#METABOLOMICS WORKBENCH mlhomme_20230607_035254 DATATRACK_ID:4069 STUDY_ID:ST002732 ANALYSIS_ID:AN004430 PROJECT_ID:PR001696 VERSION 1 CREATED_ON June 8, 2023, 5:46 am #PROJECT PR:PROJECT_TITLE Impaired metabolism predicts coronary artery calcification in women with PR:PROJECT_TITLE systemic lupus erythematosus PR:PROJECT_TYPE Clinical study PR:PROJECT_SUMMARY Background. Patients with systemic lupus erythematosus (SLE) exhibit a high risk PR:PROJECT_SUMMARY for cardiovascular diseases (CVD) which is not fully explained by the classical PR:PROJECT_SUMMARY Framingham risk factors. SLE is characterized by major metabolic alterations PR:PROJECT_SUMMARY which can contribute to the elevated prevalence of CVD. In order to address this PR:PROJECT_SUMMARY hypothesis, a comprehensive analysis of the circulating metabolome and lipidome PR:PROJECT_SUMMARY was conducted in a large cohort of 211 women with SLE who underwent a PR:PROJECT_SUMMARY multi-detector computed tomography scan for quantification of coronary artery PR:PROJECT_SUMMARY calcium (CAC), a robust predictor of coronary heart disease (CHD). Results. PR:PROJECT_SUMMARY Beyond traditional risk factors, including age and hypertension, disease PR:PROJECT_SUMMARY activity and duration were independent risk factor for developing CAC in women PR:PROJECT_SUMMARY with SLE. The presence of coronary calcium was associated with major alterations PR:PROJECT_SUMMARY of circulating lipidome dominated by an elevated abundance of ceramides with PR:PROJECT_SUMMARY very long chain fatty acids. Alterations in multiple metabolic pathways, PR:PROJECT_SUMMARY including purine, arginine and proline metabolism, and microbiota-derived PR:PROJECT_SUMMARY metabolites, were also associated with CAC in women with SLE. Backward stepwise PR:PROJECT_SUMMARY logistic regression models of lipidomic and metabolomic variables were used to PR:PROJECT_SUMMARY develop prognostic scores. Strikingly, combining metabolic and lipidomic PR:PROJECT_SUMMARY variables with clinical and biological parameters markedly improved the PR:PROJECT_SUMMARY prediction (area under the curve: 0.887, P<0.001) of the presence of coronary PR:PROJECT_SUMMARY calcium in women with SLE. Conclusion. The present study uncovers the PR:PROJECT_SUMMARY contribution of disturbed metabolism to the presence of coronary artery calcium PR:PROJECT_SUMMARY and the prediction of CHD in SLE. Identification of novel lipid and metabolite PR:PROJECT_SUMMARY biomarkers may help stratifying patients for reducing CVD morbidity and PR:PROJECT_SUMMARY mortality in SLE. PR:INSTITUTE INSERM PR:LAST_NAME Lhomme PR:FIRST_NAME Marie PR:ADDRESS Bd de l'hopital, Paris, Ile de France, 75013, France PR:EMAIL m.lhomme@ihuican.fr PR:PHONE +33184827767 #STUDY