#METABOLOMICS WORKBENCH davidhuy_20200528_014744 DATATRACK_ID:2023 STUDY_ID:ST001431 ANALYSIS_ID:AN002393 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE A Compromised Developmental Trajectory of the Infant Gut Microbiome and PR:PROJECT_TITLE Metabolome in Atopic Eczema PR:PROJECT_SUMMARY Evidence is accumulating that the establishment of the gut microbiome in early PR:PROJECT_SUMMARY life influences the development of atopic eczema. In this longitudinal study, we PR:PROJECT_SUMMARY used integrated multi-omics analyses to infer functional mechanisms by which the PR:PROJECT_SUMMARY microbiome modulates atopic eczema risk. PR:INSTITUTE National University of Singapore PR:LAST_NAME Ta PR:FIRST_NAME Le Duc Huy PR:ADDRESS MD1 - Tahir Foundation Building (MD1), Level 15, Department of Paediatrics, PR:ADDRESS Allergy & Immunology Division, National University of Singapore (NUS), 12 PR:ADDRESS Science Drive 2. Singapore 117549 PR:EMAIL huy.taleduc13@sps.nus.edu.sg PR:PHONE 6596123681 PR:DOI http://dx.doi.org/10.21228/M8N104 #STUDY ST:STUDY_TITLE A Compromised Developmental Trajectory of the Infant Gut Microbiome and ST:STUDY_TITLE Metabolome in Atopic Eczema -(targeted SCFAs profiling) ST:STUDY_SUMMARY Evidence is accumulating that the establishment of the gut microbiome in early ST:STUDY_SUMMARY life influences the development of atopic eczema. In this longitudinal study, we ST:STUDY_SUMMARY used integrated multi-omics analyses to infer functional mechanisms by which the ST:STUDY_SUMMARY microbiome modulates atopic eczema risk. ST:INSTITUTE National University of Singapore ST:LAST_NAME Ta ST:FIRST_NAME Le Duc Huy ST:ADDRESS MD1 - Tahir Foundation Building (MD1), Level 15, Department of Paediatrics, ST:ADDRESS Allergy & Immunology Division, National University of Singapore (NUS), 12 ST:ADDRESS Science Drive 2. Singapore 117549 ST:EMAIL huy.taleduc13@sps.nus.edu.sg ST:PHONE 6596123681 ST:SUBMIT_DATE 2020-05-28 #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]Additional sample data SUBJECT_SAMPLE_FACTORS - SCFA_S1 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S10 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S103 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S104 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S105 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S106 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S11 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S113 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S114 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S115 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S116 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S121 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S122 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S123 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S125 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S126 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S127 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S131 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S132 Treatment:Control RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S14 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S142 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S143 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S144 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S147 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S148 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S149 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S15 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S16 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S169 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S17 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S170 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S171 