#METABOLOMICS WORKBENCH roser09_20221108_060751 DATATRACK_ID:3555 STUDY_ID:ST002355 ANALYSIS_ID:AN003846 PROJECT_ID:PR001512 VERSION 1 CREATED_ON November 22, 2022, 1:09 pm #PROJECT PR:PROJECT_TITLE Stool metabolites in peanut allergy PR:PROJECT_SUMMARY Rising rates of peanut allergy motivate investigations of its development to PR:PROJECT_SUMMARY inform prevention and therapy. Microbiota and the metabolites they produce shape PR:PROJECT_SUMMARY food allergy risk. We performed a longitudinal, multi-center, integrative study PR:PROJECT_SUMMARY of the gut microbiome and metabolome of 122 infants with allergy risk factors PR:PROJECT_SUMMARY but no peanut allergy who were followed through mid childhood. 28.7% of infants PR:PROJECT_SUMMARY developed peanut allergy by mid-childhood. Lower infant gut microbiome diversity PR:PROJECT_SUMMARY was associated with peanut allergy development (P=0.014). Peanut allergy-bound PR:PROJECT_SUMMARY children had different abundance trajectories of Clostridium sensu stricto 1 sp. PR:PROJECT_SUMMARY (FDR=0.015) and Bifidobacterium sp. (FDR=0.033), with butyrate (FDR=0.045) and PR:PROJECT_SUMMARY isovalerate (FDR=0.036) decreasing over time. Metabolites associated with peanut PR:PROJECT_SUMMARY allergy development clustered within the histidine metabolism pathway. Positive PR:PROJECT_SUMMARY correlations between microbiota, butyrate, and isovalerate and negative PR:PROJECT_SUMMARY correlations with histamine marked the peanut allergy free network. The temporal PR:PROJECT_SUMMARY dynamics of the gut microbiome and metabolome in early childhood are distinct PR:PROJECT_SUMMARY for children who develop peanut allergy. PR:INSTITUTE Icahn School of Medicine at Mount Sinai PR:LAST_NAME Bunyavanich PR:FIRST_NAME Supinda PR:ADDRESS 1 Gustave L. Levy Pl, New York, NY 10029 PR:EMAIL supinda.bunyavanich@mssm.edu PR:PHONE 212-241-5548 #STUDY ST:STUDY_TITLE Stool short chain fatty acid (SCFA) levels in peanut allergy ST:STUDY_SUMMARY Prior evidence supports differential levels of short chain fatty acids in the ST:STUDY_SUMMARY stool of human beings with allergy and murine models of allergy. Here we ST:STUDY_SUMMARY performed a targeted study of selected short chain fatty acid levels in stool ST:STUDY_SUMMARY samples collected from children with allergy risk factors. Sample processing ST:STUDY_SUMMARY included homogenization of stool samples, inclusion of internal standards, and ST:STUDY_SUMMARY derivitization for liquid chromatography tandem mass spectrometry. ST:INSTITUTE Icahn School of Medicine at Mount Sinai ST:LAST_NAME Bunyavanich ST:FIRST_NAME Supinda ST:ADDRESS 1 Gustave L. Levy Pl, New York, NY 10029 ST:EMAIL supinda.bunyavanich@mssm.edu ST:PHONE Stool metabolite levels in individuals with peanut allergy were measured. #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 120091175 Treatment:control_mid-childhood RAW_FILE_NAME=S11902 SUBJECT_SAMPLE_FACTORS - 120091009 Treatment:control_mid-childhood RAW_FILE_NAME=S11903 SUBJECT_SAMPLE_FACTORS - 100003774 Treatment:control_infant RAW_FILE_NAME=S11904 SUBJECT_SAMPLE_FACTORS - 100004316 Treatment:control_infant RAW_FILE_NAME=S11906 SUBJECT_SAMPLE_FACTORS - 100009066 Treatment:control_infant RAW_FILE_NAME=S11907 SUBJECT_SAMPLE_FACTORS - 120091151 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S11908 SUBJECT_SAMPLE_FACTORS - 100005379 Treatment:control_infant RAW_FILE_NAME=S11909 SUBJECT_SAMPLE_FACTORS - 120091095 Treatment:control_mid-childhood RAW_FILE_NAME=S11910 SUBJECT_SAMPLE_FACTORS - 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120091131 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12309 SUBJECT_SAMPLE_FACTORS - 100004304 Treatment:control_infant RAW_FILE_NAME=S12314 SUBJECT_SAMPLE_FACTORS - 120091160 Treatment:control_mid-childhood RAW_FILE_NAME=S12316 SUBJECT_SAMPLE_FACTORS - 100003178 Treatment:control_infant RAW_FILE_NAME=S12318 SUBJECT_SAMPLE_FACTORS - 120091000 Treatment:control_mid-childhood RAW_FILE_NAME=S12322 SUBJECT_SAMPLE_FACTORS - 120091077 Treatment:control_mid-childhood RAW_FILE_NAME=S12324 SUBJECT_SAMPLE_FACTORS - 100005050 Treatment:control_infant RAW_FILE_NAME=S12325 SUBJECT_SAMPLE_FACTORS - 100003067 Treatment:peanut allergy_infant RAW_FILE_NAME=S12330 SUBJECT_SAMPLE_FACTORS - 100007013 Treatment:control_infant RAW_FILE_NAME=S12333 SUBJECT_SAMPLE_FACTORS - 120091152 Treatment:control_mid-childhood RAW_FILE_NAME=S12334 SUBJECT_SAMPLE_FACTORS - 120091069 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12335 