ST:STUDY_TITLE Impaired metabolism predicts coronary artery calcification in women with ST:STUDY_TITLE systemic lupus erythematosus ST:STUDY_SUMMARY Background. Patients with systemic lupus erythematosus (SLE) exhibit a high risk ST:STUDY_SUMMARY for cardiovascular diseases which is not fully explained by the classical ST:STUDY_SUMMARY Framingham risk factors. SLE is characterized by major metabolic alterations ST:STUDY_SUMMARY which could contribute to the elevated prevalence of CVD. In order to address ST:STUDY_SUMMARY this hypothesis, a comprehensive analysis of the circulating metabolome and ST:STUDY_SUMMARY lipidome was conducted in a large cohort of 211 women with SLE who underwent a ST:STUDY_SUMMARY multi-detector computed tomography (CT) scan for quantification of coronary ST:STUDY_SUMMARY artery calcium (CAC), a robust predictor of coronary heart disease (CHD). ST:STUDY_SUMMARY Results. Beyond traditional risk factors, including age and hypertension, ST:STUDY_SUMMARY disease activity and duration were independent risk factor for developing CAC in ST:STUDY_SUMMARY women with SLE. The presence of coronary calcium was associated with major ST:STUDY_SUMMARY alterations of circulating lipidome dominated by a high abundance of circulating ST:STUDY_SUMMARY ceramides with very long chain fatty acids. Alteration in multiple metabolic ST:STUDY_SUMMARY pathways, including purine metabolism, arginine and proline metabolism, and ST:STUDY_SUMMARY microbiota-derived metabolites, were also associated with CAC in women with SLE. ST:STUDY_SUMMARY Backward stepwise logistic regression models of lipidomic and metabolomic ST:STUDY_SUMMARY variables were used to develop prognostic scores. Strikingly, combining ST:STUDY_SUMMARY metabolic and lipidomic variables to clinical and biological parameters markedly ST:STUDY_SUMMARY improved the prediction (Area under the curve: 0.887, P<0.001) of the presence ST:STUDY_SUMMARY of coronary calcium in women with SLE. Conclusion. The present study uncovers ST:STUDY_SUMMARY the contribution of disturbed metabolism in the presence of coronary artery ST:STUDY_SUMMARY calcium and the prediction of CHD in SLE. The identification of these novel ST:STUDY_SUMMARY lipid and metabolite biomarkers may help to stratify patients for reducing CVD ST:STUDY_SUMMARY morbidity and mortality in SLE. ST:INSTITUTE INSERM ST:LAST_NAME Le Goff ST:FIRST_NAME Wilfried ST:ADDRESS 91, bd de l'Hopital ST:EMAIL wilfried.le_goff@sorbonne-universite.fr ST:PHONE +33140779638 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 228 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 P_57 P_57 Group:High RAW_FILE_NAME=SLE_P_57_short; RAW_FILE_NAME=SLE_P_57_short10x SUBJECT_SAMPLE_FACTORS P_153 P_153 Group:High