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S172 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S175 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S176 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S177 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S183 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S184 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S2 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S21 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S22 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S23 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S29 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S3 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S30 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S31 Treatment:Control RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S32 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S38 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S39 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S40 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S41 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S42 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S43 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S48 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S49 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S50 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S51 Treatment:Control RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S52 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S53 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S56 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S57 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S59 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S60 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S61 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S65 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S66 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S67 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S72 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S73 Treatment:Control RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S8 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S80 Treatment:Control RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S81 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S82 Treatment:Control RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S85 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S86 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S9 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S92 Treatment:Control RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S93 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S94 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S95 Treatment:Control RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S96 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S97 Treatment:Control RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S100 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S101 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S102 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S107 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S108 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S109 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S110 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S111 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S112 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S12 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S124 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S13 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S134 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S135 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S136 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S137 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S138 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S139 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S140 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S141 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S145 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S146 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S150 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S151 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S152 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S153 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S154 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S155 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S156 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S157 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S158 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S159 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S160 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S161 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S162 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S163 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S164 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S165 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S166 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S167 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S168 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S173 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S174 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S178 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S179 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S180 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S24 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S25 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S26 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S27 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S28 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 4.zip SUBJECT_SAMPLE_FACTORS - SCFA_S33 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S34 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S35 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S36 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S37 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S4 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S44 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S45 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S46 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S47 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S5 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S58 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S6 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S68 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S69 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S7 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S74 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 1.zip SUBJECT_SAMPLE_FACTORS - SCFA_S75 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S76 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S77 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S78 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip SUBJECT_SAMPLE_FACTORS - SCFA_S79 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S87 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 6.zip SUBJECT_SAMPLE_FACTORS - SCFA_S88 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 5.zip SUBJECT_SAMPLE_FACTORS - SCFA_S89 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S90 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S91 