarily, our non-targeted and targeted ST:STUDY_SUMMARY metabolomics investigations provide new insights into the metabolic profile and ST:STUDY_SUMMARY potential biomarker candidates of AS. These findings may provide additional ST:STUDY_SUMMARY diagnostic options for AS and enhance the understanding of the underlying ST:STUDY_SUMMARY pathophysiology of the condition. ST:INSTITUTE Ningxia Medical University ST:LAST_NAME Ma ST:FIRST_NAME Xueqin ST:ADDRESS 1160 Shenli Street, Yinchuan, Ningxia, 750004, China ST:EMAIL maxueqin217@126.com ST:PHONE +86 0951688069 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #FACTORS #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 - pos-AS1 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS1.mzML SUBJECT_SAMPLE_FACTORS - pos-AS2 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS2.mzML SUBJECT_SAMPLE_FACTORS - pos-AS3 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS3.mzML SUBJECT_SAMPLE_FACTORS - pos-AS4 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS4.mzML SUBJECT_SAMPLE_FACTORS - pos-AS5 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS5.mzML SUBJECT_SAMPLE_FACTORS - pos-AS6 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS6.mzML SUBJECT_SAMPLE_FACTORS - pos-AS7 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS7.mzML SUBJECT_SAMPLE_FACTORS - pos-AS8 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS8.mzML SUBJECT_SAMPLE_FACTORS - pos-AS9 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS9.mzML SUBJECT_SAMPLE_FACTORS - pos-AS10 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS10.mzML SUBJECT_SAMPLE_FACTORS - pos-AS11 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS11.mzML SUBJECT_SAMPLE_FACTORS - pos-AS12 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS12.mzML SUBJECT_SAMPLE_FACTORS - pos-AS13 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS13.mzML SUBJECT_SAMPLE_FACTORS - pos-AS14 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS14.mzML SUBJECT_SAMPLE_FACTORS - pos-AS15 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS15.mzML SUBJECT_SAMPLE_FACTORS - pos-AS16 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS16.mzML SUBJECT_SAMPLE_FACTORS - pos-AS17 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS17.mzML SUBJECT_SAMPLE_FACTORS - pos-AS18 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS18.mzML SUBJECT_SAMPLE_FACTORS - pos-AS19 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS19.mzML SUBJECT_SAMPLE_FACTORS - pos-AS20 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS20.mzML SUBJECT_SAMPLE_FACTORS - pos-AS21 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS21.mzML SUBJECT_SAMPLE_FACTORS - pos-AS22 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS22.mzML SUBJECT_SAMPLE_FACTORS - pos-AS23 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS23.mzML SUBJECT_SAMPLE_FACTORS - pos-AS24 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS24.mzML SUBJECT_SAMPLE_FACTORS - pos-AS25 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS25.mzML SUBJECT_SAMPLE_FACTORS - pos-AS26 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS26.mzML SUBJECT_SAMPLE_FACTORS - pos-AS27 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS27.mzML SUBJECT_SAMPLE_FACTORS - pos-AS28 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS28.mzML SUBJECT_SAMPLE_FACTORS - pos-AS29 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS29.mzML SUBJECT_SAMPLE_FACTORS - pos-AS30 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS30.mzML SUBJECT_SAMPLE_FACTORS - pos-AS31 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS31.mzML SUBJECT_SAMPLE_FACTORS - pos-AS32 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS32.mzML SUBJECT_SAMPLE_FACTORS - pos-AS33 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS33.mzML SUBJECT_SAMPLE_FACTORS - pos-AS34 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS34.mzML SUBJECT_SAMPLE_FACTORS - pos-AS35 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS35.mzML SUBJECT_SAMPLE_FACTORS - pos-AS36 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS36.mzML SUBJECT_SAMPLE_FACTORS - pos-AS37 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS37.mzML SUBJECT_SAMPLE_FACTORS - pos-AS38 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS38.mzML SUBJECT_SAMPLE_FACTORS - pos-AS39 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS39.mzML SUBJECT_SAMPLE_FACTORS - pos-AS40 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS40.mzML SUBJECT_SAMPLE_FACTORS - pos-AS41 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS41.mzML SUBJECT_SAMPLE_FACTORS - pos-AS42 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS42.mzML SUBJECT_SAMPLE_FACTORS - pos-AS43 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS43.mzML SUBJECT_SAMPLE_FACTORS - pos-AS44 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS44.mzML SUBJECT_SAMPLE_FACTORS - pos-AS45 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS45.mzML SUBJECT_SAMPLE_FACTORS - pos-AS46 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS46.mzML SUBJECT_SAMPLE_FACTORS - pos-AS47 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS47.mzML SUBJECT_SAMPLE_FACTORS - pos-AS48 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS48.mzML SUBJECT_SAMPLE_FACTORS - pos-AS49 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS49.mzML SUBJECT_SAMPLE_FACTORS - pos-AS50 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS50.mzML SUBJECT_SAMPLE_FACTORS - pos-AS51 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS51.mzML SUBJECT_SAMPLE_FACTORS - pos-AS52 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS52.mzML SUBJECT_SAMPLE_FACTORS - pos-AS53 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS53.mzML SUBJECT_SAMPLE_FACTORS - pos-AS54 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS54.mzML SUBJECT_SAMPLE_FACTORS - pos-AS55 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS55.mzML SUBJECT_SAMPLE_FACTORS - pos-AS56 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS56.mzML SUBJECT_SAMPLE_FACTORS - pos-AS57 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS57.mzML SUBJECT_SAMPLE_FACTORS - pos-AS58 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS58.mzML SUBJECT_SAMPLE_FACTORS - pos-AS59 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS59.mzML SUBJECT_SAMPLE_FACTORS - pos-AS60 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS60.mzML SUBJECT_SAMPLE_FACTORS - pos-AS61 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS61.mzML SUBJECT_SAMPLE_FACTORS - pos-AS62 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS62.mzML SUBJECT_SAMPLE_FACTORS - pos-AS63 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS63.mzML SUBJECT_SAMPLE_FACTORS - pos-AS64 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS64.mzML SUBJECT_SAMPLE_FACTORS - pos-AS65 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS65.mzML