RAW_FILE_NAME=SLE_P_153_short; RAW_FILE_NAME=SLE_P_153_short10x SUBJECT_SAMPLE_FACTORS P_131 P_131 Group:High RAW_FILE_NAME=SLE_P_131_short; RAW_FILE_NAME=SLE_P_131_short10x SUBJECT_SAMPLE_FACTORS P_134 P_134 Group:High RAW_FILE_NAME=SLE_P_134_short; RAW_FILE_NAME=SLE_P_134_short10x SUBJECT_SAMPLE_FACTORS P_49 P_49 Group:High RAW_FILE_NAME=SLE_P_49_short; RAW_FILE_NAME=SLE_P_49_short10x SUBJECT_SAMPLE_FACTORS P_205 P_205 Group:High RAW_FILE_NAME=SLE_P_205_short; 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RAW_FILE_NAME=SLE_P_163_short10x SUBJECT_SAMPLE_FACTORS P_194 P_194 Group:Null RAW_FILE_NAME=SLE_P_194_short; RAW_FILE_NAME=SLE_P_194_short10x SUBJECT_SAMPLE_FACTORS P_156 P_156 Group:Null RAW_FILE_NAME=SLE_P_156_short; RAW_FILE_NAME=SLE_P_156_short10x SUBJECT_SAMPLE_FACTORS P_196 P_196 Group:Null RAW_FILE_NAME=SLE_P_196_short; RAW_FILE_NAME=SLE_P_196_short10x SUBJECT_SAMPLE_FACTORS P_189 P_189 Group:Null RAW_FILE_NAME=SLE_P_189_short; RAW_FILE_NAME=SLE_P_189_short10x SUBJECT_SAMPLE_FACTORS P_21 P_21 Group:Null RAW_FILE_NAME=SLE_P_21_short; RAW_FILE_NAME=SLE_P_21_short10x SUBJECT_SAMPLE_FACTORS P_154 P_154 Group:Null RAW_FILE_NAME=SLE_P_154_short; RAW_FILE_NAME=SLE_P_154_short10x SUBJECT_SAMPLE_FACTORS P_209 P_209 Group:Null RAW_FILE_NAME=SLE_P_209_short; RAW_FILE_NAME=SLE_P_209_short10x SUBJECT_SAMPLE_FACTORS P_206 P_206 Group:Null RAW_FILE_NAME=SLE_P_206_short; RAW_FILE_NAME=SLE_P_206_short10x SUBJECT_SAMPLE_FACTORS P_182 P_182 Group:Null RAW_FILE_NAME=SLE_P_182_short; RAW_FILE_NAME=SLE_P_182_short10x SUBJECT_SAMPLE_FACTORS P_148 P_148 Group:Null RAW_FILE_NAME=SLE_P_148_short; RAW_FILE_NAME=SLE_P_148_short10x SUBJECT_SAMPLE_FACTORS P_184 P_184 Group:Null RAW_FILE_NAME=SLE_P_184_short; RAW_FILE_NAME=SLE_P_184_short10x SUBJECT_SAMPLE_FACTORS P_204 P_204 Group:Null RAW_FILE_NAME=SLE_P_204_short; RAW_FILE_NAME=SLE_P_204_short10x SUBJECT_SAMPLE_FACTORS P_171 P_171 Group:Null RAW_FILE_NAME=SLE_P_171_short; RAW_FILE_NAME=SLE_P_171_short10x SUBJECT_SAMPLE_FACTORS P_193 P_193 Group:Null RAW_FILE_NAME=SLE_P_193_short; RAW_FILE_NAME=SLE_P_193_short10x SUBJECT_SAMPLE_FACTORS P_183 P_183 Group:Null RAW_FILE_NAME=SLE_P_183_short; RAW_FILE_NAME=SLE_P_183_short10x SUBJECT_SAMPLE_FACTORS P_179 P_179 Group:Null RAW_FILE_NAME=SLE_P_179_short; RAW_FILE_NAME=SLE_P_179_short10x SUBJECT_SAMPLE_FACTORS P_181 P_181 Group:Null RAW_FILE_NAME=SLE_P_181_short; RAW_FILE_NAME=SLE_P_181_short10x SUBJECT_SAMPLE_FACTORS P_29 P_29 Group:Null RAW_FILE_NAME=SLE_P_29_short; RAW_FILE_NAME=SLE_P_29_short10x SUBJECT_SAMPLE_FACTORS P_198 P_198 Group:Null RAW_FILE_NAME=SLE_P_198_short; RAW_FILE_NAME=SLE_P_198_short10x SUBJECT_SAMPLE_FACTORS P_160 P_160 Group:Null RAW_FILE_NAME=SLE_P_160_short; RAW_FILE_NAME=SLE_P_160_short10x SUBJECT_SAMPLE_FACTORS P_197 