SUBJECT_SAMPLE_FACTORS - 120091168 Treatment:control_mid-childhood RAW_FILE_NAME=S12339 SUBJECT_SAMPLE_FACTORS - 120091142 Treatment:control_mid-childhood RAW_FILE_NAME=S12340 SUBJECT_SAMPLE_FACTORS - 120091011 Treatment:control_mid-childhood RAW_FILE_NAME=S12341 SUBJECT_SAMPLE_FACTORS - 100009111 Treatment:control_infant RAW_FILE_NAME=S12371 SUBJECT_SAMPLE_FACTORS - 120091129 Treatment:control_mid-childhood RAW_FILE_NAME=S12374 SUBJECT_SAMPLE_FACTORS - 120091075 Treatment:control_mid-childhood RAW_FILE_NAME=S12375 SUBJECT_SAMPLE_FACTORS - 120091054 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12381 SUBJECT_SAMPLE_FACTORS - 120091070 Treatment:control_mid-childhood RAW_FILE_NAME=S12383 SUBJECT_SAMPLE_FACTORS - 120091015 Treatment:control_mid-childhood RAW_FILE_NAME=S12386 SUBJECT_SAMPLE_FACTORS - 120091050 Treatment:control_mid-childhood RAW_FILE_NAME=S12395 SUBJECT_SAMPLE_FACTORS - 120091178 Treatment:control_mid-childhood RAW_FILE_NAME=S12396 SUBJECT_SAMPLE_FACTORS - 100004372 Treatment:control_infant RAW_FILE_NAME=S12400 SUBJECT_SAMPLE_FACTORS - 120091159 Treatment:control_mid-childhood RAW_FILE_NAME=S12404 SUBJECT_SAMPLE_FACTORS - 120091006 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12405 SUBJECT_SAMPLE_FACTORS - 120091135 Treatment:control_mid-childhood RAW_FILE_NAME=S12408 SUBJECT_SAMPLE_FACTORS - 120091039 Treatment:control_mid-childhood RAW_FILE_NAME=S12409 SUBJECT_SAMPLE_FACTORS - 100039012 Treatment:control_infant RAW_FILE_NAME=S12415 SUBJECT_SAMPLE_FACTORS - 120091024 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12454 SUBJECT_SAMPLE_FACTORS - 120091094 Treatment:control_mid-childhood RAW_FILE_NAME=S12455 SUBJECT_SAMPLE_FACTORS - 120091141 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12458 SUBJECT_SAMPLE_FACTORS - 120091130 Treatment:control_mid-childhood RAW_FILE_NAME=S12462 SUBJECT_SAMPLE_FACTORS - 100003306 Treatment:control_infant RAW_FILE_NAME=S12466 SUBJECT_SAMPLE_FACTORS - 100008020 Treatment:control_infant RAW_FILE_NAME=S12469 SUBJECT_SAMPLE_FACTORS - 100003157 Treatment:control_infant RAW_FILE_NAME=S12474 SUBJECT_SAMPLE_FACTORS - 120091153 Treatment:control_mid-childhood RAW_FILE_NAME=S12475 SUBJECT_SAMPLE_FACTORS - 120091030 Treatment:control_mid-childhood RAW_FILE_NAME=S12476 SUBJECT_SAMPLE_FACTORS - 120091010 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12481 SUBJECT_SAMPLE_FACTORS - 100004274 Treatment:control_infant RAW_FILE_NAME=S12484 SUBJECT_SAMPLE_FACTORS - 120091123 Treatment:control_mid-childhood RAW_FILE_NAME=S12488 SUBJECT_SAMPLE_FACTORS - 120091007 Treatment:control_mid-childhood RAW_FILE_NAME=S12489 SUBJECT_SAMPLE_FACTORS - 100039015 Treatment:control_infant RAW_FILE_NAME=S12493 SUBJECT_SAMPLE_FACTORS - 120091111 Treatment:control_mid-childhood RAW_FILE_NAME=S12530 SUBJECT_SAMPLE_FACTORS - 100004422 Treatment:control_infant RAW_FILE_NAME=S12531 SUBJECT_SAMPLE_FACTORS - 120091174 Treatment:control_mid-childhood RAW_FILE_NAME=S12533 SUBJECT_SAMPLE_FACTORS - 120091036 Treatment:control_mid-childhood RAW_FILE_NAME=S12536 SUBJECT_SAMPLE_FACTORS - 120091173 Treatment:control_mid-childhood RAW_FILE_NAME=S12538 SUBJECT_SAMPLE_FACTORS - 100003162 Treatment:control_infant RAW_FILE_NAME=S12539 SUBJECT_SAMPLE_FACTORS - 120091003 Treatment:control_mid-childhood RAW_FILE_NAME=S12542 SUBJECT_SAMPLE_FACTORS - 120091096 Treatment:control_mid-childhood RAW_FILE_NAME=S12546 SUBJECT_SAMPLE_FACTORS - 120091025 Treatment:control_mid-childhood RAW_FILE_NAME=S12551 SUBJECT_SAMPLE_FACTORS - 120091052 Treatment:control_mid-childhood RAW_FILE_NAME=S12557 SUBJECT_SAMPLE_FACTORS - 120091019 Treatment:control_mid-childhood RAW_FILE_NAME=S12560 SUBJECT_SAMPLE_FACTORS - 120091179 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12561 SUBJECT_SAMPLE_FACTORS - 120091121 Treatment:control_mid-childhood RAW_FILE_NAME=S12565 SUBJECT_SAMPLE_FACTORS - 100002095 Treatment:control_infant RAW_FILE_NAME=S12569 SUBJECT_SAMPLE_FACTORS - 120091001 Treatment:peanut allergy_mid-childhood RAW_FILE_NAME=S12573 SUBJECT_SAMPLE_FACTORS - 100002101 Treatment:control_infant RAW_FILE_NAME=S12576 #COLLECTION CO:COLLECTION_SUMMARY Participants of this study included 122 children from the multi-center NIAID CO:COLLECTION_SUMMARY Consortium for Food Allergy Research (CoFAR) Observational Study (CoFAR2) who CO:COLLECTION_SUMMARY provided stool samples at both infancy and mid-childhood (these are the factors CO:COLLECTION_SUMMARY listed in the table). The recruitment