SUBJECT_SAMPLE_FACTORS - pos-AS66 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS66.mzML SUBJECT_SAMPLE_FACTORS - pos-AS67 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=pos-AS67.mzML SUBJECT_SAMPLE_FACTORS - pos-HC1 Treatment:healthy control RAW_FILE_NAME=pos-HC1.mzML SUBJECT_SAMPLE_FACTORS - pos-HC2 Treatment:healthy control RAW_FILE_NAME=pos-HC2.mzML SUBJECT_SAMPLE_FACTORS - pos-HC3 Treatment:healthy control RAW_FILE_NAME=pos-HC3.mzML SUBJECT_SAMPLE_FACTORS - pos-HC4 Treatment:healthy control RAW_FILE_NAME=pos-HC4.mzML SUBJECT_SAMPLE_FACTORS - pos-HC5 Treatment:healthy control RAW_FILE_NAME=pos-HC5.mzML SUBJECT_SAMPLE_FACTORS - pos-HC6 Treatment:healthy control RAW_FILE_NAME=pos-HC6.mzML SUBJECT_SAMPLE_FACTORS - pos-HC7 Treatment:healthy control RAW_FILE_NAME=pos-HC7.mzML SUBJECT_SAMPLE_FACTORS - pos-HC8 Treatment:healthy control RAW_FILE_NAME=pos-HC8.mzML SUBJECT_SAMPLE_FACTORS - pos-HC9 Treatment:healthy control RAW_FILE_NAME=pos-HC9.mzML SUBJECT_SAMPLE_FACTORS - pos-HC10 Treatment:healthy control RAW_FILE_NAME=pos-HC10.mzML SUBJECT_SAMPLE_FACTORS - pos-HC11 Treatment:healthy control RAW_FILE_NAME=pos-HC11.mzML SUBJECT_SAMPLE_FACTORS - pos-HC12 Treatment:healthy control RAW_FILE_NAME=pos-HC12.mzML SUBJECT_SAMPLE_FACTORS - pos-HC13 Treatment:healthy control RAW_FILE_NAME=pos-HC13.mzML SUBJECT_SAMPLE_FACTORS - pos-HC14 Treatment:healthy control RAW_FILE_NAME=pos-HC14.mzML SUBJECT_SAMPLE_FACTORS - pos-HC15 Treatment:healthy control RAW_FILE_NAME=pos-HC15.mzML SUBJECT_SAMPLE_FACTORS - pos-HC16 Treatment:healthy control RAW_FILE_NAME=pos-HC16.mzML SUBJECT_SAMPLE_FACTORS - pos-HC17 Treatment:healthy control RAW_FILE_NAME=pos-HC17.mzML SUBJECT_SAMPLE_FACTORS - pos-HC18 Treatment:healthy control RAW_FILE_NAME=pos-HC18.mzML SUBJECT_SAMPLE_FACTORS - pos-HC19 Treatment:healthy control RAW_FILE_NAME=pos-HC19.mzML SUBJECT_SAMPLE_FACTORS - pos-HC20 Treatment:healthy control RAW_FILE_NAME=pos-HC20.mzML SUBJECT_SAMPLE_FACTORS - pos-HC21 Treatment:healthy control RAW_FILE_NAME=pos-HC21.mzML SUBJECT_SAMPLE_FACTORS - pos-HC22 Treatment:healthy control RAW_FILE_NAME=pos-HC22.mzML SUBJECT_SAMPLE_FACTORS - pos-HC23 Treatment:healthy control RAW_FILE_NAME=pos-HC23.mzML SUBJECT_SAMPLE_FACTORS - pos-HC24 Treatment:healthy control RAW_FILE_NAME=pos-HC24.mzML SUBJECT_SAMPLE_FACTORS - pos-HC25 Treatment:healthy control RAW_FILE_NAME=pos-HC25.mzML SUBJECT_SAMPLE_FACTORS - pos-HC26 Treatment:healthy control RAW_FILE_NAME=pos-HC26.mzML SUBJECT_SAMPLE_FACTORS - pos-HC27 Treatment:healthy control RAW_FILE_NAME=pos-HC27.mzML SUBJECT_SAMPLE_FACTORS - pos-HC28 Treatment:healthy control RAW_FILE_NAME=pos-HC28.mzML SUBJECT_SAMPLE_FACTORS - pos-HC29 Treatment:healthy control RAW_FILE_NAME=pos-HC29.mzML SUBJECT_SAMPLE_FACTORS - pos-HC30 Treatment:healthy control RAW_FILE_NAME=pos-HC30.mzML SUBJECT_SAMPLE_FACTORS - pos-HC31 Treatment:healthy control RAW_FILE_NAME=pos-HC31.mzML SUBJECT_SAMPLE_FACTORS - pos-HC32 Treatment:healthy control RAW_FILE_NAME=pos-HC32.mzML SUBJECT_SAMPLE_FACTORS - pos-HC33 Treatment:healthy control RAW_FILE_NAME=pos-HC33.mzML SUBJECT_SAMPLE_FACTORS - pos-HC34 Treatment:healthy control RAW_FILE_NAME=pos-HC34.mzML SUBJECT_SAMPLE_FACTORS - pos-HC35 Treatment:healthy control RAW_FILE_NAME=pos-HC35.mzML SUBJECT_SAMPLE_FACTORS - pos-HC36 Treatment:healthy control RAW_FILE_NAME=pos-HC36.mzML SUBJECT_SAMPLE_FACTORS - pos-HC37 Treatment:healthy control RAW_FILE_NAME=pos-HC37.mzML SUBJECT_SAMPLE_FACTORS - pos-HC38 Treatment:healthy control RAW_FILE_NAME=pos-HC38.mzML SUBJECT_SAMPLE_FACTORS - pos-HC39 Treatment:healthy control RAW_FILE_NAME=pos-HC39.mzML SUBJECT_SAMPLE_FACTORS - pos-HC40 Treatment:healthy control RAW_FILE_NAME=pos-HC40.mzML SUBJECT_SAMPLE_FACTORS - pos-HC41 Treatment:healthy control RAW_FILE_NAME=pos-HC41.mzML SUBJECT_SAMPLE_FACTORS - pos-HC42 Treatment:healthy control RAW_FILE_NAME=pos-HC42.mzML SUBJECT_SAMPLE_FACTORS - pos-HC43 Treatment:healthy control RAW_FILE_NAME=pos-HC43.mzML SUBJECT_SAMPLE_FACTORS - pos-HC44 Treatment:healthy control RAW_FILE_NAME=pos-HC44.mzML SUBJECT_SAMPLE_FACTORS - pos-HC45 Treatment:healthy control RAW_FILE_NAME=pos-HC45.mzML SUBJECT_SAMPLE_FACTORS - pos-HC46 Treatment:healthy control RAW_FILE_NAME=pos-HC46.mzML SUBJECT_SAMPLE_FACTORS - pos-HC47 Treatment:healthy control RAW_FILE_NAME=pos-HC47.mzML SUBJECT_SAMPLE_FACTORS - pos-HC48 Treatment:healthy control RAW_FILE_NAME=pos-HC48.mzML SUBJECT_SAMPLE_FACTORS - pos-HC49 Treatment:healthy control RAW_FILE_NAME=pos-HC49.mzML SUBJECT_SAMPLE_FACTORS - pos-HC50 Treatment:healthy control RAW_FILE_NAME=pos-HC50.mzML SUBJECT_SAMPLE_FACTORS - pos-HC51 Treatment:healthy control RAW_FILE_NAME=pos-HC51.mzML SUBJECT_SAMPLE_FACTORS - pos-HC52 Treatment:healthy control RAW_FILE_NAME=pos-HC52.mzML SUBJECT_SAMPLE_FACTORS - pos-HC53 Treatment:healthy control RAW_FILE_NAME=pos-HC53.mzML SUBJECT_SAMPLE_FACTORS - pos-HC54 Treatment:healthy control RAW_FILE_NAME=pos-HC54.mzML SUBJECT_SAMPLE_FACTORS - pos-HC55 Treatment:healthy control RAW_FILE_NAME=pos-HC55.mzML SUBJECT_SAMPLE_FACTORS - pos-HC56 Treatment:healthy control RAW_FILE_NAME=pos-HC56.mzML SUBJECT_SAMPLE_FACTORS - pos-HC57 Treatment:healthy control RAW_FILE_NAME=pos-HC57.mzML SUBJECT_SAMPLE_FACTORS - pos-HC58 Treatment:healthy control RAW_FILE_NAME=pos-HC58.mzML SUBJECT_SAMPLE_FACTORS - pos-HC59 Treatment:healthy control RAW_FILE_NAME=pos-HC59.mzML SUBJECT_SAMPLE_FACTORS - pos-HC60 Treatment:healthy control RAW_FILE_NAME=pos-HC60.mzML SUBJECT_SAMPLE_FACTORS - pos-HC61 Treatment:healthy control RAW_FILE_NAME=pos-HC61.mzML SUBJECT_SAMPLE_FACTORS - pos-HC62 Treatment:healthy control RAW_FILE_NAME=pos-HC62.mzML SUBJECT_SAMPLE_FACTORS - pos-HC63 Treatment:healthy control RAW_FILE_NAME=pos-HC63.mzML SUBJECT_SAMPLE_FACTORS - pos-HC64 Treatment:healthy control RAW_FILE_NAME=pos-HC64.mzML SUBJECT_SAMPLE_FACTORS - pos-HC65 Treatment:healthy control RAW_FILE_NAME=pos-HC65.mzML SUBJECT_SAMPLE_FACTORS - pos-HC66 Treatment:healthy control RAW_FILE_NAME=pos-HC66.mzML SUBJECT_SAMPLE_FACTORS - pos-HC67 Treatment:healthy control RAW_FILE_NAME=pos-HC67.mzML SUBJECT_SAMPLE_FACTORS - neg-AS1 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS1.mzML SUBJECT_SAMPLE_FACTORS - neg-AS2 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS2.mzML SUBJECT_SAMPLE_FACTORS - neg-AS3 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS3.mzML SUBJECT_SAMPLE_FACTORS - neg-AS4 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS4.mzML SUBJECT_SAMPLE_FACTORS - neg-AS5 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS5.mzML SUBJECT_SAMPLE_FACTORS - neg-AS6 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS6.mzML SUBJECT_SAMPLE_FACTORS - neg-AS7 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS7.mzML SUBJECT_SAMPLE_FACTORS - neg-AS8 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS8.mzML SUBJECT_SAMPLE_FACTORS - neg-AS9 