P_197 Group:Null RAW_FILE_NAME=SLE_P_197_short; RAW_FILE_NAME=SLE_P_197_short10x SUBJECT_SAMPLE_FACTORS P_200 P_200 Group:Null RAW_FILE_NAME=SLE_P_200_short; RAW_FILE_NAME=SLE_P_200_short10x SUBJECT_SAMPLE_FACTORS P_175 P_175 Group:Null RAW_FILE_NAME=SLE_P_175_short; RAW_FILE_NAME=SLE_P_175_short10x SUBJECT_SAMPLE_FACTORS P_157 P_157 Group:Null RAW_FILE_NAME=SLE_P_157_short; RAW_FILE_NAME=SLE_P_157_short10x SUBJECT_SAMPLE_FACTORS P_151 P_151 Group:Null RAW_FILE_NAME=SLE_P_151_short; RAW_FILE_NAME=SLE_P_151_short10x SUBJECT_SAMPLE_FACTORS P_176 P_176 Group:Null RAW_FILE_NAME=SLE_P_176_short; RAW_FILE_NAME=SLE_P_176_short10x SUBJECT_SAMPLE_FACTORS P_195 P_195 Group:Null RAW_FILE_NAME=SLE_P_195_short; RAW_FILE_NAME=SLE_P_195_short10x SUBJECT_SAMPLE_FACTORS P_173 P_173 Group:Null RAW_FILE_NAME=SLE_P_173_short; RAW_FILE_NAME=SLE_P_173_short10x SUBJECT_SAMPLE_FACTORS P_164 P_164 Group:Null RAW_FILE_NAME=SLE_P_164_short; RAW_FILE_NAME=SLE_P_164_short10x SUBJECT_SAMPLE_FACTORS P_161 P_161 Group:Null RAW_FILE_NAME=SLE_P_161_short; RAW_FILE_NAME=SLE_P_161_short10x SUBJECT_SAMPLE_FACTORS P_191 P_191 Group:Null RAW_FILE_NAME=SLE_P_191_short; RAW_FILE_NAME=SLE_P_191_short10x SUBJECT_SAMPLE_FACTORS P_188 P_188 Group:Null RAW_FILE_NAME=SLE_P_188_short; RAW_FILE_NAME=SLE_P_188_short10x SUBJECT_SAMPLE_FACTORS P_201 P_201 Group:Null RAW_FILE_NAME=SLE_P_201_short; RAW_FILE_NAME=SLE_P_201_short10x SUBJECT_SAMPLE_FACTORS P_177 P_177 Group:Null RAW_FILE_NAME=SLE_P_177_short; RAW_FILE_NAME=SLE_P_177_short10x SUBJECT_SAMPLE_FACTORS P_162 P_162 Group:Null RAW_FILE_NAME=SLE_P_162_short; RAW_FILE_NAME=SLE_P_162_short10x SUBJECT_SAMPLE_FACTORS P_41 P_41 Group:Null RAW_FILE_NAME=SLE_P_41_short; RAW_FILE_NAME=SLE_P_41_short10x SUBJECT_SAMPLE_FACTORS P_152 P_152 Group:Null RAW_FILE_NAME=SLE_P_152_short; RAW_FILE_NAME=SLE_P_152_short10x SUBJECT_SAMPLE_FACTORS P_140 P_140 Group:Null RAW_FILE_NAME=SLE_P_140_short; RAW_FILE_NAME=SLE_P_140_short10x SUBJECT_SAMPLE_FACTORS P_37 P_37 Group:Null RAW_FILE_NAME=SLE_P_37_short; RAW_FILE_NAME=SLE_P_37_short10x SUBJECT_SAMPLE_FACTORS P_13 P_13 Group:Null RAW_FILE_NAME=SLE_P_13_short; RAW_FILE_NAME=SLE_P_13_short10x SUBJECT_SAMPLE_FACTORS P_48 P_48 Group:Null RAW_FILE_NAME=SLE_P_48_short; RAW_FILE_NAME=SLE_P_48_short10x SUBJECT_SAMPLE_FACTORS P_18 P_18 Group:Null RAW_FILE_NAME=SLE_P_18_short; RAW_FILE_NAME=SLE_P_18_short10x SUBJECT_SAMPLE_FACTORS P_28 P_28 Group:Null RAW_FILE_NAME=SLE_P_28_short; RAW_FILE_NAME=SLE_P_28_short10x SUBJECT_SAMPLE_FACTORS P_43 P_43 Group:Null RAW_FILE_NAME=SLE_P_43_short; RAW_FILE_NAME=SLE_P_43_short10x SUBJECT_SAMPLE_FACTORS P_39 P_39 Group:Null RAW_FILE_NAME=SLE_P_39_short; RAW_FILE_NAME=SLE_P_39_short10x SUBJECT_SAMPLE_FACTORS P_26 P_26 Group:Null RAW_FILE_NAME=SLE_P_26_short; RAW_FILE_NAME=SLE_P_26_short10x