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 2.zip SUBJECT_SAMPLE_FACTORS - SCFA_S98 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 7.zip SUBJECT_SAMPLE_FACTORS - SCFA_S99 Treatment:Eczema RAW_FILE_NAME=SCFA_Set 3.zip #COLLECTION CO:COLLECTION_SUMMARY Stool samples were collected by the parents using sterile faeces containers and CO:COLLECTION_SUMMARY stored at -20oC at home. Samples were then transported to the lab in cold chain CO:COLLECTION_SUMMARY within 20 hours of sample collection for processing. After processing, sample CO:COLLECTION_SUMMARY were stored at -80oC until further analysis. CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Control vs Eczema (Non-allergen sensitized atopic eczema, Allergen-sensitiized TR:TREATMENT_SUMMARY atopic eczema) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 500 L of ice-cold extraction solvent (1:1 v/v ACN/water) containing 10 M of SP:SAMPLEPREP_SUMMARY d5-benzoic acid as internal standard (IS) was added to 250 mg of wet stool SP:SAMPLEPREP_SUMMARY sample and subjected to vortex mixing for 5 min at ambient temperature (24 ± 1 SP:SAMPLEPREP_SUMMARY ◦C). The ratio of extraction solvent to wet sample weight was kept constant (2 SP:SAMPLEPREP_SUMMARY L:1 mg) to prevent variable extraction efficiencies. The suspension was then SP:SAMPLEPREP_SUMMARY centrifuged at 18 000g for 10 min at 4 ◦C. The supernatant was carefully SP:SAMPLEPREP_SUMMARY removed and centrifuged again at 18 000g for 10 min at 4 ◦C. An aliquot of 100 SP:SAMPLEPREP_SUMMARY L was subsequently derivatized using a final concentration of 10 mM aniline and SP:SAMPLEPREP_SUMMARY 5 mM EDC for 2 h at 4 ◦C. The derivatization reaction was quenched using a SP:SAMPLEPREP_SUMMARY final concentration of 18 mM succinic acid and 4.6 mM 2-mercaptoethanol for 2 h SP:SAMPLEPREP_SUMMARY at 4 ◦C. An aliquot of each sample was further diluted 100-fold. All samples SP:SAMPLEPREP_SUMMARY were stored at 4 ◦C until analysis on the same day #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Water and HPLC-grade isopropanol, both acidified with 0.1% formic acid were used CH:CHROMATOGRAPHY_SUMMARY as mobile phases A and B respectively. Chromatographic separation was achieved CH:CHROMATOGRAPHY_SUMMARY using an Acquity UPLC HSS T3 1.8 M, 2.1 mm x 100 mm column at a flow rate of CH:CHROMATOGRAPHY_SUMMARY 0.35 mL/min under the following condition: isocratic 15% B (0.00 − 2.00 min), CH:CHROMATOGRAPHY_SUMMARY linear gradient 15% to 33% B (2.01–6.00 min), linear gradient 33% to 34% B CH:CHROMATOGRAPHY_SUMMARY (6.01–7.50 min), linear gradient 34% to 36% B (7.51–12.00 min), isocratic CH:CHROMATOGRAPHY_SUMMARY 100% B (12.01–13.00 min), isocratic 15% B (13.01–15.00 min). Using an CH:CHROMATOGRAPHY_SUMMARY autosampler thermostatted at 4 ◦C, 1 L of each sample was injected onto the CH:CHROMATOGRAPHY_SUMMARY column maintained at 50 ◦C. The needle was flushed with methanol postinjection CH:CHROMATOGRAPHY_SUMMARY to minimize carry-over effect. CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm,1.8um) CH:FLOW_GRADIENT isocratic 15% B (0.00 - 2.00 min), linear gradient 15% to 33% B (2.01-6.00 min), CH:FLOW_GRADIENT linear gradient 33% to 34% B (6.01-7.50 min), linear gradient 34% to 36% B CH:FLOW_GRADIENT (7.51-12.00 min), isocratic 100% B (12.01-13.00 min), isocratic 15% B CH:FLOW_GRADIENT (13.01-15.00 min). CH:FLOW_RATE 0.35 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% isopropanol; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Ion trap MS:MS_TYPE ESI MS:MS_COMMENTS ion spray voltage, 5500 V; temperature, 500 ◦C; curtain gas, 20 psi; ion MS:MS_COMMENTS source gas 1, 18 psi; and ion source gas 2, 18 psi. Data were acquired in MS:MS_COMMENTS scheduled MRM mode using a 30 s detection window. More details available at MS:MS_COMMENTS Chan, J. C.; Kioh, D. Y.; Yap, G. C.; Lee, B. W.; Chan, E. C., A novel LCMSMS MS:MS_COMMENTS method for quantitative measurement of short-chain fatty acids in human stool MS:MS_COMMENTS derivatized with (12)C- and (13)C-labelled aniline. Journal of pharmaceutical MS:MS_COMMENTS and biomedical analysis 2017, 138, 43-53. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nM MS_METABOLITE_DATA_START Samples SCFA_S1 SCFA_S10 SCFA_S103 SCFA_S104 SCFA_S105 SCFA_S106 SCFA_S11 SCFA_S113 SCFA_S114 SCFA_S115 SCFA_S116 SCFA_S121 SCFA_S122 SCFA_S123 SCFA_S125 SCFA_S126 SCFA_S127 SCFA_S131 SCFA_S132 SCFA_S14 SCFA_S142 SCFA_S143 SCFA_S144 SCFA_S147 SCFA_S148 SCFA_S149 SCFA_S15 SCFA_S16 SCFA_S169 SCFA_S17 SCFA_S170 SCFA_S171 SCFA_S172 SCFA_S175 SCFA_S176 SCFA_S177 SCFA_S183 SCFA_S184 SCFA_S2 SCFA_S21 SCFA_S22 SCFA_S23 SCFA_S29 SCFA_S3 SCFA_S30 SCFA_S31 SCFA_S32 SCFA_S38 SCFA_S39 SCFA_S40 SCFA_S41 SCFA_S42 SCFA_S43 SCFA_S48 SCFA_S49 SCFA_S50 SCFA_S51 SCFA_S52 SCFA_S53 SCFA_S56 SCFA_S57 SCFA_S59 SCFA_S60 SCFA_S61 SCFA_S65 SCFA_S66 SCFA_S67 SCFA_S72 SCFA_S73 SCFA_S8 SCFA_S80 SCFA_S81 SCFA_S82 SCFA_S85 SCFA_S86 SCFA_S9 SCFA_S92 SCFA_S93 SCFA_S94 SCFA_S95 SCFA_S96 SCFA_S97 SCFA_S100 SCFA_S101 SCFA_S102 SCFA_S107 SCFA_S108 SCFA_S109 SCFA_S110 SCFA_S111 SCFA_S112 SCFA_S12 SCFA_S124 SCFA_S13 SCFA_S134 SCFA_S135 SCFA_S136 SCFA_S137 SCFA_S138 SCFA_S139 SCFA_S140 SCFA_S141 SCFA_S145 SCFA_S146 SCFA_S150 SCFA_S151 SCFA_S152 SCFA_S153 SCFA_S154 SCFA_S155 SCFA_S156 SCFA_S157 SCFA_S158 SCFA_S159 SCFA_S160 SCFA_S161 SCFA_S162 SCFA_S163 SCFA_S164 SCFA_S165 SCFA_S166 SCFA_S167 SCFA_S168 SCFA_S173 SCFA_S174 SCFA_S178 SCFA_S179 SCFA_S180 SCFA_S24 SCFA_S25 SCFA_S26 SCFA_S27 SCFA_S28 SCFA_S33 SCFA_S34 SCFA_S35 SCFA_S36 SCFA_S37 SCFA_S4 SCFA_S44 SCFA_S45 SCFA_S46 SCFA_S47 SCFA_S5 SCFA_S58 SCFA_S6 SCFA_S68 SCFA_S69 SCFA_S7 SCFA_S74 SCFA_S75 SCFA_S76 SCFA_S77 SCFA_S78 SCFA_S79 SCFA_S87 SCFA_S88 SCFA_S89 SCFA_S90 SCFA_S91 SCFA_S98 SCFA_S99 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema Treatment:Eczema 2-Methylbutyric acid 39.4667 2615.2412 1613.8086 8000.2562 1846.3291 1876.7762 153.7100 909.5729 3727.7259 5543.0760 327.4996 10366.8587 3935.9138 1149.7751 8589.0430 6092.6750 943.4553 7020.9303 5259.6049 662.2937 5288.4003 16319.1403 28245.8727 297.8072 1.1083 4458.8482 6410.6202 77.0205 3724.1974 204.0778 13975.9835 5788.9918 5972.9098 55.4338 5.9685 7711.4576 1614.6365 1023.9713 2891.6560 1745.5349 5485.8759 389.0562 3083.6709 3987.1877 66.8145 1873.2602 6.7986 33.5141 7.9251 7493.6363 183.4592 4484.1991 809.7998 10443.4165 5221.2145 268.5667 696.6823 2574.8320 10290.9650 10395.9031 3705.7199 1469.1750 11111.4876 14753.8496 8119.3163 6711.3550 3162.1289 2172.1709 532.6535 2273.2117 3574.2518 7972.9039 7368.3678 9.7291 7494.8890 1487.7122 3650.8938 5539.6903 2629.4402 4225.1761 6692.3922 4667.5429 13201.7605 907.1626 5006.1035 22.7594 5619.5804 669.0690 4443.5206 4007.4481 4869.2900 3179.7735 3440.9430 1401.3084 51.1679 2.1220 4743.1211 4226.0913 271.1246 892.4600 90.7153 49.2730 1548.3420 6954.6106 27.0762 16210.9286 2528.3823 51.0767 5744.7697 1544.8620 10946.6108 736.3745 4570.2663 1244.6893 770.3939 3.9139 17.5383 22799.5378 8019.6854 657.4423 3002.6260 23.4998 12005.6155 6440.5478 647.9065 1164.7912 1148.9439 763.0103 5219.0929 4735.0562 6068.4931 3059.5439 31.2177 5558.0850 6274.9730 992.2576 4916.0185 2751.8364 36.6659 4897.6984 12.4849 2558.8194 50.1701 19.6042 45.2429 7367.0028 9655.0592 76.6315 28286.7656 3472.9924 559.6942 20033.5399 11527.8547 17101.4034 6136.0226 6278.3857 3515.2773 796.2142 3957.8229 1997.4440 1834.0319 Acetic acid 76736.9432 834066.3742 132982.0932 768314.8242 472164.5726 396894.9018 103790.6219 234292.9096 831743.5533 1166029.8870 71900.7287 492066.0175 323538.2438 358740.5515 440910.7672 621036.2648 67051.2727 1092086.2990 303999.1513 394418.4717 492968.1345 577541.8685 945013.4832 