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS9.mzML SUBJECT_SAMPLE_FACTORS - neg-AS10 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS10.mzML SUBJECT_SAMPLE_FACTORS - neg-AS11 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS11.mzML SUBJECT_SAMPLE_FACTORS - neg-AS12 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS12.mzML SUBJECT_SAMPLE_FACTORS - neg-AS13 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS13.mzML SUBJECT_SAMPLE_FACTORS - neg-AS14 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS14.mzML SUBJECT_SAMPLE_FACTORS - neg-AS15 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS15.mzML SUBJECT_SAMPLE_FACTORS - neg-AS16 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS16.mzML SUBJECT_SAMPLE_FACTORS - neg-AS17 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS17.mzML SUBJECT_SAMPLE_FACTORS - neg-AS18 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS18.mzML SUBJECT_SAMPLE_FACTORS - neg-AS19 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS19.mzML SUBJECT_SAMPLE_FACTORS - neg-AS20 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS20.mzML SUBJECT_SAMPLE_FACTORS - neg-AS21 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS21.mzML SUBJECT_SAMPLE_FACTORS - neg-AS22 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS22.mzML SUBJECT_SAMPLE_FACTORS - neg-AS23 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS23.mzML SUBJECT_SAMPLE_FACTORS - neg-AS24 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS24.mzML SUBJECT_SAMPLE_FACTORS - neg-AS25 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS25.mzML SUBJECT_SAMPLE_FACTORS - neg-AS26 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS26.mzML SUBJECT_SAMPLE_FACTORS - neg-AS27 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS27.mzML SUBJECT_SAMPLE_FACTORS - neg-AS28 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS28.mzML SUBJECT_SAMPLE_FACTORS - neg-AS29 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS29.mzML SUBJECT_SAMPLE_FACTORS - neg-AS30 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS30.mzML SUBJECT_SAMPLE_FACTORS - neg-AS31 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS31.mzML SUBJECT_SAMPLE_FACTORS - neg-AS32 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS32.mzML SUBJECT_SAMPLE_FACTORS - neg-AS33 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS33.mzML SUBJECT_SAMPLE_FACTORS - neg-AS34 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS34.mzML SUBJECT_SAMPLE_FACTORS - neg-AS35 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS35.mzML SUBJECT_SAMPLE_FACTORS - neg-AS36 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS36.mzML SUBJECT_SAMPLE_FACTORS - neg-AS37 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS37.mzML SUBJECT_SAMPLE_FACTORS - neg-AS38 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS38.mzML SUBJECT_SAMPLE_FACTORS - neg-AS39 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS39.mzML SUBJECT_SAMPLE_FACTORS - neg-AS40 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS40.mzML SUBJECT_SAMPLE_FACTORS - neg-AS41 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS41.mzML SUBJECT_SAMPLE_FACTORS - neg-AS42 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS42.mzML SUBJECT_SAMPLE_FACTORS - neg-AS43 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS43.mzML SUBJECT_SAMPLE_FACTORS - neg-AS44 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS44.mzML SUBJECT_SAMPLE_FACTORS - neg-AS45 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS45.mzML SUBJECT_SAMPLE_FACTORS - neg-AS46 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS46.mzML SUBJECT_SAMPLE_FACTORS - neg-AS47 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS47.mzML SUBJECT_SAMPLE_FACTORS - neg-AS48 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS48.mzML SUBJECT_SAMPLE_FACTORS - neg-AS49 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS49.mzML SUBJECT_SAMPLE_FACTORS - neg-AS50 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS50.mzML SUBJECT_SAMPLE_FACTORS - neg-AS51 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS51.mzML SUBJECT_SAMPLE_FACTORS - neg-AS52 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS52.mzML SUBJECT_SAMPLE_FACTORS - neg-AS53 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS53.mzML SUBJECT_SAMPLE_FACTORS - neg-AS54 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS54.mzML SUBJECT_SAMPLE_FACTORS - neg-AS55 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS55.mzML SUBJECT_SAMPLE_FACTORS - neg-AS56 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS56.mzML SUBJECT_SAMPLE_FACTORS - neg-AS57 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS57.mzML SUBJECT_SAMPLE_FACTORS - neg-AS58 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS58.mzML SUBJECT_SAMPLE_FACTORS - neg-AS59 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS59.mzML SUBJECT_SAMPLE_FACTORS - neg-AS60 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS60.mzML SUBJECT_SAMPLE_FACTORS - neg-AS61 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS61.mzML SUBJECT_SAMPLE_FACTORS - neg-AS62 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS62.mzML SUBJECT_SAMPLE_FACTORS - neg-AS63 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS63.mzML SUBJECT_SAMPLE_FACTORS - neg-AS64 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS64.mzML SUBJECT_SAMPLE_FACTORS - neg-AS65 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS65.mzML SUBJECT_SAMPLE_FACTORS - neg-AS66 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS66.mzML SUBJECT_SAMPLE_FACTORS - neg-AS67 Treatment:Ankylosing Spondylitis RAW_FILE_NAME=neg-AS67.mzML SUBJECT_SAMPLE_FACTORS - neg-HC1 Treatment:healthy control RAW_FILE_NAME=neg-HC1.mzML SUBJECT_SAMPLE_FACTORS - neg-HC2 Treatment:healthy control RAW_FILE_NAME=neg-HC2.mzML SUBJECT_SAMPLE_FACTORS - neg-HC3 Treatment:healthy control RAW_FILE_NAME=neg-HC3.mzML SUBJECT_SAMPLE_FACTORS - neg-HC4 Treatment:healthy control RAW_FILE_NAME=neg-HC4.mzML SUBJECT_SAMPLE_FACTORS - neg-HC5 Treatment:healthy control RAW_FILE_NAME=neg-HC5.mzML SUBJECT_SAMPLE_FACTORS - neg-HC6 Treatment:healthy control RAW_FILE_NAME=neg-HC6.mzML SUBJECT_SAMPLE_FACTORS - neg-HC7 Treatment:healthy control RAW_FILE_NAME=neg-HC7.mzML SUBJECT_SAMPLE_FACTORS - neg-HC8 Treatment:healthy control RAW_FILE_NAME=neg-HC8.mzML SUBJECT_SAMPLE_FACTORS - neg-HC9 Treatment:healthy control RAW_FILE_NAME=neg-HC9.mzML SUBJECT_SAMPLE_FACTORS - neg-HC10 Treatment:healthy control RAW_FILE_NAME=neg-HC10.mzML SUBJECT_SAMPLE_FACTORS - neg-HC11 Treatment:healthy control RAW_FILE_NAME=neg-HC11.mzML SUBJECT_SAMPLE_FACTORS - neg-HC12 Treatment:healthy control RAW_FILE_NAME=neg-HC12.mzML SUBJECT_SAMPLE_FACTORS - neg-HC13 Treatment:healthy control RAW_FILE_NAME=neg-HC13.mzML SUBJECT_SAMPLE_FACTORS - neg-HC14 Treatment:healthy control RAW_FILE_NAME=neg-HC14.mzML SUBJECT_SAMPLE_FACTORS - neg-HC15 Treatment:healthy