SUBJECT_SAMPLE_FACTORS P_8 P_8 Group:Null RAW_FILE_NAME=SLE_P_8_short; RAW_FILE_NAME=SLE_P_8_short10x SUBJECT_SAMPLE_FACTORS P_25 P_25 Group:Null RAW_FILE_NAME=SLE_P_25_short; RAW_FILE_NAME=SLE_P_25_short10x SUBJECT_SAMPLE_FACTORS P_11 P_11 Group:Null RAW_FILE_NAME=SLE_P_11_short; RAW_FILE_NAME=SLE_P_11_short10x SUBJECT_SAMPLE_FACTORS P_38 P_38 Group:Null RAW_FILE_NAME=SLE_P_38_short; RAW_FILE_NAME=SLE_P_38_short10x SUBJECT_SAMPLE_FACTORS P_22 P_22 Group:Null RAW_FILE_NAME=SLE_P_22_short; RAW_FILE_NAME=SLE_P_22_short10x SUBJECT_SAMPLE_FACTORS P_31 P_31 Group:Null RAW_FILE_NAME=SLE_P_31_short; RAW_FILE_NAME=SLE_P_31_short10x SUBJECT_SAMPLE_FACTORS P_33 P_33 Group:Null RAW_FILE_NAME=SLE_P_33_short; RAW_FILE_NAME=SLE_P_33_short10x SUBJECT_SAMPLE_FACTORS P_40 P_40 Group:Null RAW_FILE_NAME=SLE_P_40_short; RAW_FILE_NAME=SLE_P_40_short10x SUBJECT_SAMPLE_FACTORS P_51 P_51 Group:Null RAW_FILE_NAME=SLE_P_51_short; RAW_FILE_NAME=SLE_P_51_short10x SUBJECT_SAMPLE_FACTORS P_54 P_54 Group:Null RAW_FILE_NAME=SLE_P_54_short; RAW_FILE_NAME=SLE_P_54_short10x SUBJECT_SAMPLE_FACTORS P_63 P_63 Group:Null RAW_FILE_NAME=SLE_P_63_short; RAW_FILE_NAME=SLE_P_63_short10x SUBJECT_SAMPLE_FACTORS P_36 P_36 Group:Null RAW_FILE_NAME=SLE_P_36_short; RAW_FILE_NAME=SLE_P_36_short10x SUBJECT_SAMPLE_FACTORS P_23 P_23 Group:Null RAW_FILE_NAME=SLE_P_23_short; RAW_FILE_NAME=SLE_P_23_short10x SUBJECT_SAMPLE_FACTORS P_62 P_62 Group:Null RAW_FILE_NAME=SLE_P_62_short; RAW_FILE_NAME=SLE_P_62_short10x SUBJECT_SAMPLE_FACTORS P_59 P_59 Group:Null RAW_FILE_NAME=SLE_P_59_short; RAW_FILE_NAME=SLE_P_59_short10x SUBJECT_SAMPLE_FACTORS P_2 P_2 Group:Null RAW_FILE_NAME=SLE_P_2_short; RAW_FILE_NAME=SLE_P_2_short10x SUBJECT_SAMPLE_FACTORS P_52 P_52 Group:Null RAW_FILE_NAME=SLE_P_52_short; RAW_FILE_NAME=SLE_P_52_short10x SUBJECT_SAMPLE_FACTORS P_34 P_34 Group:Null RAW_FILE_NAME=SLE_P_34_short; RAW_FILE_NAME=SLE_P_34_short10x SUBJECT_SAMPLE_FACTORS P_35 P_35 Group:Null RAW_FILE_NAME=SLE_P_35_short; RAW_FILE_NAME=SLE_P_35_short10x SUBJECT_SAMPLE_FACTORS P_30 P_30 Group:Null RAW_FILE_NAME=SLE_P_30_short; RAW_FILE_NAME=SLE_P_30_short10x SUBJECT_SAMPLE_FACTORS P_1 P_1 Group:Null RAW_FILE_NAME=SLE_P_1_short; RAW_FILE_NAME=SLE_P_1_short10x SUBJECT_SAMPLE_FACTORS P_19 P_19 Group:Null RAW_FILE_NAME=SLE_P_19_short; RAW_FILE_NAME=SLE_P_19_short10x SUBJECT_SAMPLE_FACTORS P_6 P_6 Group:Null RAW_FILE_NAME=SLE_P_6_short; RAW_FILE_NAME=SLE_P_6_short10x SUBJECT_SAMPLE_FACTORS P_4 P_4 Group:Null RAW_FILE_NAME=SLE_P_4_short; RAW_FILE_NAME=SLE_P_4_short10x SUBJECT_SAMPLE_FACTORS P_5 P_5 Group:Null RAW_FILE_NAME=SLE_P_5_short; RAW_FILE_NAME=SLE_P_5_short10x #COLLECTION CO:COLLECTION_SUMMARY Patients included in this study (211 female subjects with median age of 43.5 