#METABOLOMICS WORKBENCH pharmacoanalysis318_20230915_000913 DATATRACK_ID:4320 STUDY_ID:ST002949 ANALYSIS_ID:AN004837 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 NEGATIVE 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 neg-AS1 neg-AS2 neg-AS3 neg-AS4 neg-AS5 neg-AS6 neg-AS7 neg-AS8 neg-AS9 neg-AS10 neg-AS11 neg-AS12 neg-AS13 neg-AS14 neg-AS15 neg-AS16 neg-AS17 neg-AS18 neg-AS19 neg-AS20 neg-AS21 neg-AS22 neg-AS23 neg-AS24 neg-AS25 neg-AS26 neg-AS27 neg-AS28 neg-AS29 neg-AS30 neg-AS31 neg-AS32 neg-AS33 neg-AS34 neg-AS35 neg-AS36 neg-AS37 neg-AS38 neg-AS39 neg-AS40 neg-AS41 neg-AS42 neg-AS43 neg-AS44 neg-AS45 neg-AS46 neg-AS47 neg-AS48 neg-AS49 neg-AS50 neg-AS51 neg-AS52 neg-AS53 neg-AS54 neg-AS55 neg-AS56 neg-AS57 neg-AS58 neg-AS59 neg-AS60 neg-AS61 neg-AS62 neg-AS63 neg-AS64 neg-AS65 neg-AS66 neg-AS67 neg-HC1 neg-HC2 neg-HC3 neg-HC4 neg-HC5 neg-HC6 neg-HC7 neg-HC8 neg-HC9 neg-HC10 neg-HC11 neg-HC12 neg-HC13 neg-HC14 neg-HC15 neg-HC16 neg-HC17 neg-HC18 neg-HC19 neg-HC20 neg-HC21 neg-HC22 neg-HC23 neg-HC24 neg-HC25 neg-HC26 neg-HC27 neg-HC28 neg-HC29 neg-HC30 neg-HC31 neg-HC32 neg-HC33 neg-HC34 neg-HC35 neg-HC36 neg-HC37 neg-HC38 neg-HC39 neg-HC40 neg-HC41 neg-HC42 neg-HC43 neg-HC44 neg-HC45 neg-HC46 neg-HC47 neg-HC48 neg-HC49 neg-HC50 neg-HC51 neg-HC52 neg-HC53 neg-HC54 neg-HC55 neg-HC56 neg-HC57 neg-HC58 neg-HC59 neg-HC60 neg-HC61 neg-HC62 neg-HC63 neg-HC64 neg-HC65 neg-HC66 neg-HC67 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: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 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 Arachidonic acid 23.37916221 4.940545107 16.98420501 31.1480933 48.94823292 24.21847383 30.31655791 30.98608679 9.002811658 30.63011044 23.00928158 47.00417882 40.23799981 32.48856411 21.14035758 21.69762419 28.02868861 21.17245933 43.57909622 36.63813817 55.27237551 17.25092114 45.01763275 17.64774912 56.29950359 40.5315524 48.51750158 48.96387575 74.90487408 42.26707392 19.09978747 32.6713486 21.4509601 52.52375721 29.39892256 25.95869871 58.77394481 48.41113285 31.64387206 31.32198792 18.2960595 52.75542394 30.06444611 20.78516425 10.84430617 51.33576768 49.67173858 56.74067482 45.18342982 37.61153633 33.19637078 87.78699279 32.50461022 24.27585704 37.49982986 32.71078546 34.62072196 30.36538241 32.73346785 54.5513421 38.91960984 42.62176089 30.67938125 26.69836664 20.52228012 34.10209657 30.26523388 121.1774412 53.14001039 50.66707671 22.15967404 31.59916794 65.97782222 60.71194249 76.06429185 86.48560119 52.42852237 28.4136507 50.07028362 46.30175523 45.66161183 37.74010093 55.11858848 30.71533949 60.04502388 53.941945 66.97598414 88.36188493 36.4254768 15.12995126 32.21664596 42.58583492 42.59885125 48.9643461 43.14033221 64.0965832 60.64787063 79.28924083 59.979705 90.51345322 49.99705616 52.20436352 24.50241723 150.0183952 73.68062571 60.08235738 80.01673591 86.41977406 107.9250886 43.78608639 70.68256026 8.278364287 43.3196334 83.96029119 51.74340569 127.067295 67.57112136 56.66439779 117.7206156 75.60136222 67.29083187 52.85772131 106.1629071 75.22816906 35.0009347 72.59559648 55.45256719 50.5595344 82.81421517 75.82452593 91.14610663 40.29433754 47.53053798 49.94452176 Threonic acid 84.21523855 192.5393951 134.6068548 50.46225915 35.02514885 62.3864196 60.28652017 70.65192287 97.56314654 99.310722 82.9547393 72.24726297 96.20697733 49.24433772 57.84613383 105.7663727 106.9098369 118.0578499 103.3527873 103.0725843 187.0613803 147.9862129 82.44016311 77.94037615 102.1853981 226.7550508 76.9333971 55.96660945 42.44945111 98.9840387 28.98813025 51.56389737 54.38151523 110.7061437 33.91351998 51.40158163 71.29107473 54.56718102 39.29082499 85.3195751 81.71716052 112.9235177 55.8553387 61.65827993 52.67860066 63.08347506 78.19326874 72.03493376 52.81639846 138.7188923 