and clinical characteristics of these CO:COLLECTION_SUMMARY CoFAR2 subjects have been previously described. Briefly, 511 children were CO:COLLECTION_SUMMARY recruited at age 3 to 15 months from five US sites (New York, NY, Baltimore, MD, CO:COLLECTION_SUMMARY Little Rock, AR, Denver, CO, Durham, NC).16 The cohort was designed as a CO:COLLECTION_SUMMARY longitudinal study of infants at high risk for developing peanut allergy, and CO:COLLECTION_SUMMARY inclusion criteria included likely egg allergy, milk allergy, and/or moderate to CO:COLLECTION_SUMMARY severe atopic dermatitis with a positive egg and/or milk skin prick test at CO:COLLECTION_SUMMARY enrollment, but no known peanut allergy. 16 Clinical phenotyping of the CO:COLLECTION_SUMMARY subjects, including assessments of peanut allergy, egg allergy, milk allergy, CO:COLLECTION_SUMMARY and atopic dermatitis, were performed at 6-12 month intervals between enrollment CO:COLLECTION_SUMMARY at infancy and mid-childhood (mean age 9 years, SD 0.6 years). All subjects CO:COLLECTION_SUMMARY provided stool samples at baseline and were invited to submit a follow up sample CO:COLLECTION_SUMMARY at mid-childhood. Stool samples were collected from 492 of the children at CO:COLLECTION_SUMMARY baseline and from 122 of the children at mid-childhood. Samples were immediately CO:COLLECTION_SUMMARY stored at -80 o C upon receipt. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Children were categorized as PA if they developed peanut allergy by TR:TREATMENT_SUMMARY mid-childhood and not peanut allergic (NPA) if they did not develop peanut TR:TREATMENT_SUMMARY allergy by mid-childhood. In study design table, subjects were sampled in TR:TREATMENT_SUMMARY infancy and then again mid childhood and placed into either PA or NPA for the TR:TREATMENT_SUMMARY purpose of this study. Peanut allergy was defined based on: (1) confirmed TR:TREATMENT_SUMMARY IgE-mediated reaction (e.g. positive doctor supervised oral food challenge to TR:TREATMENT_SUMMARY peanut and sensitization to peanut), or (2) convincing IgEmediated reaction TR:TREATMENT_SUMMARY (e.g. convincing reaction and sensitization to peanut) at any visit.16 This was TR:TREATMENT_SUMMARY “alternate definition 1” of the parent CoFAR2 study16 . We used this TR:TREATMENT_SUMMARY definition rather than the main definition to avoid inclusion of less convincing TR:TREATMENT_SUMMARY peanut allergy in case ascertainment, as the main definition16 also included TR:TREATMENT_SUMMARY those with peanut sensitization but no history of reaction. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples were weighed into bead blaster tubes with zircon beads and SP:SAMPLEPREP_SUMMARY homogenized in 100% methanol to a final concentration of 10mg/mL including SP:SAMPLEPREP_SUMMARY deuterated SCFA internal standards Chun et al. p.22 (CDN Isotopes). 46 Control SP:SAMPLEPREP_SUMMARY samples were created by combining sample homogenates into a 1mL of pooled sample SP:SAMPLEPREP_SUMMARY (pooled control) or 1mL of methanol (instrument blank). A portion of the pooled SP:SAMPLEPREP_SUMMARY control was then subjected to three successive rounds of extraction to deplete SP:SAMPLEPREP_SUMMARY SCFAs but retain the insoluble particles to generate null matrix material. A SP:SAMPLEPREP_SUMMARY standard curve for the cocktail of SCFAs was prepared in null matrix, and these SP:SAMPLEPREP_SUMMARY samples were extracted side-by-side with the study samples and sequence blanks SP:SAMPLEPREP_SUMMARY (either methanol or null matrix). The resulting SCFA extracts were then SP:SAMPLEPREP_SUMMARY derivatized as described47 for liquid chromatography tandem mass spectrometry SP:SAMPLEPREP_SUMMARY (LCMS) with methanol being used instead of acetonitrile. Samples were analyzed SP:SAMPLEPREP_SUMMARY with a QExactive HF coupled to a Dionex Ultimate 3000. A Waters BEH C18 column SP:SAMPLEPREP_SUMMARY (2.1 x 150mm, 1.7µm) was used with Buffer A as 0.1% formic acid in water, and SP:SAMPLEPREP_SUMMARY Buffer B as 0.1%formic acid in acetonitrile. A gradient elution was used (15%B SP:SAMPLEPREP_SUMMARY to 55%B in 9 min, 200µL/min) and the mass spectrometer was operated in negative SP:SAMPLEPREP_SUMMARY ion mode (HESI, -3.5kV). The order of acquisition was randomized and several SP:SAMPLEPREP_SUMMARY control blocks including blanks and external standards were interspersed SP:SAMPLEPREP_SUMMARY throughout the run to assess instrument performance and quality control of the SP:SAMPLEPREP_SUMMARY