CO:COLLECTION_SUMMARY years [range 19-78 years]) were followed at the French National Reference Center CO:COLLECTION_SUMMARY for SLE (Pitié-Salpêtrière Hospital, Paris, France) between January 2014 and CO:COLLECTION_SUMMARY December 2017. SLE was defined according to international guidelines (ACR) 19. CO:COLLECTION_SUMMARY Antiphospholipid syndrome (APS) was defined according to the revised Sapporo CO:COLLECTION_SUMMARY criteria 20. Each patient underwent a multi-detector CT scan (Siemens syngo.CT CO:COLLECTION_SUMMARY CaScoring) and CAC was quantified by means of the previously described Agatston CO:COLLECTION_SUMMARY scoring method 21. Duration of the disease, clinical involvements (skin, CO:COLLECTION_SUMMARY seritis, hematology, joints and nervous system), treatment regimens (steroids, CO:COLLECTION_SUMMARY methotrexate and hydroxychloroquine) and SLE variables (C3, anti-dsDNA, CO:COLLECTION_SUMMARY anti-nuclear and antiphospholipid (aPL) antibodies) are presented in Table 1. CO:COLLECTION_SUMMARY Disease activity was estimated by the Systemic Lupus Erythematosus Disease CO:COLLECTION_SUMMARY Activity Index (SLEDAI) score. The presence of cardiovascular risk factors, CO:COLLECTION_SUMMARY including hypertension, hypercholesterolemia, diabetes, obesity, smoking status, CO:COLLECTION_SUMMARY family or previous personal history of cardiovascular events and inflammation CO:COLLECTION_SUMMARY (US-CRP) was determined for all patients (Table 1). Patients were classified CO:COLLECTION_SUMMARY into 3 groups of coronary heart disease (CHD) risk according to the calcium CO:COLLECTION_SUMMARY score as defined by the Multi-Ethnic Study of Atherosclerosis (MESA) study 22 CO:COLLECTION_SUMMARY (low, CAC=0; moderate, 0 < CAC < 100, and high, CAC > 100). CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY A blood sample was collected at the day of the CT scan for each patient by TR:TREATMENT_SUMMARY venipuncture from the antecubital vein into sterile BD Vacutainer tubes TR:TREATMENT_SUMMARY containing clot activator. Serum was separated immediately by low-speed TR:TREATMENT_SUMMARY centrifugation at 2500 rpm for 20 min at 4°C and was stored at -80°C until TR:TREATMENT_SUMMARY use. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum lipids were extracted using a modified Folch method 26. Briefly, 10 µl SP:SAMPLEPREP_SUMMARY serum supplemented with a mixture of internal standards were extracted using SP:SAMPLEPREP_SUMMARY 1600 μl of acidified methanol:0.05N HCl (1:1 v/v) and 800 μl chloroform in the SP:SAMPLEPREP_SUMMARY presence of an antioxidant, butylated hydroxytoluene. The lower organic phase SP:SAMPLEPREP_SUMMARY was dried and lipids were reconstituted into 40µl of LC-MS compatible solvent SP:SAMPLEPREP_SUMMARY and