46.529708 44.85649793 88.77764156 31.73781842 28.4374643 112.6592311 44.48037446 23.07116846 47.8462248 95.59863931 23.18960704 81.18495482 46.41881853 28.19705031 59.15494016 69.10425047 48.92770375 33.7272799 32.79177186 32.4615938 28.98183479 46.94834306 45.2859827 49.4493681 51.94751541 52.15264127 55.32631626 39.43706578 59.99382753 19.25127953 75.95891068 36.14747509 42.92433947 30.4240598 39.58747607 36.8252809 52.97060954 34.94989459 40.19279111 22.00683281 48.34632489 47.35774649 31.6466913 30.11317045 53.72652938 44.95178592 38.05053486 40.55589168 41.74579794 41.80032511 31.22448445 32.48676306 34.68062987 23.46832289 45.72674654 33.53642191 54.04922847 26.5281756 45.03022149 55.61693381 45.86474469 24.38046211 44.34813602 74.65435462 55.62661168 28.71511377 47.64169015 45.98774583 23.70734724 34.54342019 29.50566987 47.98327594 37.30082945 21.75753051 28.57183338 24.56827818 36.28325773 48.48571518 27.63045905 30.64003079 31.97725902 27.5722508 39.50709211 38.62567124 Uric acid 1122.860014 998.7440964 878.116913 906.9523047 914.1000915 625.3421132 239.6503692 642.5949411 830.9899149 652.4913671 643.5265769 1096.712386 725.9391059 411.0354494 947.1762846 681.5137789 813.4786606 481.6736752 519.0042166 695.5214273 742.9781519 894.9666122 830.3254906 713.2725672 609.5353311 674.2934689 531.0067291 493.0284704 531.7757342 540.4703711 387.384671 614.7532405 459.6092303 1083.109176 585.6306931 481.7666848 1400.20116 548.0364963 444.0494593 849.8826938 752.8838138 568.4337872 684.3004531 744.7473342 845.3706101 303.7244861 725.0011506 437.7427527 461.0260769 945.9770536 638.0860324 353.4162213 521.1601741 698.1760819 576.1426637 627.1005756 320.6835129 501.8391863 282.5974748 541.3368665 757.3244396 699.6404011 808.095415 581.8113447 554.1357916 671.0464273 428.4903417 282.261552 502.5620727 454.3832677 793.6917909 824.7999603 333.5982925 428.306559 568.4513609 614.4687361 489.1732461 329.5743337 414.7044519 387.1920983 883.380695 405.8538899 304.4578737 296.3546558 753.3192387 415.5355858 368.5984513 390.0970314 278.5068671 226.145316 337.9839057 282.491445 343.6768552 338.6121343 464.7108667 540.2282975 543.8935854 634.4984117 630.6344856 414.2896775 558.3472354 493.0415771 512.5654361 427.8143334 633.1502209 318.5137954 661.6644171 638.8123777 437.943137 537.6987508 771.1205445 313.0441193 508.5202121 693.8289576 472.2659384 309.1362617 461.8226523 634.0660397 399.6648511 492.0973258 270.4922031 473.1272501 944.1594618 471.9214008 338.1222479 628.3693834 345.7194781 1204.832408 581.059591 345.97913 296.3565818 486.4424877 420.5774987 459.302789 Hydroxyphenyllactic acid 427.5111436 534.8277384 579.4469876 420.1633492 318.6098115 374.7332568 266.481104 422.6746559 423.7115726 367.2354556 340.4918848 320.2056641 248.079557 225.2117088 388.3203827 371.8006277 423.1708062 351.7910898 328.2046 278.6973291 353.3352026 339.8056556 318.6189591 265.990178 422.2865487 349.2487854 324.9972651 218.839105 352.2686197 331.8577678 281.0678113 277.0856398 401.9776062 283.3995489 346.6409549 271.1437226 311.4386362 295.5181109 303.5110665 305.6730976 256.5890473 304.7457398 281.0481659 393.6291194 305.6330504 313.0503864 283.8887028 307.0275439 452.4260946 385.6718543 304.443411 320.7137465 335.2249619 244.1088973 217.4624603 279.8337968 181.9816577 170.7617375 205.4656042 266.7129941 262.4420594 214.8148182 194.8012618 220.378919 233.9033419 271.1468283 142.7180717 299.897392 336.3744687 357.0171258 423.5934249 386.5483962 275.4213452 268.3829804 277.715402 191.6094505 265.4495113 257.6825335 253.8101158 185.7108552 262.1542327 270.0786852 207.8210073 204.6404961 243.0827507 221.8577678 48.8460068 231.7733227 190.5213356 216.6033418 215.1278029 226.721526 218.8970052 210.9840726 231.7180613 214.8606953 226.7516241 234.2191859 233.5779937 