derivatization protocol. All analytes were corrected to their respective SP:SAMPLEPREP_SUMMARY internal standard, and the resulting ratio was interpolated against the SP:SAMPLEPREP_SUMMARY matrix-controlled standard curve to quantify the level of SCFA in each sample. SP:SAMPLEPREP_SUMMARY The limit of detection was determined from null-matrix samples for each analyte, SP:SAMPLEPREP_SUMMARY and this limit was imputed for any point falling below the limit of detection. SP:SAMPLEPREP_SUMMARY The interpolated values were used for the downstream analyses, and the imputed SP:SAMPLEPREP_SUMMARY ratio threshold values were used for samples below the limit of detection. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Previously derivatized short chain fatty acids were separated using RP column in CH:CHROMATOGRAPHY_SUMMARY a targeted method. Intrinsic background was accessed by using derivatized blanks CH:CHROMATOGRAPHY_SUMMARY and null matrix blanks. Analytes were detected by direct coupling to MS in a CH:CHROMATOGRAPHY_SUMMARY targeted PRM method. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Waters Acquity BEH C18 (150 x 2mm, 1.7um) CH:SOLVENT_A water and 0.1% formic acid CH:SOLVENT_B acetonitrile and 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS All analytes were corrected to their respective internal standard, and the MS:MS_COMMENTS resulting ratio was interpolated against the matrix-controlled standard curve to MS:MS_COMMENTS quantify the level of SCFA in each sample. The limit of detection was determined MS:MS_COMMENTS from null-matrix samples for each analyte, and this limit was imputed for any MS:MS_COMMENTS point falling below the limit of detection. The interpolated values were used MS:MS_COMMENTS for the downstream analyses, and the imputed ratio threshold values were used MS:MS_COMMENTS for samples below the limit of detection #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Absolute Intensity MS_METABOLITE_DATA_START Samples 120091175 120091009 100003774 100004316 100009066 120091151 100005379 120091095 100003790 120091008 120091072 100009114 100005348 120091055 100005009 120091046 120091109 120091021 100003337 120091049 120091124 120091155 100007042 120091170 120091004 120091022 120091097 120091177 120091051 120091002 120091106 100003757 120091020 120091017 120091149 120091013 120091104 100003016 120091034 100005429 120091059 120091150 120091078 120091062 120091176 120091031 100009197 100009308 100003417 100005108 120091132 120091005 120091018 100003336 120091037 100005426 120091138 120091074 120091148 120091044 100007026 120091028 120091110 120091026 100003423 100003322 120091134 120091125 100004390 120091165 120091098 100005117 120091057 120091067 100008014 120091128 120091041 120091027 120091091 120091012 120091029 100008017 120091063 120091056 100002299 120091182 100005418 100006030 120091076 120091016 120091162 120091161 120091131 100004304 120091160 100003178 120091000 120091077 100005050 100003067 100007013 120091152 120091069 120091168 120091142 120091011 100009111 120091129 120091075 120091054 120091070 120091015 120091050 120091178 100004372 120091159 120091006 120091135 120091039 100039012 120091024 120091094 120091141 120091130 100003306 100008020 100003157 120091153 120091030 120091010 100004274 120091123 120091007 100039015 120091111 100004422 120091174 120091036 120091173 100003162 120091003 120091096 120091025 120091052 120091019 120091179 120091121 100002095 120091001 100002101 Factors Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_infant Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_infant Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:peanut allergy_infant Treatment:control_infant Treatment:control_infant Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:peanut allergy_infant Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:peanut allergy_infant Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_infant Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:control_mid-childhood Treatment:peanut allergy_mid-childhood Treatment:control_mid-childhood Treatment:control_infant Treatment:peanut allergy_mid-childhood Treatment:control_infant Formic acid 2682892 2504962 2919440 2082360 1938136 2481051 1779468 2757503 3113872 2767424 3351875 2653038 2703405 2119086 1820707 2045482 2753148 2305255 6421302 3103418 2580924 3270535 3323600 1474493 1509669 2176810 1931236 2277160 1569386 1452137 1339318 3877427 2221149 1763480 1620983 1604805 