control RAW_FILE_NAME=neg-HC15.mzML SUBJECT_SAMPLE_FACTORS - neg-HC16 Treatment:healthy control RAW_FILE_NAME=neg-HC16.mzML SUBJECT_SAMPLE_FACTORS - neg-HC17 Treatment:healthy control RAW_FILE_NAME=neg-HC17.mzML SUBJECT_SAMPLE_FACTORS - neg-HC18 Treatment:healthy control RAW_FILE_NAME=neg-HC18.mzML SUBJECT_SAMPLE_FACTORS - neg-HC19 Treatment:healthy control RAW_FILE_NAME=neg-HC19.mzML SUBJECT_SAMPLE_FACTORS - neg-HC20 Treatment:healthy control RAW_FILE_NAME=neg-HC20.mzML SUBJECT_SAMPLE_FACTORS - neg-HC21 Treatment:healthy control RAW_FILE_NAME=neg-HC21.mzML SUBJECT_SAMPLE_FACTORS - neg-HC22 Treatment:healthy control RAW_FILE_NAME=neg-HC22.mzML SUBJECT_SAMPLE_FACTORS - neg-HC23 Treatment:healthy control RAW_FILE_NAME=neg-HC23.mzML SUBJECT_SAMPLE_FACTORS - neg-HC24 Treatment:healthy control RAW_FILE_NAME=neg-HC24.mzML SUBJECT_SAMPLE_FACTORS - neg-HC25 Treatment:healthy control RAW_FILE_NAME=neg-HC25.mzML SUBJECT_SAMPLE_FACTORS - neg-HC26 Treatment:healthy control RAW_FILE_NAME=neg-HC26.mzML SUBJECT_SAMPLE_FACTORS - neg-HC27 Treatment:healthy control RAW_FILE_NAME=neg-HC27.mzML SUBJECT_SAMPLE_FACTORS - neg-HC28 Treatment:healthy control RAW_FILE_NAME=neg-HC28.mzML SUBJECT_SAMPLE_FACTORS - neg-HC29 Treatment:healthy control RAW_FILE_NAME=neg-HC29.mzML SUBJECT_SAMPLE_FACTORS - neg-HC30 Treatment:healthy control RAW_FILE_NAME=neg-HC30.mzML SUBJECT_SAMPLE_FACTORS - neg-HC31 Treatment:healthy control RAW_FILE_NAME=neg-HC31.mzML SUBJECT_SAMPLE_FACTORS - neg-HC32 Treatment:healthy control RAW_FILE_NAME=neg-HC32.mzML SUBJECT_SAMPLE_FACTORS - neg-HC33 Treatment:healthy control RAW_FILE_NAME=neg-HC33.mzML SUBJECT_SAMPLE_FACTORS - neg-HC34 Treatment:healthy control RAW_FILE_NAME=neg-HC34.mzML SUBJECT_SAMPLE_FACTORS - neg-HC35 Treatment:healthy control RAW_FILE_NAME=neg-HC35.mzML SUBJECT_SAMPLE_FACTORS - neg-HC36 Treatment:healthy control RAW_FILE_NAME=neg-HC36.mzML SUBJECT_SAMPLE_FACTORS - neg-HC37 Treatment:healthy control RAW_FILE_NAME=neg-HC37.mzML SUBJECT_SAMPLE_FACTORS - neg-HC38 Treatment:healthy control RAW_FILE_NAME=neg-HC38.mzML SUBJECT_SAMPLE_FACTORS - neg-HC39 Treatment:healthy control RAW_FILE_NAME=neg-HC39.mzML SUBJECT_SAMPLE_FACTORS - neg-HC40 Treatment:healthy control RAW_FILE_NAME=neg-HC40.mzML SUBJECT_SAMPLE_FACTORS - neg-HC41 Treatment:healthy control RAW_FILE_NAME=neg-HC41.mzML SUBJECT_SAMPLE_FACTORS - neg-HC42 Treatment:healthy control RAW_FILE_NAME=neg-HC42.mzML SUBJECT_SAMPLE_FACTORS - neg-HC43 Treatment:healthy control RAW_FILE_NAME=neg-HC43.mzML SUBJECT_SAMPLE_FACTORS - neg-HC44 Treatment:healthy control RAW_FILE_NAME=neg-HC44.mzML SUBJECT_SAMPLE_FACTORS - neg-HC45 Treatment:healthy control RAW_FILE_NAME=neg-HC45.mzML SUBJECT_SAMPLE_FACTORS - neg-HC46 Treatment:healthy control RAW_FILE_NAME=neg-HC46.mzML SUBJECT_SAMPLE_FACTORS - neg-HC47 Treatment:healthy control RAW_FILE_NAME=neg-HC47.mzML SUBJECT_SAMPLE_FACTORS - neg-HC48 Treatment:healthy control RAW_FILE_NAME=neg-HC48.mzML SUBJECT_SAMPLE_FACTORS - neg-HC49 Treatment:healthy control RAW_FILE_NAME=neg-HC49.mzML SUBJECT_SAMPLE_FACTORS - neg-HC50 Treatment:healthy control RAW_FILE_NAME=neg-HC50.mzML SUBJECT_SAMPLE_FACTORS - neg-HC51 Treatment:healthy control RAW_FILE_NAME=neg-HC51.mzML SUBJECT_SAMPLE_FACTORS - neg-HC52 Treatment:healthy control RAW_FILE_NAME=neg-HC52.mzML SUBJECT_SAMPLE_FACTORS - neg-HC53 Treatment:healthy control RAW_FILE_NAME=neg-HC53.mzML SUBJECT_SAMPLE_FACTORS - neg-HC54 Treatment:healthy control RAW_FILE_NAME=neg-HC54.mzML SUBJECT_SAMPLE_FACTORS - neg-HC55 Treatment:healthy control RAW_FILE_NAME=neg-HC55.mzML SUBJECT_SAMPLE_FACTORS - neg-HC56 Treatment:healthy control RAW_FILE_NAME=neg-HC56.mzML SUBJECT_SAMPLE_FACTORS - neg-HC57 Treatment:healthy control RAW_FILE_NAME=neg-HC57.mzML SUBJECT_SAMPLE_FACTORS - neg-HC58 Treatment:healthy control RAW_FILE_NAME=neg-HC58.mzML SUBJECT_SAMPLE_FACTORS - neg-HC59 Treatment:healthy control RAW_FILE_NAME=neg-HC59.mzML SUBJECT_SAMPLE_FACTORS - neg-HC60 Treatment:healthy control RAW_FILE_NAME=neg-HC60.mzML SUBJECT_SAMPLE_FACTORS - neg-HC61 Treatment:healthy control RAW_FILE_NAME=neg-HC61.mzML SUBJECT_SAMPLE_FACTORS - neg-HC62 Treatment:healthy control RAW_FILE_NAME=neg-HC62.mzML SUBJECT_SAMPLE_FACTORS - neg-HC63 Treatment:healthy control RAW_FILE_NAME=neg-HC63.mzML SUBJECT_SAMPLE_FACTORS - neg-HC64 Treatment:healthy control RAW_FILE_NAME=neg-HC64.mzML SUBJECT_SAMPLE_FACTORS - neg-HC65 Treatment:healthy control RAW_FILE_NAME=neg-HC65.mzML SUBJECT_SAMPLE_FACTORS - neg-HC66 Treatment:healthy control RAW_FILE_NAME=neg-HC66.mzML SUBJECT_SAMPLE_FACTORS - neg-HC67 Treatment:healthy control RAW_FILE_NAME=neg-HC67.mzML #COLLECTION CO:COLLECTION_SUMMARY Informed consent was obtained from all subjects in this study, and all CO:COLLECTION_SUMMARY experiments were performed following the approved guidelines. 67 plasma samples CO:COLLECTION_SUMMARY were collected from individuals diagnosed with ankylosing spondylitis (AS), CO:COLLECTION_SUMMARY while 67 healthy subjects (HC) provided corresponding control samples. All CO:COLLECTION_SUMMARY samples were obtained from General Hospital of Ningxia Medical University. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Without treatment, serum from disease group and healthy control group were taken TR:TREATMENT_SUMMARY respectively. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A volume of 50 μl of each sample was transferred to an EP tube, followed by the SP:SAMPLEPREP_SUMMARY addition of 200 μl of extract solution (acetonitrile: methanol = 1:1, SP:SAMPLEPREP_SUMMARY containing internal standard mixture). Then, the samples were vortexed for 30 s, SP:SAMPLEPREP_SUMMARY sonicated for 10 min in an ice-water bath, and incubated for 1 h at -40 ℃ to SP:SAMPLEPREP_SUMMARY precipitate proteins. Subsequently, the sample was centrifuged at 12000 rpm for SP:SAMPLEPREP_SUMMARY 15 min at 4 ℃, and the resulting supernatant was transferred to a fresh glass SP:SAMPLEPREP_SUMMARY vial for analysis. Quality control (QC) sample was prepared by mixing equal SP:SAMPLEPREP_SUMMARY aliquots of the supernatants from all of the samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters XBridge BEH C18 (100 x 2.1mm,3.5um) CH:SOLVENT_A 0.1% formic acid CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT The gradient elution set as follows: 90-50% A from 0 to 1 min, 50-20% A from 1 CH:FLOW_GRADIENT to 2 min,20-2% A from 2 to 7 min, 2% A from 7 to 9 min, 2-20% A from 9 to 11 CH:FLOW_GRADIENT min, 20-50% A from 11 to 12 min, and 50-90% A from 12 to 13 min. CH:FLOW_RATE 0.2 ml/min CH:COLUMN_TEMPERATURE 30℃ #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS he LC-MS/MS raw data (.d) were initially transformed into mzXML format using MS:MS_COMMENTS ProteoWizard. Subsequently, an in-house program was employed, which was MS:MS_COMMENTS developed utilizing the R package with XCMS, for peak detection, extraction, MS:MS_COMMENTS alignment, and integration. Thirdly, metabolite annotation was performed using MS:MS_COMMENTS an in-house MS2 database (Biotree DB) with a cutoff of 0.3. To facilitate data MS:MS_COMMENTS analysis, a series of preparations and data management were conducted based on MS:MS_COMMENTS raw peaks, encompassing the following steps: (1) elimination of noise by MS:MS_COMMENTS filtering a single peak to remove noise; (2) retention of solely the peak area MS:MS_COMMENTS data with a single group of null values less than 50% or all groups of null MS:MS_COMMENTS values less than 50% by filtering a single peak; (3) utilization of the MS:MS_COMMENTS numerical simulation method to imitate the missing values in the original data MS:MS_COMMENTS and fill them in with one-half of the minimum value; (4) normalization of the MS:MS_COMMENTS peak area by the standard. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples pos-AS1 pos-AS2 pos-AS3 pos-AS4 pos-AS5 pos-AS6 pos-AS7 pos-AS8 pos-AS9 pos-AS10 pos-AS11 pos-AS12 pos-AS13 pos-AS14 pos-AS15 pos-AS16 pos-AS17 pos-AS18 pos-AS19 pos-AS20 pos-AS21 pos-AS22 pos-AS23 pos-AS24 pos-AS25 pos-AS26 pos-AS27 pos-AS28 pos-AS29 pos-AS30 pos-AS31 pos-AS32 pos-AS33 pos-AS34 pos-AS35 pos-AS36 pos-AS37 pos-AS38 pos-AS39 pos-AS40 pos-AS41 pos-AS42 pos-AS43 pos-AS44 pos-AS45 pos-AS46 pos-AS47 pos-AS48 pos-AS49 pos-AS50 pos-AS51 pos-AS52 pos-AS53 pos-HC1 pos-HC2 pos-HC3 pos-HC4 pos-HC5 pos-HC6 pos-HC7 pos-HC8 pos-HC9 pos-HC10 pos-HC11 pos-HC12 pos-HC13 pos-HC14 pos-HC15 pos-HC16 pos-HC17 pos-HC18 pos-HC19 pos-HC20 pos-HC21 pos-HC22 pos-HC23 pos-HC24 pos-HC25 pos-HC26 pos-HC27 pos-HC28 pos-HC29 pos-HC30 pos-HC31 pos-HC32 pos-HC33 pos-HC34 pos-HC35 pos-HC36 pos-HC37 pos-HC38 pos-HC39 pos-HC40 pos-HC41 pos-HC42 pos-HC43 pos-HC44 pos-HC45 pos-HC46 pos-HC47 pos-HC48 pos-HC49 pos-HC50 pos-HC51 pos-HC52 pos-HC53 Factors Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:Ankylosing Spondylitis Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Treatment:healthy control Octadecylamine 0 895.2877333 1329.488969 1247.967628 799.0070863 993.0796733 725.2675917 829.6960082 930.8366385 812.9645139 913.8573888 770.7464895 668.4453929 636.3758405 1021.15602 1079.451452 912.0160995 901.0418468 872.9301248 731.2605768 914.0751531 705.5876196 909.9868238 728.048433 782.0000497 899.4181509 791.7296893 733.537251 733.3886719 736.7176321 635.586316 701.1838337 931.0185813 641.7890264 942.9371465 768.1672927 837.7003079 814.3187442 771.5604463 780.7982578 690.2315916 645.8867429 637.3159072 903.9074843 665.0666687 728.6431876 765.7943434 817.3364926 944.4418703 969.3192504 991.6784322 888.289479 900.7244969 47.62513984 151.9197177 225.5102175 301.5538394 316.0306558 261.3811549 239.3892128 325.5774068 146.1976035 247.0329989 321.9262036 310.1962244 301.2571373 9.260747822 361.3766705 322.9333579 325.8743396 350.9914125 395.2996259 324.7781693 329.3228298 389.1281561 297.2319648 418.759786 369.8247919 336.608827 349.6918686 370.1047339 393.6730483 326.0501818 421.0368746 338.5667973 402.2919023 333.5155864 525.1227728 386.4201878 309.5526634 333.2596816 318.0415913 379.0569076 364.1047028 307.7483278 379.5732115 290.1265851 389.5334375 347.0271696 413.8876705 275.4324409 444.8632035 0 247.0754498 413.5389713 400.8089667 Hypoxanthine 132.2261492 61.68725008 87.09995188 9.886903599 0 15.14170107 31.14321653 25.59732179 60.11718269 47.3611332 51.46829374 23.34939187 53.71035956 6.810706084 11.84062465 46.70834174 31.37797252 70.77125194 105.8551655 55.24874686 112.4458724 91.58657374 42.57764958 43.76053631 70.84105066 137.1448735 64.26288266 6.239461991 24.74565052 72.92539373 6.077437834 18.48750443 9.545823459 70.23634109 1.795684626 13.91687769 57.59744345 7.293912672 0 36.22301302 61.84973903 35.29625148 29.53186388 13.70265603 21.30276292 11.18320161 65.03115688 12.45552975 13.89678925 85.28475225 17.03378027 22.30193622 51.61888379 1.432070247 4.056592184 1.932472218 3.061965691 9.965114393 6.198532452 3.789798081 6.493151099 0 10.44522921 4.473879375 5.518010579 7.410957395 56.73506434 2.470758668 7.525994092 1.847039662 2.062252907 4.388636193 7.537632337 7.538141675 4.962579396 4.171342908 1.604099419 4.114141759 6.607599929 0 0 7.367513626 1.394075701 3.794579009 5.904561169 4.791264503 4.522435011 7.588179135 4.02700287 4.328575431 4.377252076 7.524131903 1.41537696 4.291786632 1.73834181 4.137464826 24.82341584 10.68635576 0 0 5.980367114 13.05634532 79.87857145 0 10.48017046 5.898790439 Pipecolic acid 14.30363746 19.14402287 21.03089593 13.54793679 14.01440543 20.41277098 9.711658934 26.94715767 25.78595398 19.77827193 16.13106239 37.35714469 31.55481603 23.53615617 24.30090801 23.65759518 33.60089885 12.39153909 25.65760723 11.13286372 26.23317376 33.19435793 19.270907 23.84754454 15.34093793 16.76031399 16.23480117 21.85322136 19.85974013 19.60729629 19.33306606 27.82118754 25.60225726 18.07062172 19.772913 23.56261623 27.55599926 37.83579211 26.37462954 27.79761695 25.31046809 29.31501979 25.89451289 29.79677989 24.46518319 22.71359569 12.33155894 26.16952414 42.01273359 35.95687952 24.36586971 33.33009545 33.57787961 26.43167439 25.65165336 39.13711061 26.0408874 27.92580111 29.34232966 37.28006767 32.73327119 36.11720287 34.73708829 11.4904136 45.92974871 21.09527723 16.75460323 13.23638366 29.45360472 18.90991986 17.47098958 24.2322429 27.85167006 29.2491973 44.07752908 20.42802621 47.20736401 31.81794511 32.72289786 26.71619638 22.06038322 25.00371386 33.49173086 32.85303648 25.33783356 27.61997679 19.10506368 23.16153403 27.44501563 20.54156797 44.55212087 27.19466929 14.1045349 28.70839963 30.93589042 28.86177494 40.68005861 30.55290026 17.32454951 26.68784062 50.37942338 29.99748757 3.680574427 31.81993532 28.01157178 40.92426134 Pyro-L-glutaminyl-L-glutamine 3.719157291 31.54167476 8.65673969 8.094885103 536.3465489 88.6854221 130.8587439 213.2356022 54.05668543 143.9628924 165.3116855 326.6643792 304.6079474 196.3260258 190.7447785 269.0826415 199.6361117 114.6696134 214.5629251 314.253011 246.1706132 306.4994277 253.9900781 138.9147201 154.9250016 287.4279854 183.2257426 476.0820747 202.7428933 171.4273973 142.2017242 216.9481411 272.0867305 371.404507 178.7717141 309.9816818 176.2212059 369.6002529 390.1104646 243.9536335 172.5179957 205.2636987 185.2441561 248.9975745 188.0600513 96.05506685 169.5311252 630.3771629 811.068705 153.4650996 135.7791154 167.0986498 208.4483787 420.730705 250.9530219 204.3611768 228.113053 149.5593052 314.6458029 379.4479586 306.9100811 301.25453 265.7549249 328.5176681 244.2493749 361.5028132 0 48.7898079 255.4593534 376.9705352 289.7157235 340.1772076 277.8677803 292.8995215 271.6294287 377.0245308 174.286648 507.8672255 317.0269366 350.9887774 353.2116403 294.576315 343.1098877 439.5263256 432.7129792 447.1176807 392.6042207 425.0969059 367.2213738 361.8100311 410.3047482 255.4735459 