76956.8146 284935.7575 688091.5072 841289.6642 16488.2928 292296.8490 147615.9078 755042.9109 324660.0833 1132044.2410 123521.1161 1603.9791 610028.6194 139857.5008 624143.3165 745515.8982 680845.3838 623859.6782 451105.8549 334327.0625 256393.1077 223873.7320 546650.8251 283540.9610 531012.0180 44101.2003 434720.5523 708587.6066 1308447.3910 202126.8469 556530.4002 673637.8977 239261.3257 408495.6325 461967.1570 1077220.5800 463087.8571 224301.7504 910906.1382 667085.9709 584417.9210 249932.3699 953678.3138 606242.1974 415974.1038 82029.1353 222745.2398 523497.2398 442108.8087 581195.2709 482674.1157 323821.0508 333193.0276 282728.3947 622464.1360 396876.5894 401851.1713 883613.4840 1365976.4170 582331.0081 264759.0687 697852.0815 375775.1806 392774.7956 622987.2853 554427.6278 536434.8643 776085.9144 125225.7739 240879.0598 392993.8127 239286.3625 152934.8546 305608.3896 821903.8178 320198.2397 59272.8168 115754.2540 215074.5821 117401.6815 327177.7735 303601.6411 661990.7302 566899.8456 240857.3487 875888.0213 469246.9700 714883.5340 668955.2873 1271410.4370 278574.9672 408150.6103 65229.8871 67106.7850 784703.7813 555419.3234 184183.9843 596059.8861 211877.5784 456907.4570 297988.7773 508813.7099 372862.0542 236842.4785 146402.0148 587823.6913 417733.0948 178691.7312 757667.1036 760874.6281 583978.9953 665487.3117 63866.5537 716120.1671 503509.1846 369324.2975 332372.2861 356365.1894 501856.3326 790112.0367 593955.3086 82236.0108 329560.3190 434695.3320 185145.6699 579143.7228 585464.6845 232580.8109 533287.5931 778262.7884 410774.7214 199966.8953 210129.4814 507346.8495 109917.1471 525194.8577 294023.7758 130616.2284 169476.9664 Butyric acid 291.1900 208387.7881 21414.4593 78787.1333 60745.0613 9119.0185 4729.5506 1818.2803 139515.4635 39978.9883 12546.1231 73015.0979 34355.2127 42870.1523 142878.9029 53186.5950 10261.8334 97102.1537 33731.6833 13063.0413 425.5175 52130.4337 119685.6745 20438.9280 2066.5863 238230.6418 224576.3433 5.2763 14393.6057 3412.1280 15718.7031 28043.7420 211662.4312 627.5012 195.8094 41458.0170 22035.7217 91972.9110 2760.5797 11962.1540 23315.6437 594.9824 33078.2978 35998.3471 10197.2743 22794.8252 51493.9566 8975.0619 1689.9856 69770.4228 1389.7217 187377.7919 40816.8131 101524.8112 64986.2211 5623.6585 5273.9737 27701.4194 86939.5509 62387.2849 29978.6531 27997.0676 77437.2204 107653.7632 18338.9729 52125.5995 25894.9857 25299.8621 4830.6150 4262.4538 18477.6140 52402.8250 29337.2840 2148.8783 34477.2801 8908.9013 20232.9923 46973.5430 9753.7916 66995.4281 129558.7516 295077.5348 94601.0610 16259.7685 58130.0663 2477.3709 11214.7394 10334.8585 107416.3222 48896.8991 71947.7189 7076.2155 11293.2931 5275.3879 315.4667 5.4891 24016.8576 76669.9834 3676.7485 287.2111 436.7990 80.5617 13434.7720 61791.4555 33.9849 83424.2569 32625.4449 641.4992 41205.8827 9730.4656 55705.3777 4556.6649 111414.1291 28630.1319 52603.7903 41.0631 1076.0794 82017.3647 39732.5580 3775.9175 61266.1404 6065.5704 47665.3793 65033.7971 73507.4981 25550.1331 4208.8506 39079.2387 60459.1936 46543.8463 29476.6662 20451.7068 114373.9054 21288.7966 45018.6843 14478.4266 103682.4132 60789.0491 163.2404 37430.5894 24.7323 4357.5463 41.1373 2569.6378 16267.8864 71267.7597 64106.8425 144382.7400 447663.0201 31804.5363 6991.8598 74700.0442 67542.2751 71168.2663 17054.1740 32390.2682 38693.1520 14237.6230 74882.9850 41190.6423 8000.5641 3.8836 Caproic acid 32.7061 19.4957 104.0903 101.8241 877.5623 30.5319 6.8259 415.6036 82.1680 12.3334 178.8435 127.2751 10.4179 196.5437 19.3282 421.8266 54.9674 4.1063 22.9225 388.6618 183.2538 2.0575 4.3439 49.0061 49.2106 2.1782 665.5162 11.6833 71.1732 48.5016 1663.3774 1267.2911 172.2141 122.7521 7.7919 23.4500 14.4894 33.1046 25.4495 20.8693 73.3397 36.4929 5.9855 80.8153 18.1761 3.5575 208.6109 29.6322 5499.1049 15.3823 143.1447 201.4780 