were quantified by LC-MS/MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Phenomenex Kinetex HILIC (150 x 3mm,2.6um) CH:SOLVENT_A 100% water; 0.2% acetic acid; 30mM ammonium acetate CH:SOLVENT_B 100% acetonitrile; 0.2% acetic acid CH:FLOW_GRADIENT - CH:FLOW_RATE 300ul/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MRM acquisition of abundant lipids following 100fold dilution for PC and SM MS:MS_COMMENTS analysis. This acquisition is called "short10x" #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative difference MS_METABOLITE_DATA_START Samples P_1 P_2 P_4 P_5 P_6 P_8 P_10 P_11 P_12 P_13 P_18 P_19 P_21 P_22 P_23 P_25 P_26 P_27 P_28 P_29 P_30 P_31 P_33 P_34 P_35 P_36 P_37 P_38 P_39 P_40 P_41 P_42 P_43 P_44 P_45 P_46 P_48 P_50 P_51 P_52 P_53 P_54 P_58 P_59 P_61 P_62 P_63 P_65 P_66 P_68 P_69 P_70 P_71 P_72 P_73 P_74 P_75 P_76 P_78 P_79 P_81 P_82 P_84 P_87 P_89 P_90 P_91 P_92 P_94 P_96 P_98 P_99 P_103 P_104 P_105 P_108 P_109 P_110 P_112 P_114 P_116 P_117 P_118 P_120 P_121 P_122 P_123 P_124 P_126 P_128 P_135 P_136 P_137 P_139 P_140 P_142 P_144 P_148 P_150 P_151 P_152 P_154 P_156 P_157 P_160 P_161 P_162 P_163 P_164 P_168 P_171 P_173 P_174 P_175 P_176 P_177 P_179 P_180 P_181 P_182 P_183 P_184 P_185 P_187 P_188 P_189 P_191 P_193 P_194 P_195 P_196 P_197 P_198 P_199 P_200 P_201 P_202 P_204 P_206 P_209 P_7 P_14 P_16 P_17 P_24 P_47 P_55 P_56 P_64 P_77 P_80 P_83 P_85 P_86 P_88 P_100 P_101 P_111 P_113 P_115 P_125 P_127 P_129 P_130 P_132 P_133 P_138 P_141 P_143 P_145 P_146 P_147 P_149 P_155 P_159 P_165 P_166 P_167 P_169 P_170 P_172 P_178 P_186 P_190 P_208 P_210 P_211 P_3 P_15 P_20 P_32 P_49 P_57 P_60 P_67 P_93 P_95 P_97 P_107 P_119 P_131 P_134 P_153 P_158 P_192 P_205 P_207 Factors Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Null Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:Med Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High Group:High PC(38:5) -0.90821075 -0.54835886 -1.8813344 -2.0078387 -0.49816397 -2.2721908 0.1656025 0.3030443 1.0793836 1.3238174 -1.0963261 -1.4765364 -0.13671538 -0.4589004 -0.9831956 0.9744817 1.0145541 0.24881591 0.20132591 -0.45768845 -0.8032905 0.3192561 0.5710755 -0.5036023 0.6743462 -0.065670565 0.78353345 0.011588495 0.30744466 0.28586042 0.029271623 1.3532606 -1.0745338 -0.10910654 -0.58309346 0.7750196 -0.22468255 -0.120757505 0.97832775 0.82639885 -0.8197373 0.73983 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0.40255696 -0.20717323 -1.0965407 -0.45608768 0.8025751 -0.74250156 0.3185559 1.3753103 -0.047231507 -0.275814 0.25472355 -0.7736303 -0.55636 -0.05480441 -0.053977184 -0.24736713 -0.29760078 -0.48482284 -0.5123099 -0.14886351 0.19173451 -0.18752576 1.0718596 2.689929 -0.4333836 0.82858664 -1.1285182 -0.79319316 0.3508934 0.4489412 0.95811516 