271.9808798 327.0864225 569.1824986 471.8866479 363.9308812 540.8447729 341.4242157 522.2792333 450.6007017 336.3553011 0 217.4898574 310.6783179 319.9136456 LysoPE(16:0/0:0) 0 13.74787997 7.402646516 3.711206233 17.04664219 0 29.97517265 67.73802082 0 31.885561 28.38183983 26.4214846 103.7010015 51.71249317 36.04437163 19.51940502 25.81788051 25.40360412 40.55458371 23.61587872 41.16752967 36.37148987 36.46530741 21.5160532 32.38332165 15.83489739 31.99191223 24.3444047 47.67229623 29.4845378 11.79633071 31.50526272 38.33121556 36.03551337 19.77023353 24.82139618 38.71220457 74.9599192 27.1948948 34.76557383 46.72629876 81.72324768 35.894642 42.64227052 67.13489203 47.13926971 23.65279505 27.94834707 48.50972212 69.48011322 36.45968994 57.78725842 47.03862066 58.41066156 26.35200758 18.01784276 36.18362328 40.44436746 89.89789328 70.50395858 59.48878428 75.44615788 27.4205054 50.57336498 28.7401593 38.88319963 0 94.13898099 34.71675321 53.66715994 31.12149703 41.82818502 44.52066571 57.11839153 51.54240073 19.75092051 42.972322 48.32008492 32.78348248 49.51191992 49.3576652 33.31998856 47.38830032 62.46115077 65.09779967 32.86110323 54.97990788 41.98012188 36.99062653 66.16524368 67.58985939 24.65174835 27.83728163 54.12657237 77.59101 52.3727578 30.53778738 74.33306644 62.82977389 60.80221716 64.88446713 39.2064744 0 44.23946971 68.92566485 37.37240048 PC(16:0/16:0) 0 0 2.120106591 89.70791427 36.11010314 25.78883959 35.82116546 69.76617809 34.4994082 64.63958298 14.61050404 39.70717372 21.158748 21.59578246 162.0364186 70.30708338 39.17780902 39.04320249 36.60931391 48.10479795 22.29133646 57.29365888 19.85265805 29.09148422 150.6368701 34.70676755 29.98577558 23.71490085 23.97774329 23.88335184 70.81438352 44.47266867 39.76790233 47.79288641 32.88076603 4.332803192 50.31044259 25.29952038 8.972252858 69.01546594 67.04394979 19.27121527 21.10360451 204.434907 39.00559864 29.13420033 50.66155032 15.22023124 40.85518413 7.546256647 28.04295922 13.33429738 39.04516051 0.438037336 1.870442657 4.689524666 3526.315774 2907.026381 2901.401178 2350.651468 4368.916222 2826.866197 3459.545936 3285.999268 3641.376065 8487.056356 4698.58933 2888.772083 5.533306338 790.1927733 3460.762282 5122.007624 2844.133683 3947.136538 3882.07481 3315.260227 2362.07644 4025.804101 3974.516831 3789.721581 2037.799082 5542.416441 4918.538971 290.9660177 3545.532201 3118.943271 4411.504176 3519.455222 4249.639447 2553.372188 4056.710999 3253.341126 5120.611649 2521.26828 2937.279837 3060.520694 3544.973049 2313.584572 2636.7149 5576.977025 4688.16361 5775.380437 1719.031848 2867.373167 5.65174753 1179.192219 L-Carnitine 1024.345477 244.1577785 440.9583558 401.0520027 486.6143943 424.0544158 461.9664094 464.2972304 260.4302455 334.8401177 583.3392755 483.6124824 636.9886151 514.7945198 1057.60346 340.9724538 816.8743167 499.3556393 195.6393415 554.6289424 481.8231887 436.744206 517.1069747 574.7920193 748.7647698 582.5528769 910.7059137 563.3297117 1087.178412 756.9144324 544.9501267 396.202941 671.6813118 364.2111783 678.1244496 277.2774611 721.467252 287.3192971 616.9911728 379.7120087 571.93254 614.1997606 745.7480497 764.0768005 562.6909948 458.9085328 520.3375586 319.4130417 592.3045809 531.9872863 592.9573489 267.406035 641.13729 265.3395024 264.3989523 493.0453707 343.0683915 354.9004845 382.5446882 346.1674997 643.1366926 252.5561581 320.9394276 461.862733 641.9413211 583.2539676 21.96586733 386.4604622 411.4515496 346.2725383 298.9532667 600.0117489 322.0607807 323.3965288 272.3088073 553.0136212 385.6608778 302.1606003 252.5560809 285.2603664 283.6282239 392.6625741 364.3445654 569.4166561 539.0708397 493.6728526 408.2418746 372.5754892 441.6622455 376.6230717 489.4464554 502.7921948 318.9730435 622.6458541 370.6930252 476.3928063 398.4014848 481.3775786 264.5237479 319.7118572 378.9510376 397.9748326 0 450.6611768 213.8065113 567.3743721 L-Gulose 334.3637293 6.657413298 60.48364344 73.76184465 7.806917664 22.25989702 32.50070778 8.430569574 100.1607714 40.33198817 19.32273907 36.4294873 12.78761892 46.86294053 1.833607678 1.462756291 12.30318044 8.862227626 15.30735372 1.116970028 9.966010608 2.860760436 11.56630385 8.648812839 69.83117839 3.054865861 15.77685441 7.428598558 78.03485364 20.3688976 5.464400655 15.32695381 64.74550444 3.699741479 114.9223679 18.88056479 51.09573818 41.84807277 7.056971757 4.164135123 19.26288 25.6678778 44.23000843 48.94151549 50.58376497 64.57248248 31.33794367 7.533971778 11.95283119 2.000207915 52.87761535 11.09760682 41.59350162 41.80228099 41.40721348 33.8257135 32.37599801 34.71263781 24.00774682 50.13970703 62.78753809 25.72230519 33.05746514 43.84951845 44.90747581 42.28562243 15.80338769 43.81200765 26.18291349 40.37942363 32.09782733 63.11919186 43.69955267 50.40293178 40.54224085 45.50578836 31.26413061 49.72686698 47.91222926 50.36017478 49.04009058 53.73468554 35.52047427 46.41046392 44.33672126 28.85423233 30.67038475 31.88792851 40.01986562 42.85298727 103.34216 29.2383784 48.51928736 43.41962586 37.09590606 45.62690836 21.03761005 58.34709114 53.23568894 42.91109039 33.16452996 41.58184564 3.664769764 38.43466876 75.2395211 35.61455925 3-Amino-2-piperidone 133.2823778 24.75804441 34.58093121 29.88148065 6.03575828 9.307940973 5.238314515 5.863763693 4.740929756 9.652461076 7.711888492 7.425572806 4.616383113 5.818703882 7.217082908 11.9036577 1.658883701 7.054238261 7.303929314 3.627269031 1.797591699 3.501059696 2.655820281 4.481571502 4.419975544 7.608585359 6.893621886 2.487397027 8.53419781 5.20526273 8.709854849 0.890806009 5.837723368 6.742108907 5.438389094 6.153904775 4.593204718 8.251102668 6.021280243 3.530704091 1.22572482 3.196520901 8.353080723 14.22302596 7.910014047 8.94449895 6.330020184 8.637430299 8.094643121 4.831135256 12.65443909 10.15712211 7.432726216 17.48792051 10.91214711 19.07458158 21.20873379 20.10215211 18.42327052 15.66125334 21.00763825 18.58771516 15.07722842 13.46720032 13.25632995 6.854096788 54.53542063 6.042748944 9.837346662 14.45209221 6.785944642 14.13488273 9.944879474 7.522295285 10.72344481 8.286719227 11.37202709 8.141139197 10.10293958 7.658962576 10.33024019 4.117191315 11.72227831 5.51270762 8.603077925 9.750089695 9.208051905 8.465728119 9.877809457 7.778928002 10.91454804 8.681196713 13.68599145 13.62994714 7.730785438 6.434515534 10.52027793 7.734100281 13.08047763 7.283629695 9.867601704 17.86143071 82.888534 5.504171991 13.24913147 10.59910266 threo-Syringoylglycerol 34.95738536 72.37070544 52.78929941 51.5749842 42.56307234 55.37087532 54.16874547 39.75765035 77.38772212 98.8974219 66.20331083 51.82695117 51.41731719 117.290196 45.18738263 52.7368046 62.36375318 92.90110397 39.14190472 29.25814039 47.52434424 37.6356299 46.30280355 69.05790138 55.13721624 45.06043076 33.37532333 63.6972495 9.248648753 17.3548766 1.038530235 1.769338119 18.66270712 5.736693342 80.70996301 