860.1371 19.7567 7.7840 1196.1176 152.9969 182.7288 17.3426 255.7707 532.4645 16.0889 15.1555 20.3915 7.1560 15.9295 31.1002 139.3893 101.3477 19.1221 24.0911 8.9007 15.7532 153.7419 190.5431 7697.5733 51.3634 391.1369 387.6187 73.9631 25.0692 16.9160 29.2101 16.2303 25.4403 7.5826 41.8417 193.9764 23.5224 12.3017 3.3873 34.7330 37.3398 4.5679 4.1995 187.4079 4.7174 63.9802 5.1404 41.5019 62.2541 12.7431 41.3415 302.4837 23.7132 579.2675 6.3182 90.5888 144.5413 1.9112 139.4687 38.7385 7.9164 494.8278 19.2424 12553.2027 343.8480 3198.9754 20.1724 23.0764 9.9967 1105.0051 24.4444 42.9826 31.5838 32.0896 60.6514 12.3652 484.6535 1114.1604 3.2548 5.1352 11.2766 6.8767 39.0460 784.8989 605.8353 904.3866 1116.5360 73.8306 7.4475 66.1573 68.9984 1770.4741 693.3836 18.6472 46.3611 6.8503 161.7061 129.5206 3.3531 1.0930 Isobutyric acid 149.9268 12826.4506 5198.3742 23540.4878 17752.2105 6990.2317 956.0117 2688.3959 19782.7585 24812.2543 1296.4289 35108.7196 13943.1243 6103.7430 41242.6408 19337.3522 4747.1666 27774.7965 19481.3364 4130.3396 11209.2505 47889.5881 80064.3929 1381.6767 179.9242 32041.1668 35619.9170 388.3982 12482.8946 1525.0931 30833.8926 40149.0302 21320.0692 907.9428 116.1102 27266.9797 6589.3693 5943.3927 14814.5947 8929.1350 18913.0363 590.9625 9773.1164 21281.8874 228.8209 10175.6807 35.2277 171.7755 10.5856 28172.2036 1136.9682 25667.2325 5715.0233 35121.4084 17479.8191 1037.6945 2703.9058 14521.5599 38901.3463 25870.0657 11744.9773 7790.4942 32923.5924 46313.4113 21892.7833 30866.1550 14035.1861 6203.8921 2861.1361 8064.7722 16398.8544 24781.1223 32709.8220 60.8329 31080.5901 8190.5419 16072.1925 22937.8612 4269.1746 31772.5926 26753.0328 18342.3566 35799.2802 4095.5706 19624.3424 40.0688 17582.8996 2200.7761 14374.9405 12035.6596 14766.9492 4980.9222 15673.7700 4721.0465 463.1765 10.5972 17581.5523 27831.0902 1724.0722 5390.6954 278.2660 27.4046 7101.1985 27517.7244 28.6279 44915.5265 9674.4849 259.3119 17740.4141 8431.6515 30943.2989 3815.6185 21483.8327 8826.3024 2025.2337 47.8475 225.4831 61378.6158 28877.8063 37287.1824 17503.2416 144.5385 38631.5623 24752.4432 5639.6899 6104.6196 4675.7035 4964.8780 21479.4981 14575.8155 25055.2900 12372.1341 2414.3196 23487.4115 26223.6556 3337.0553 27990.5378 15703.2934 931.0291 18758.1670 229.9865 10100.9893 543.5588 773.4425 316.6925 33147.4413 25954.3631 392.0109 85371.1958 16562.1283 1991.5317 56933.4990 42920.5986 49926.1665 22470.2627 25557.2600 17216.7548 3302.5132 17003.5799 9435.6542 9927.0862 2.0739 Isocaproic acid 23.8691 5773.7740 3251.1695 1132.0194 1693.5619 1824.8436 15937.6819 180.6568 14800.9539 8.4276 1001.7205 17414.0691 14885.3311 362.8272 4351.1526 2151.4833 310.0864 28.8076 3913.3686 7166.8267 3596.9900 237.2020 3618.1957 499.4536 2385.5407 3.0701 69.2051 53.3234 1216.9263 1.2814 1524.4209 3.2814 4695.5105 1028.3276 2386.7922 209.0185 806.4807 1.1415 13301.2915 27.9705 28.0942 17.5235 12861.3305 7.6898 4.5627 1.5769 355.3776 24853.3859 10048.2227 200.2586 8436.9143 3191.2063 879.6942 10270.7666 6.1564 303.9724 264.1576 814.5280 800.5115 9838.1980 1.9394 1775.0474 1.1492 1.4125 5811.4518 761.7654 21080.4444 14.2858 19496.1080 21199.6998 149.7282 152.5256 13.4285 2.2968 408.0517 317.4613 2015.0014 2213.5633 4.6273 3769.2256 114.7681 8710.6099 17.9852 15.5706 5264.6347 1.4556 15.0704 141.1527 3818.8373 2.2377 5265.7490 1834.5742 4838.0841 3.8552 166.2113 1.8559 11.5597 7542.5067 3297.5532 301.7834 1285.5353 250.3464 117.5394 793.0599 2042.0183 725.9716 80.0341 9.2732 17058.9598 1.7115 5.3421 5.3295 3066.5577 42.7217 4753.2339 186.4690 3.1742 60.4308 1.0087 11.2401 2.2334 24704.8380 14281.2910 2.8094 29137.6048 9409.5765 586.6266 1759.4796 8321.9318 563.9945 463.5450 63.1012 9.5449 16.6025 5764.7586 1.3313 Isovaleric acid 66.5846 6446.1274 641.5857 13483.5834 9620.4609 2312.0638 322.5797 454.0080 