1503395 1449542 1445268 961686 1457702 1139904 901905 1570670 1183121 947374 725550 2267040 940083 1241283 890253 884004 770391 757545 763386 680321 1143337 1264798 1409132 1291844 1167800 1824707 1946573 1303755 1843347 1328752 1189043 2301298 1056530 805458 1536103 1087071 963404 1921523 1216179 1571657 1017161 1192710 1060431 1101732 1305362 1046671 991834 919249 5328934 889549 948938 1832914 1498614 1335243 1338730 1993899 1423928 1715418 1425319 1184417 1544441 1610821 1968030 2412240 1310148 1267456 1326696 1226090 1156070 1168706 541933 633692 638307 754564 832006 751852 582445 531079 448169 659230 989502 612004 420247 579158 2216582 1149109 1197559 1778898 1301078 1608937 1660035 1149914 868627 1166243 1020223 863673 938896 814531 1584586 1432052 1546651 1476472 1592231 1008840 1761914 1041300 1345322 1526675 1223184 1479855 1001981 1063580 1208646 1742998 Formic acid-d-2H-1 2785 4141 2531 2839 2965 3286 2944 4218 2751 4636 4687 8695 3048 2747 2666 3377 2687 3759 6097 2833 2912 2818 3852 6335 2721 2541 3058 4721 3403 4135 6794 2716 5384 5117 3494 4866 2804 5878 4199 2545 2626 5970 9183 3446 2950 3410 2537 3971 2627 3344 3329 3522 7185 8486 3249 2665 3833 2314 2538 3677 7398 3019 2261 1738 4170 2510 2146 4883 12366 3658 17622 18924 20098 16913 18956 21941 16942 16826 16349 17333 18605 20468 18981 16779 18371 18417 19084 17756 18230 18969 19640 20603 18577 16421 19159 20795 18049 20249 15976 17012 19449 17812 15685 16980 21944 15736 7185 2829 4647 8597 4986 4708 3110 4205 8525 3879 3185 3980 3419 3588 3658 4579 6977 11139 3118 5833 4447 3139 3176 2900 2951 3336 5337 8006 11699 8435 3224 4900 3514 6449 6975 8838 3589 5644 3768 3691 5533 8862 4006 3888 Acetic acid 28219488 18066816 18850558 27017546 40388624 24334362 28106428 24188122 34581776 23010860 27617284 51739280 21573046 21553034 48088324 12542788 19837206 11592087 34697148 29257890 15119768 18685666 8277865 23109398 14672829 14652339 21968886 14512001 16996926 16415615 30443320 31260750 14153325 12564714 12192237 12888421 9883775 17429464 6951633 47617692 29055292 11145328 28148032 24284122 19512840 7455624 43589144 51269336 52714696 24354970 23216584 8703081 7980404 24199758 5111070 9167005 12925524 33440906 14584296 31971342 13757337 17614228 26636402 14345507 34280984 23269746 8826669 12559196 22622984 8819140 23414418 34013428 19713054 14297579 40626772 13918191 13256601 26601938 16225066 12833195 11070737 36395092 8463936 12758616 25094176 7856804 32480298 55995768 24758308 23845114 8273376 35262092 9675313 18213202 25139642 33418762 8633627 16579926 25461994 23780432 43706748 15768554 19399428 13277870 24977648 12904672 31408176 17904486 10805316 18284488 7642353 9810746 19605278 13646267 17521240 10944405 2217514 6309304 13030839 13353381 58650868 21221908 19637048 19340712 29586970 3242289 34228604 26963150 14559629 14474573 21545866 12774768 6467850 12074218 20154462 24667738 23807612 18546068 27233738 57666220 14732535 20227282 21317178 21895406 18246828 22098486 10596763 24970886 9866529 5409200 Acetic acid-d3-2H-3 52911108 59126496 57221744 58496788 53848912 58085480 50462624 57544956 53467164 60688896 54012216 52555044 48264328 56138324 44817376 68914784 59005792 50498852 46970988 45286640 49574312 42323040 54794308 42913288 41526172 41265728 39068312 42257728 39319256 40281532 36307028 33645124 36516992 36335684 32467556 28225580 26417538 23800068 25252912 49690452 49118624 58000228 43458120 51274468 49190496 48000580 40629400 40978624 41030160 44851336 36247876 40583992 37908360 33581764 33149028 33178398 42229112 47298832 47149408 44439988 43804168 37382196 38186012 39114408 35933796 31202954 35424608 32824814 31649094 26093408 36052264 45238592 41272996 41196700 39374300 42188712 41197992 39138448 37363692 32824772 35403164 29929838 32196786 30132172 32900384 25779138 25969248 64690736 56082864 56768372 49146068 56020616 52439332 51032892 45954196 46507116 49430764 45442708 41883016 43838408 34818316 33532054 40537668 35020384 31224550 32444154 31063466 27675952 26647126 28104410 33173106 28021698 24238076 22222184 17953230 21001858 21511874 19657910 20755402 19883998 89043928 44776068 51062484 64261384 52139068 61839184 34443472 51996300 37829928 36314552 34779016 29388874 32870112 29660154 57948044 57559824 51595844 47559144 53562756 45290584 49773080 49421060 45459132 45112440 43647740 43222832 35996660 35176852 34553464 32641998 Propionic acid 13638731 10753953 12583343 6707587 9765999 19058594 3363960 13246289 29289148 