50.72376911 0.023608112 46.75292974 2.090638265 22.23597264 7.302523674 30.09407409 9.957772694 74.02113885 80.70032608 47.59258523 0 76.63402168 48.88138951 54.40924939 35.35200303 53.79536842 59.28162741 49.04136764 3.30662599 4.744342431 7.693801104 1.894013003 0 6.823744 0 1.21258245 12.83222152 5.267123443 7.705719906 44.87157365 0 3.983912729 0.791426837 14.63049516 0 0 0 9.99309362 9.142749919 29.52908938 10.26682 0.762791053 4.160862335 0 0.364916637 6.442468236 2.757368047 6.272863514 10.39480479 10.6698963 0 12.15391566 8.262585511 1.526496258 6.904172718 1.769397008 0 3.553330861 5.677775264 10.229748 0 10.8282329 2.936176756 4.257656855 2.294565374 7.918794466 0 9.050094828 5.605749983 11.18144558 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 42.49924111 98.98718208 75.29567347 59.11389626 67.058425 100.4110955 83.10833937 65.70879277 99.15370012 174.8823046 93.92278532 60.97650082 78.87314115 204.8605774 61.88301627 85.0776079 94.19090403 165.1086324 84.82057278 49.23100862 88.79674914 52.37675123 58.32874534 112.7956566 69.24098198 65.76329907 73.86796952 122.5759244 26.08731452 4.389422686 9.746650238 16.02805531 47.51403731 12.19104467 167.028849 110.9649047 21.10359292 112.6617112 23.81839978 60.91239607 34.65802802 70.81484036 26.29223262 154.9416305 165.1303141 91.90607547 8.791830894 121.2546604 116.2642622 127.3907058 90.00541815 91.1067332 121.32097 61.40957895 1.117162285 0.59481806 1.907328117 0 0.754625281 8.18313929 1.239582862 0.649019882 3.121418326 0 2.723472315 19.44983019 3.57644541 0.019256642 1.82391687 2.122647068 0.061874348 0 0.076172818 0.666643633 4.413105323 10.14080927 6.241497573 0.023734743 1.535308489 0.004115402 0.000564898 1.914691916 0.615441244 2.576161142 2.938286898 1.96683954 0.83281745 4.246564324 1.965358802 1.121849475 4.614406766 0 0.014311702 3.972594883 2.439555256 3.548039889 0.658256264 2.128860582 0.001112947 2.391636106 1.680524709 3.354856059 0 1.716929134 1.330165202 6.568938637 Phytosphingosine 6.121587564 31.2565249 14.18300015 21.06174692 22.64340101 38.07236164 29.09385182 27.97750099 36.1202151 33.59306015 40.28001819 24.79627246 30.97356831 31.30706858 41.00646151 46.93191825 46.85311573 33.61847973 32.2633204 30.97789616 42.26435859 34.09600781 34.62323904 33.32715067 40.61944777 42.51677204 43.27818245 39.10281905 46.29714788 31.53598397 25.78624959 36.18982356 45.87557449 27.4397968 39.78828659 35.36792046 44.24793867 39.18397276 43.49081964 39.90910814 26.81726148 34.03305467 31.59581185 47.59958465 29.93601969 35.56723161 46.43415775 47.78637735 53.68671863 39.02564595 44.17339473 47.7914334 39.81817876 7.109395526 17.91789402 29.41291381 25.83871367 34.0487287 25.27200025 24.35681304 28.65494872 1.249425984 24.67596577 29.253121 27.12332771 33.3258732 0 31.28713132 36.07123497 34.44475224 37.89928673 21.94454331 31.15539514 30.40123815 36.44108873 29.01464419 32.68799484 23.9433582 30.34310699 27.21361225 24.6180362 36.23993955 27.79276791 40.15486327 24.52679458 32.58105891 24.23016906 39.97476296 25.47250217 27.91366764 23.34444522 30.23815524 26.43426148 30.68346416 23.70088935 25.58574385 21.47443544 32.09067736 40.51095049 38.60864411 29.16103332 31.03151353 0 24.92580252 31.30173834 25.94878766 L-Tyrosine 20.53791886 0.26375223 0 2.3620546 5.538843806 6.944809564 2.670824629 6.733023402 5.211761816 7.610579221 20.72161483 17.32874822 16.23133131 9.606061793 8.590594239 17.28582822 2.691577914 2.950951364 12.04364279 11.39104979 24.46266839 14.47201159 19.94166301 2.411130546 3.064972316 4.36568955 10.13363169 4.953195185 10.77799961 8.810884128 12.93402266 13.33356313 11.03568995 8.60028435 20.18664996 27.31165057 1.421094601 17.89314212 17.79063743 16.73578207 8.579581361 17.53662415 8.922263793 4.603855895 2.792399933 2.099710692 8.565846141 10.20099257 9.810169824 18.89587046 11.79082137 20.49655708 10.5775762 1.704081178 15.80056214 18.10157181 12.15950309 29.45785073 16.34545171 22.15587744 13.11125883 28.28264716 14.58806512 8.666338531 9.026266771 21.83361452 0 4.863999691 18.87362261 20.27216894 18.7988037 15.54864281 13.2025272 19.86765557 17.96891619 7.589259684 43.83859564 36.56281169 20.12839914 16.33282696 21.84708832 18.03413141 30.15841053 16.99029935 7.0447827 22.71282948 13.69245522 4.254215661 13.83457644 30.12398483 30.59808536 11.18553139 20.71249248 13.33956508 24.01677151 14.29618174 20.78885544 21.25884814 33.86128635 17.50404952 20.60389067 13.67828521 0 4.662791209 25.84056086 21.14370205 PC(20:3(8Z,11Z,14Z)/20:1(11Z)) 417.003623 150.306218 361.6139869 296.8000352 147.9140888 241.6538859 227.4546632 233.8331148 285.2640658 253.4903583 235.1691643 254.6315458 186.8527875 216.8671718 261.4196876 171.012068 210.3982629 243.4160289 172.8533983 121.2923411 45.26829393 117.1420644 204.9032958 126.1395144 305.1339511 74.34483871 170.4729393 209.7696198 232.4549124 168.0223375 208.5483519 215.6708844 327.1297306 187.7182995 245.9539591 161.2587635 210.5616018 269.3630214 235.5327759 107.038354 101.843659 167.0110777 190.773855 280.4276502 210.5434841 306.1193786 128.2953993 252.4438644 280.896298 261.0387554 227.2038406 245.4240565 240.0834492 140.7944163 160.1205513 182.7789962 204.6878215 153.9745824 205.0618049 219.3143441 222.07008 98.36442637 199.5071349 217.9731527 212.2364113 188.9894508 0 216.1732972 150.4693347 210.7937038 176.6439432 237.9529776 206.3765496 212.4890668 214.2917117 184.0255339 98.51012104 201.536316 191.0979097 211.0574586 196.5592227 201.9300091 156.8604887 191.4863936 199.3451356 175.4058662 196.1408181 253.0920495 180.1750985 141.0760257 179.0542836 172.0449824 198.4902913 204.7824755 177.2756901 185.3566124 175.7746099 183.9120639 175.1261346 206.0510703 187.5820881 162.3144735 0 148.4528792 188.2944877 177.3147114 (±)-Tryptophan 0 2.02743432 0 0.742963911 2.828661364 5.857273804 17.84858313 1.785436495 6.298538606 3.866176694 6.271495623 7.330070501 2.765742546 17.51407524 10.60362992 6.514836552 7.027085038 1.267011022 5.868147586 2.955917077 32.90875815 2.340033229 1.815254607 12.1227529 0 1.792496197 7.438506346 0 8.623594833 1.934905591 5.627821527 4.242700093 3.158083123 1.702272227 4.69255606 3.914866802 2.126490988 5.878130834 81.83115489 6.155005694 8.032506147 12.98149232 3.310641199 14.55144118 4.764894205 4.564950248 0 7.574783904 2.930937084 4.019755739 5.409900894 9.344045063 10.06746629 8.819170099 13.47227549 10.5559065 10.32613272 10.93400842 11.23058894 5.313019276 4.585626588 2.556605002 54.05690698 12.95459626 17.3748404 3.648585133 8.819074035 12.25426207 3.910300745 5.27135796 8.34765135 10.24504444 10.39059572 6.943299337 10.46821135 6.932067323 7.278375988 7.621326516 8.552284839 6.935746571 10.01346318 2.836854021 6.851004818 8.54618615 11.39708147 10.29886033 15.35099942 6.658232707 7.016052759 8.9605619 2.191135068 6.465072985 4.456896379 7.187531485 3.075918734 28.97662187 14.56855921 