159.4979072 242.91182 66.60604136 223.3328226 123.4576171 235.925031 255.6083289 262.140041 212.1428416 231.9049838 230.2679085 257.3355677 332.442591 282.8773152 267.0753008 227.5602237 105.6704268 263.0192457 184.9215735 172.7906746 138.5177678 125.4320838 150.5001596 192.8885081 116.5609454 143.548766 146.2811725 145.9328928 157.1062982 54.14096231 115.7266363 179.6791646 177.1687969 132.7604145 135.6840185 9,10-DHOME 3686.37305 3369.7167 1733.557747 3106.190016 3257.278376 4149.095197 3014.780077 4210.095809 4640.570148 4118.379768 4614.205063 4009.184669 3656.427723 3302.40137 4584.925319 4368.10748 3998.800632 4019.979815 4499.221398 3518.592638 5900.311264 4729.028094 5112.410697 3779.447819 4858.40509 3882.967463 4640.942979 3798.553099 4482.140513 4422.057635 4096.144218 3968.93585 5118.14129 4069.266637 5828.805892 4913.882429 4458.469377 4318.69472 3977.722895 4767.461492 3319.27982 3571.021852 3992.89633 5270.369782 4385.631998 3932.282429 4057.108507 3954.180146 5141.528715 4728.478946 4769.956493 3968.86974 4642.720324 6752.848835 5761.662751 6406.960731 4204.501428 5256.818622 5207.96569 6579.946596 7058.038996 5191.491612 5538.124081 5913.143679 6795.892742 7081.415923 4702.174055 1132.19636 1595.993552 2335.005954 1735.972022 2214.187159 1692.768241 2432.818938 2816.733061 3176.499132 2904.892599 3226.444846 2984.520232 2791.826842 2898.333951 3868.444233 3125.110504 3442.069709 3467.148563 3211.150731 2241.360989 4152.103219 3152.511691 4556.690858 3751.036462 3661.490405 3241.957158 3101.049321 3445.89022 3812.952531 3609.53415 3316.918733 3728.114248 2710.416329 2964.282231 3069.602242 4443.180401 2911.359941 3709.893627 3602.299936 3834.954015 3167.981352 3315.954204 4053.092365 3987.256849 5035.318969 4157.963662 4523.602205 3969.936167 2098.526888 4440.525687 3403.656845 3833.758915 3743.932213 4008.128393 4293.345539 5677.946624 3595.151514 4422.137401 4624.52334 4894.161221 4810.247861 3029.395777 3553.195267 1970.555836 3828.134598 4466.747001 4539.043572 Dodecanoylcarnitine 2177.85744 1435.247491 1169.388989 1446.600393 1334.659141 1661.135252 1287.062099 2007.428458 1971.781029 1801.34094 1743.280541 1657.905694 1427.900515 1273.126139 1943.821096 1813.741547 2079.158714 1731.589548 1799.760343 1419.901495 2048.001102 1744.272896 1777.510966 1400.417228 2030.523003 1893.582318 1790.352892 1257.102746 1969.015241 1772.97979 1576.391439 1551.195763 1942.02455 1565.145744 2015.276932 1502.128707 1789.350545 1612.234894 1435.441227 1779.256311 1163.533835 1450.476847 1393.247928 2138.595553 1652.986172 1741.155526 1586.551518 1495.91564 2403.219902 2017.808085 1662.048545 1611.221903 1829.177045 5708.539371 3774.945941 4506.559558 2547.690392 2685.119769 2788.970125 3805.609752 3477.618649 2745.506478 2461.959623 2401.929449 2413.168794 2752.148714 1760.866935 3327.398431 1737.99527 1627.829999 994.1302752 972.551191 882.3115553 1065.885041 1146.776078 1172.864088 1132.900725 1308.837105 1240.188095 1052.780825 1498.47184 1517.54676 1218.946619 1250.723902 1480.603062 1398.420305 493.3175405 1528.751131 1357.544459 1621.5664 1526.737122 1445.206511 1412.687008 1380.581224 1537.034158 1627.797003 1559.660579 1569.555608 1707.957872 1257.801869 1632.78566 715.8212247 1747.351273 1016.353382 1592.508642 1715.503423 1847.239832 1518.369848 1574.533694 1757.495844 1832.156917 2577.726604 2173.698598 2251.777363 1970.406919 1322.882772 2273.319544 1669.387748 3662.830531 2609.319073 2396.241604 2264.309371 2949.430447 1626.342054 1977.367578 2009.268695 1968.301731 1938.999185 903.8739153 1346.283613 4709.236554 4387.219741 1491.086808 1523.215927 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Arachidonic acid Threonic acid Uric acid Hydroxyphenyllactic acid 9,10-DHOME Dodecanoylcarnitine METABOLITES_END #END