23278314 10367631 12405847 12565623 15782541 21321554 6136544 7609412 6465608 7351338 19926186 7611290 10336280 2611632 20747310 9067198 6630134 12295970 8858865 8386842 10384950 12822321 11475646 8045624 8244629 6864942 8207070 6199530 10626574 3170315 25045508 14356150 12789617 14630761 15630439 9146913 6798132 14628525 10136687 10671936 11002899 7374920 6381395 5747728 8513188 4478418 6467076 5895204 20955318 14041740 26056934 11986255 7456724 4895595 7936446 5097373 11789302 7385178 6908076 14613673 6209490 8850843 9826645 12636232 11573826 6672784 10191485 10996878 8112744 15156972 6675036 6745119 5833948 7791979 8502471 2093117 5583454 9950766 14348915 12987108 17661176 7227260 17700074 7418282 9240474 14304850 28149096 7050952 9545462 21164802 3464336 14386999 6347370 8428518 5885923 10242375 7885679 16442027 13285507 4599638 9853231 5082474 4479014 11068807 4180126 13657801 4963883 1281769 3256194 8835989 5998666 33722184 8706394 12454845 11323718 27055122 4084890 9240249 18999368 10074555 8523145 25479924 5403675 4852272 3792084 14458206 20344206 11494594 8219212 26682116 8124982 15102733 14047984 15468106 19253504 8471262 9618535 6043268 5562832 6809022 2578918 Propionic acid-d5-2H-5 75741608 82056552 75924512 76332456 79644080 80796208 71148536 82484496 79468464 84824344 75156864 75103176 71262096 79558184 68512120 92063168 75018328 69387752 61501884 63932252 70302864 61735156 71492952 59448932 63079264 56420476 58555156 57059548 57618524 56884880 50555788 48938996 49342464 48865636 46367668 40837772 37361036 34967024 35010540 71328592 73167816 73733176 66097580 75726904 65924964 66600312 66565540 61710332 65571132 64626168 53802480 53710896 51864264 48931928 47510608 45038556 61876660 69687320 63402512 60549280 60578776 50964516 53633664 56944512 53729356 43816076 47832288 44822236 44053528 38013356 56242872 69875944 65793816 66470700 63137684 62073892 65557428 62346680 58583200 51585308 53935228 46855204 49722004 49007056 51285716 41925460 41124768 83519608 87007008 89889144 68595144 80756792 74772392 72513312 68962024 71559656 71326472 67961296 65524724 62555292 51924708 47129400 59625068 54817400 45686548 50899416 44928336 41737492 39846216 37694288 47830676 41521120 34306060 32013150 26093638 28752594 31160578 27804350 29569712 26147970 129824560 66248920 76062568 92716320 77209080 84675608 55216920 72717528 54502072 51901644 49515968 41579824 46426932 43325168 86907200 82767624 74668968 69257872 76840824 71041920 73295728 69771544 66874168 63617576 60744536 62716500 51068476 51060520 49367792 47654620 Isobutyric acid 6525235 4480240 1801817 3783399 6915767 10801955 132105 12241950 7871630 10762896 8782017 15930807 7082106 6990279 11634561 5818162 5616676 1198596 1217237 25426354 7764888 4601236 606496 11884414 4535062 4313896 7898202 10085875 4828425 4932332 12984617 3886148 6055530 3699246 6994882 3891879 2715997 5302576 3004604 12992945 3904423 597389 3972078 2886864 1393582 1495998 4787593 851062 2589906 3928059 2349288 1093864 1565676 1468278 960789 2445402 1409579 7184147 3797404 4868836 1732874 1830587 3711813 1036106 1490840 416854 1519998 1146240 1317131 969980 4468733 4485279 4428324 8244544 5017881 2431672 2468960 9944597 8071252 4713026 1971021 11642696 2583292 2425152 173288 1455218 3888243 3893834 4281299 2044924 1026266 6343643 2013269 500750 2265857 3547832 1151671 1538821 1909902 3290253 10802050 3184680 6758552 1830516 4940383 1009126 204990 725882 104903 165050 256152 137977 278470 79041 368470 110501 35957 96132 315764 152898 38005784 10281236 13061200 8976325 7051442 581603 16065522 31577136 8724092 7853721 5689450 4464996 3201719 2775079 9775314 9289164 11553406 6763468 22719150 20140888 22819390 13379559 5956772 13101365 5378799 22875424 4711100 4475571 5983814 2963526 Isobutyric acid-d3-2H-3 137905856 135572064 129387056 131952792 121261048 134792144 115025704 132517264 131250128 139321968 125059416 124974920 117506088 122012264 118359288 148770848 135692208 114449360 108544736 103220184 117679960 105120488 124965864 109444824 101652608 101282120 97815224 99845464 96202056 97400672 89942584 87497256 86083352 85330584 82583728 72090728 62913928 62392556 62494068 119483960 119453048 129067560 116155544 115445352 116119256 109483008 109287424 107702872 105317712 106567576 93564616 89880160 89471352 85410304 77760096 79438848 99410048 118941560 109992880 104330368 108573552 93447976 95521624 93820592 94037496 81005632 82395664 82767680 73912344 69471872 111497328 135516880 