3.706383815 24.40282467 0 11.7436788 8.161371429 0 8.84581701 9.090287 7.658420606 Betaine aldehyde 691.0426386 204.6800563 273.7128491 317.7716126 205.4787636 194.2973177 117.2286968 111.9674316 110.8355786 71.57795858 61.02648965 66.15601389 42.03387355 35.61548969 40.44627845 43.65651474 34.79156617 33.1238656 29.508962 18.72107292 20.12211216 21.43104837 19.69970477 15.10932964 23.35303082 29.54680931 18.06380858 11.29593328 12.16698026 20.19852693 6.275434036 18.59005726 16.27604729 14.99382333 21.00278298 12.69541872 19.00167505 16.49908886 13.97829106 10.78228925 9.34644364 6.666118669 8.511931846 11.07428841 9.533092975 7.760106329 14.30900176 5.125412595 19.59521117 14.62783117 11.45498338 9.6585959 6.762835553 1.738572545 0 0.836820729 3.404703571 5.402799011 6.817707917 23.71194687 31.50798328 37.38227521 39.30174162 59.90094067 67.1088295 66.75556004 239.2786236 103.003768 66.16629782 71.99815661 58.30531512 66.77413781 82.32790667 58.61235249 58.91964324 56.96691513 71.67404372 54.71805999 70.54031598 38.67047384 47.47788612 61.05766944 53.24759582 51.2830193 48.57285017 48.25102431 42.13554778 35.22324026 27.5891651 18.86087786 31.10528007 27.85858153 46.06024456 79.33643477 58.21687162 46.26919399 43.01661762 35.16515883 33.42153032 35.15842421 28.70563024 39.19388307 145.8092486 46.62440834 51.2044975 35.64758886 1-Methylnicotinamide 132.2261492 61.68725008 87.09995188 9.886903599 0 15.14170107 31.14321653 25.59732179 60.11718269 47.3611332 51.46829374 23.34939187 53.71035956 6.810706084 11.84062465 46.70834174 31.37797252 70.77125194 105.8551655 55.24874686 112.4458724 91.58657374 42.57764958 43.76053631 70.84105066 137.1448735 64.26288266 6.239461991 24.74565052 72.92539373 6.077437834 18.48750443 9.545823459 70.23634109 1.795684626 13.91687769 57.59744345 7.293912672 0 36.22301302 61.84973903 35.29625148 29.53186388 13.70265603 21.30276292 11.18320161 65.03115688 12.45552975 13.89678925 85.28475225 17.03378027 22.30193622 51.61888379 1.432070247 4.056592184 1.932472218 3.061965691 9.965114393 6.198532452 3.789798081 6.493151099 0 10.44522921 4.473879375 5.518010579 7.410957395 56.73506434 2.470758668 7.525994092 1.847039662 2.062252907 4.388636193 7.537632337 7.538141675 4.962579396 4.171342908 1.604099419 4.114141759 6.607599929 0 0 7.367513626 1.394075701 3.794579009 5.904561169 4.791264503 4.522435011 7.588179135 4.02700287 4.328575431 4.377252076 7.524131903 1.41537696 4.291786632 1.73834181 4.137464826 24.82341584 10.68635576 0 0 5.980367114 13.05634532 79.87857145 0 10.48017046 5.898790439 Indoleacetaldehyde 444.204002 637.6329603 662.9013412 358.5530974 1467.195987 1709.333488 1486.208188 2023.556653 2118.764273 2002.561826 2833.810603 2255.47217 2362.589618 1986.257951 2419.70474 2787.653273 1865.46701 1969.189324 2924.96116 2618.957632 4371.102984 3044.614316 3273.390767 2358.352973 2111.24745 2645.719466 2741.365773 3016.946388 2107.480145 2505.204647 2333.113072 2801.118683 2678.46279 2805.243304 3400.001738 3710.778163 2256.772261 2371.478881 2672.052281 3381.818245 3048.369435 2266.078972 2320.540508 2542.111472 2014.907467 1897.436646 2800.90983 2310.445094 2525.170856 2236.078946 2695.59859 2658.547475 2369.262756 927.2421153 1863.92566 2801.378077 2390.122856 3054.967698 2252.071866 2148.651686 1851.333789 2202.664056 1780.18125 1511.632191 1418.921288 1981.544667 134.7032422 1056.714223 2155.989202 2101.088546 2200.106794 1618.961149 1911.882477 2020.905222 2358.582943 1621.566704 4315.233626 2209.22245 2351.534639 1817.438201 1847.664586 1747.993595 2577.099015 2252.513019 1674.000933 2146.91525 1732.380558 1639.877453 1652.612496 3116.087262 2417.253483 1995.861766 1833.102691 1768.046452 1895.669086 1737.628874 2483.586471 2667.428741 3156.946126 2314.970019 2425.149564 2237.372695 96.88210036 1074.807182 2469.275204 2886.789623 4-Hydroxybenzaldehyde 76.03476209 19.55320029 15.18639557 16.75240024 1.212685967 20.0828828 1.939145156 13.2766855 13.23655227 18.10600787 11.1027817 9.844663101 8.106991844 8.131696723 7.404257742 10.5464477 13.43709276 12.39682914 8.707180299 8.320070602 7.630140876 4.414869871 10.24136403 4.18661003 13.4645534 15.8027351 8.409959659 9.599088517 5.5291123 9.510039172 5.624256074 4.140595108 10.41392572 4.357091064 6.765427822 6.337374482 6.835788193 8.802826548 6.658524075 6.201961145 3.494508533 0 3.813711551 5.997732055 3.123091072 4.084746029 2.440029773 3.557677699 11.90231166 13.70764943 2.672802239 1.867408305 10.35159676 14.68259421 4.608068314 4.634860686 7.279502926 8.631867157 5.900422417 10.2967553 12.68251048 13.61643199 10.82825904 18.06265703 16.31916182 18.7056022 89.15586027 22.30372136 11.81025023 18.38749828 16.20006645 16.64139951 14.26831027 15.24359089 19.17988992 23.71307159 10.51113497 14.25156345 19.446995 18.66711399 18.49722952 18.16522298 20.25292589 17.13264299 14.10521679 16.89461169 9.086750061 13.80252224 6.498894891 9.726208545 12.67952817 9.415206041 16.12236323 19.69650733 13.77198493 5.009340333 13.11193717 10.95092155 10.24888161 2.609663492 16.24238983 20.86347254 84.42351064 20.04195283 13.88013594 9.30551779 2-Benzofurancarboxaldehyde 178.4563632 71.53330473 70.68222422 117.5507188 93.15007442 71.48706121 66.28287321 72.13725125 79.4429716 63.13059566 47.17974673 45.82169392 58.06651108 46.99076882 65.04267251 61.32474707 73.46343187 52.45130552 48.35444616 58.82628102 48.97418507 49.94614629 65.68858331 54.29076642 54.29498099 55.13005763 56.63765261 57.55100982 50.60288423 42.91881434 44.72802788 52.74522674 50.82295943 42.10159154 59.35601736 50.64848134 51.20258417 57.21584801 47.58026006 45.41631459 46.77985723 36.85223151 34.72719788 51.9493874 39.79132058 38.29181368 52.2672843 47.56666749 53.06215936 70.67456033 55.26551941 48.35722027 45.45988066 3.852941676 3.898963611 5.024261689 18.20091905 23.0707359 30.76110207 38.59758606 37.6148588 40.21806717 42.19196987 54.36360154 56.0735547 53.37248765 262.8168852 60.64102566 77.25445865 54.88718873 54.02444435 51.66851857 55.16180915 56.79104268 51.91831976 39.42161104 60.6960001 51.87320013 68.10451568 68.88136871 49.8328842 49.13236601 40.07139763 62.75089083 48.40480635 52.06625863 50.86011883 64.54700479 41.54773284 44.93321295 48.04846457 44.33273487 53.07623474 60.65212815 57.93766553 56.32234757 50.1737593 53.02242936 58.45504183 49.15455586 38.94625691 73.22408097 203.0224355 35.67121625 48.72750374 47.47113393 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Octadecylamine Hypoxanthine Pipecolic acid Pyro-L-glutaminyl-L-glutamine LysoPE(16:0/0:0) PC(16:0/16:0) L-Carnitine L-Gulose 3-Amino-2-piperidone threo-Syringoylglycerol 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone Phytosphingosine L-Tyrosine PC(20:3(8Z,11Z,14Z)/20:1(11Z)) (±)-Tryptophan Betaine aldehyde 1-Methylnicotinamide Indoleacetaldehyde 4-Hydroxybenzaldehyde 2-Benzofurancarboxaldehyde METABOLITES_END #END