1.003199 0.28632674 -0.34303302 -1.2912446 -0.33005032 -0.9317881 -1.296843 -0.56050026 -0.03811128 0.03620725 1.6226325 -0.32839015 0.8915836 0.457109 -0.09138558 1.468017 1.728196 1.7802651 -0.25218824 -0.7172118 0.015342998 -0.9459341 1.7204082 0.26485097 0.21197934 -0.22401549 -0.8994981 4.272176 -1.9642066 0.46102348 -0.9489228 -0.10959764 -0.037409246 -0.229984 -0.49134004 -1.6410533 -1.4960346 -0.18160605 0.3175279 0.22567238 -0.26853237 -0.12848397 -1.1991824 -0.65168554 -0.61040163 -0.998212 0.09868384 -0.43065766 -1.439104 -0.3225138 -0.8183902 0.93492395 -0.14016435 0.13239756 1.02569 0.14063266 -0.24021117 1.0341219 -0.43369865 2.1766162 0.032830324 0.12186356 -0.60573334 -0.1979502 -0.20877233 0.29133496 0.29590768 1.1417415 -0.58579916 1.0109395 1.1112629 -0.31725273 -0.20147881 0.35891998 0.091779314 -0.62077606 -0.82619274 6.925242 -0.6018716 -0.79117537 -0.577076 0.5626963 -0.5320548 -0.82204556 -0.41305956 -0.9261257 1.9693019 -0.62565386 -0.85552263 -0.5159449 0.5690183 1.18753 -0.4274973 -0.3159741 -0.1320334 0.5928843 0.1073 -0.3287026 -0.7772148 -0.41253424 3.72628 -0.063769884 -1.3006771 -0.851951 -0.959729 0.21562357 -0.43713138 -0.07239111 2.7329714 -1.0749048 0.7148013 0.07918147 0.17746347 0.9080629 -0.8140211 -0.53597546 -0.06114813 0.7121582 -0.4438584 -0.75157857 0.6074807 2.3065293 -0.97839 0.07474323 0.15855686 -0.110728815 -1.0682434 -1.3362788 -0.55838424 -0.29180342 -0.23863566 -0.6699515 0.43072087 -0.36835542 -0.98476183 -1.5104424 0.4769134 0.34304312 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Analyte Expected RT (min) Analyte Mass Ranges (Da) PC(28:0) 8.6 782.7/184.1 Da PC(32:0) 8.64 734.7/184.1 Da PC(32:1) 8.62 732.6/184.1 Da PC(34:0) 8.58 762.7/184.1 Da PC(34:1) 8.56 760.7/184.1 Da PC(34:2) 8.51 758.7/184.1 Da PC(34:3) 8.52 756.7/184.1 Da PC(36:1) 8.45 788.7/184.1 Da PC(36:2) 8.44 786.7/184.1 Da PC(36:3) 8.44 784.7/184.1 Da PC(36:4) 8.37 782.7/184.1 Da PC(36:5) 8.4 780.7/184.1 Da PC(36:6) 8.41 778.7/184.1 Da PC(38:2) 8.4 814.8/184.1 Da PC(38:3) 8.39 812.8/184.1 Da PC(38:4) 8.32 810.7/184.1 Da PC(38:5) 8.33 808.7/184.1 Da PC(38:6) 8.34 806.7/184.1 Da SM(34:1) 9.23 703.6/184.1 Da SM(34:2) 9.27 701.6/184.1 Da SM(42:1) 9.04 815.8/184.1 Da SM(42:2) 9.04 813.8/184.1 Da SM(42:3) 9.04 811.8/184.1 Da SM(42:4) 9.05 809.8/184.1 Da PC(30:0) 8.71 706.6/184.1 Da PC(40:4) 8.32 838.8/184.1 Da PC(40:5) 8.32 836.8/184.1 Da PC(40:6) 8.29 834.8/184.1 Da PC(40:7) 8.28 832.8/184.1 Da SM(30:1) 9.3 651.5/184.1 Da SM(32:1) 9.31 675.5/184.1 Da SM(36:1) 9.18 731.7/184.1 Da SM(36:2) 9.18 729.6/184.1 Da SM(38:1) 9.12 759.7/184.1 Da SM(38:2) 9.13 757.7/184.1 Da SM(40:1) 9.13 787.8/184.1 Da SM(40:2) 9.09 785.7/184.1 Da SM(41:1) 9.04 801.8/184.1 Da SM(41:2) 9.06 799.8/184.1 Da METABOLITES_END #END