116128904 118283872 116037192 125093616 123407560 122447760 110008608 101020968 111446216 91549480 99149984 95721768 100757584 83404288 77901712 166205120 160801216 159514784 130150192 147141984 143339776 137713232 124492368 135166480 142074768 135511440 127219848 119750304 97112240 87206080 113100296 101659368 85641464 93728568 24441768 45404124 18983734 35288872 76023672 44066808 32626254 22992448 20819688 24128190 41904472 22921580 25567898 18017462 232398336 115391816 133263424 157584864 135305040 150962960 96267744 131741392 98569488 97051984 94434528 77608120 85955672 82868304 148500416 142044880 130908832 122900048 136714576 120538712 122943224 123596696 113433616 112311904 106366520 110681520 91742792 92378416 90651512 85124264 Butyric acid 15655537 9201506 4219841 7027161 13169299 23295662 257230 29444150 15152675 20730834 18743840 38117504 11718483 12551319 25234710 10491005 11551743 1878382 2163381 36970996 13196634 8020470 1280492 21541980 8219608 8233806 14219155 15976632 12994991 7460008 18405360 13502610 7903023 5175129 11159589 6478638 4306330 12056583 3951196 26541584 20879826 5732768 24117200 18845294 7129782 4456894 11851725 5740852 12627260 9800954 26822758 3843191 2547822 9699144 3273382 3470553 5598970 42955968 11079840 30123102 2885279 12203223 25141202 11319587 8595038 3449602 12861710 5378094 10527818 3239830 18185526 23756668 13991888 27824238 21718568 7944798 6303646 28396160 28979758 10186125 7318472 26843670 6074888 8945272 135429 4458441 15810116 27884880 11770684 19093486 3899038 27237232 5472546 1356844 18906222 10779434 9167384 11454185 6532446 24506872 18899950 10117913 14942997 4666368 12280899 7000764 8058878 23272630 3652418 17203576 5626178 5640648 16452204 9558174 10505181 6611407 630019 3899417 3887219 5004938 51080768 11730104 21277496 10050189 7760784 710044 30930746 32997292 11071251 9760580 6282332 5764226 3541773 3483606 11958825 10621927 18787394 8777262 24469224 24783782 28070272 15406757 8065408 19661052 7588397 27010672 5924274 5455506 7426904 3045603 Butyric acid-d3-2H-3 118458416 105459632 105754288 113986464 107324472 111181928 101132512 105482568 113544360 120309200 111434376 104964216 90100416 100411528 98928064 125858784 105693592 97214288 93567944 83296488 90422704 92064488 98553560 82966184 85444456 86447104 82868904 81735200 78266176 79698960 62879644 77420560 63026316 69745632 59823740 59465332 52674292 49237268 50775552 106935992 99567640 111056952 89787904 96879704 97454432 97496168 90358840 90892720 90981792 92104192 73453688 85765360 78471152 69828448 68009352 68669432 87897672 90784208 95032048 93478128 85647176 75122944 78695200 80440808 74339048 65165448 71110448 67047504 67580160 57870864 94711680 114729712 103505800 107927568 99314680 108744552 107766528 97974512 93351912 85036120 87351192 71657968 83237944 81986680 88056712 68620208 69443352 140057200 125242848 125898416 108550424 114092912 121253176 117128264 104301416 105839744 119134520 105220360 105075880 95886536 82076936 76553672 91291128 81689952 69376184 76350160 76841200 68782880 52477992 59140944 87439296 62997084 56798836 48580820 43302588 44319968 50836688 48375556 53523900 46701620 156301776 80156656 108343160 103929760 87272040 112850520 79945416 65578620 73482664 67579336 63684924 59811460 56725208 58724860 92112544 89656472 106060696 85682816 85386320 90525240 89584000 85336648 77695232 87855672 82555064 69309456 70486360 68303368 65138176 49896004 Isovaleric acid 2384854 683775 2305015 1240865 2216170 2176705 76655 2914926 5114587 4581996 733525 2208869 1730329 1893299 7842139 4710680 797485 1040211 69811 1105926 135971 997455 98034 2281417 1040445 1187337 3467611 929726 1376667 2201060 2919584 176810 2521690 884136 1097222 1422973 842592 608982 542626 15034303 2418086 558467 4318109 2840579 1803775 1520775 5818108 596313 2249371 3891500 1696854 1126843 1892970 1372962 895912 1857543 1320745 1103000 4611160 4753210 1995932 726409 54997 571110 323100 420258 727448 119201 1203540 990652 2520372 365137 1150318 4538578 335441 2620701 1626694 348132 470970 2740184 860564 1158826 808206 1574756 163358 1321527 2461779 4566936 4758672 2181237 1121009 875103 2046176 581619 2371025 3658038 1490811 1395559 1404819 1035528 5496680 3816580 1113413 947671 1247410 892011 1764992 2546074 502772 534730 651712 455454 1142771 131111 2341700 294245 40918 306948 1405597 1119676 5267350 1633602 415360 5773170 1605648 268715 497929 2571066 1608190 1540852 1384011 1447592 479001 562524 2570826 4498288 4158841 806570 4526804 3772627 7758450 3851977 1003876 778895 863535 1853546 1974120 1540698 1342918 4256688 Isovaleric acid-d9-2H-9 120243216 126439424 118059872 116141280 124414216 116746952 107968120 126026232 121436784 128800104 111500304 117598344 102731824 118434312 113638480 134200488 117213648 99266944 98214944 94732712 106625368 96764760 108029640 101137216 98844424 94190256 87500208 92644504 85388048 86966192 81786496 79014768 81232672 76882328 73734504 63605980 57882864 54359264 56712780 104281208 107448936 119533416 110236432 108003168 98597744 102703832 93042376 94378776 93282328 91894952 83791312 85310824 75481120 79105576 70077960 67618816 89723048 101786000 101777368 95233768 94925248 85458392 87722560 87669968 85098600 73651368 75405232 73315320 66244532 64697276 107146528 134856304 121898680 122149840 115775192 119614864 119040888 121122016 112453528 97483624 104256904 88569568 95084664 90380816 96223208 80000752 78023856 148590384 145518496 151155552 116935360 135566848 128961784 121914432 116545344 125281328 128429536 120320432 108736648 108726544 93003464 84134080 105438120 88603632 82534472 93174168 60881384 56921216 46662500 52010840 81749736 57347252 52991604 47793340 41765780 39768924 47515056 32964736 38427380 35667192 210195152 114516688 132159872 150188800 129193072 150972224 91236640 128159632 91300408 89872688 85534496 73363224 80533336 72245872 136779904 125742256 119366504 111703600 122761320 108402200 115963248 114880568 105297328 100084632 94527608 97483960 84588168 81310248 80377888 75731104 Valeric acid 2780539 348394 190139 157264 2051388 3296048 82036 3042697 655652 4194078 478712 2237240 2750203 3150151 998530 3162502 973846 945808 90062 4328883 842078 1248224 71001 3603074 1357990 277951 3587610 1977052 1773260 1904079 4028412 183176 2920812 1085914 1665937 1224767 216381 492757 614746 6061849 3385414 1104302 3449744 4380327 1705492 1495398 341701 100263 316913 1061489 2769293 1032358 1237328 220840 985208 1214823 1184193 4074597 4646618 4444998 182996 1212698 97379 1290483 1105274 84943 1695151 594870 535164 1110302 2959351 1006280 2245272 4193714 220516 2370110 3900902 553322 1577962 2391644 1426693 1891915 289872 1824048 65750 1581201 4153352 1230472 3673655 2405955 988442 518865 1669250 121957 3080256 1214268 2085006 1807629 3410541 439940 817074 2629383 1689085 1970786 2011039 1265457 3782076 3642210 694204 1064116 640454 619421 1747617 417164 8984870 465813 39844 376426 1340414 984211 7137678 1722254 749951 3690254 463758 97595 861109 3144683 2538239 1692860 251306 1510301 601554 145647 2582888 4562801 3750727 952098 4850202 540769 5384720 3071744 1420732 2722939 1455220 4206330 1543570 137460 1642996 116143 Valeric acid-d3-2H-3 125715672 130859192 115952024 124524744 126650056 137235824 125885856 127947312 126022432 146510576 119747600 118811480 118058816 125158272 113571328 143821168 121208088 105745080 106331992 97650616 114434840 100076496 120893272 101273648 108812160 98195368 91265432 97986024 94071448 96988384 87130032 81525040 82638728 84133360 77512992 72344200 62328652 59772668 63719072 119526528 113754360 121658264 102168560 119286552 104449976 104895048 103171632 98759240 102062040 99925168 83837344 97519336 86585464 84841656 81910864 76682320 101200024 117188536 100172232 101042280 94006928 89283048 88327368 96666592 92117080 79515152 85474216 79846968 74829152 67114640 114513544 134184200 128028104 127973384 122554712 126064080 130636736 126859736 115904328 100512328 111980576 94548768 103698384 93876816 104786616 86169552 83566208 168055568 154136752 146803072 120828504 140140544 131492912 135799216 125833416 134695408 142742240 128334512 122319104 111868376 104024696 90708728 101818576 94746088 87941080 88111920 67990928 53789144 48773440 48253160 82176024 62372196 55350544 45100296 40538376 41350388 47960032 36435316 42134736 39922508 221615024 118454448 133291328 163575392 137976960 151923200 93994240 127569208 100446040 95610304 93701600 74988600 87924384 78686728 138784192 136321184 127845752 116857376 128399968 117017464 123777808 121323032 112190296 108014664 101876608 106992752 90207240 87589824 84847432 80843064 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formic acid Formic acid-d-2H-1 Acetic acid Acetic acid-d3-2H-3 Propionic acid Propionic acid-d5-2H-5 Isobutyric acid Isobutyric acid-d3-2H-3 Butyric acid Butyric acid-d3-2H-3 Isovaleric acid Isovaleric acid-d9-2H-9 Valeric acid Valeric acid-d3-2H-3 METABOLITES_END #END