8237.9270 2154.5688 684.6798 16195.1111 9192.1325 2990.9252 17824.6360 5511.0140 2562.0518 12165.9407 7459.6000 2701.9233 12004.0075 41672.2473 64106.1700 604.6449 1.0135 9074.4916 20028.9428 237.8684 7048.4307 175.3509 27299.8620 18485.4732 19766.4381 242.8551 54.7762 15835.0798 4467.7817 1872.2123 7390.4061 924.5432 10635.7066 909.1389 4115.3861 12913.4794 123.1901 5145.5015 17.8422 76.1647 8585.3330 325.1167 7076.8486 2390.3529 25261.1472 6263.8244 833.9841 2079.7613 6302.1203 29936.5461 6784.8611 3491.6087 5027.4569 19832.8083 33942.0547 15011.4172 13607.3069 7984.6576 4551.0651 1312.6830 4558.6660 8046.4456 10683.4255 17834.2834 44.8658 19080.1459 4708.4655 9083.1090 11089.4636 1324.9015 6561.7707 11616.8123 2523.0185 13968.3474 2227.5297 10694.7982 54.5844 12293.5300 1318.6554 6911.8598 6670.5720 7722.6992 3722.2803 9780.7090 923.7333 34.3312 4.8237 6127.3298 11010.3421 1365.1906 85.1485 368.3876 17.3812 3858.2429 15928.1197 78.7236 49643.3503 4846.3304 272.9912 8594.4997 2271.8277 19667.3778 1865.8676 10462.0995 3180.0419 1845.4512 35.6001 55.6504 42500.8374 17319.5586 1584.3979 8237.9410 64.1614 34520.7384 17580.3322 1380.4595 1102.9839 1386.4137 1738.3661 15613.7331 9844.8722 5079.1080 6757.3553 82.9425 10805.8484 13547.8249 1873.6753 9467.1460 5657.2146 313.7983 10786.6138 80.1382 5619.2248 146.1192 447.2619 139.8846 4726.1997 10984.2935 145.5025 59949.8763 4602.8590 754.6815 46159.9157 20582.5716 34774.3597 17338.4983 15036.3159 8082.7454 1616.1737 7918.5691 1111.5361 7099.4086 2.1246 Propionic acid 5760.0762 73669.1368 38725.5903 26491.1878 67883.8239 78905.3402 26786.7203 17733.6853 79360.9763 107217.2796 7452.8316 99774.8810 53735.0108 74183.5859 73542.4425 32531.3118 15160.2344 158123.1529 88529.8860 19644.5180 64711.2730 49969.4613 112909.1250 12978.1657 3270.0815 54221.6690 155753.5137 6521.4065 47069.5660 25619.6710 82212.9607 209491.9753 112220.6820 14796.5120 1640.0140 114885.2448 25225.7452 88661.4700 90280.1634 35294.0767 55306.7220 34902.7882 26398.4983 63005.7666 30161.1191 41356.8797 853.7863 48302.1676 4476.6037 134080.8426 26889.7328 107101.6852 45210.7197 100305.8733 73294.5591 1427.1274 72657.9830 35254.2433 233406.9863 57447.8707 19028.2936 123706.7743 98426.5026 71962.4918 20454.4246 30161.6433 22832.4084 24141.8573 13602.9497 61408.4869 58367.7114 32195.8234 67448.2033 31751.0529 22629.3687 94418.8602 78120.7646 59264.0504 108118.5881 121060.2862 94921.0124 71714.1387 31953.5350 16387.6727 41344.3949 41960.9832 67855.6158 59357.4231 97328.0399 34468.9249 100286.0871 29410.8963 87730.9662 40965.3381 1974.0142 67.8360 38576.2729 108093.1581 34737.2494 12230.4582 9371.6144 13011.1016 44132.7006 107207.9290 2871.0718 39841.9442 35894.5753 3766.8045 76661.1319 120947.0013 76365.3002 57674.6972 112419.9673 35629.0062 44825.9236 3121.5476 4938.4816 84587.3979 39722.1826 14185.3223 102697.3212 5186.1950 57617.6274 37160.2879 91840.0677 44333.9546 12117.6682 27738.4811 55986.2677 25508.1700 57512.5408 36110.2147 66368.0229 228820.1349 114727.2412 8853.5151 72573.0963 36759.4501 30691.6077 48152.2389 7280.4052 82107.7040 101518.5160 18450.1626 6122.3962 66686.4773 46655.6044 53257.1825 82350.4643 103173.5783 14167.1979 109741.9454 31898.1536 123425.7307 42577.4128 69743.9545 79495.6806 23512.0493 48332.6750 46586.8428 39891.6696 789.4564 Valeric acid 14.1793 2357.2029 825.6748 2000.0316 4682.4023 531.6573 480.3105 70.5473 1151.1777 3642.9408 295.8578 7918.3672 487.4229 2324.2603 8562.4468 2955.9393 5588.6053 2853.9409 2079.7873 1138.2363 11127.8119 21593.6121 4749.1859 140.1655 2.6605 7526.3419 2988.1290 441.0902 200.2130 2041.0796 23002.4715 38808.4621 791.8014 87.7551 8341.0784 709.0452 1422.2194 1567.1000 504.4230 2619.9945 93.3753 677.0953 1862.0419 62.2845 308.8477 18.2449 91.5478 5.7036 12329.8325 98.7535 87640.6831 714.2413 2308.9025 1692.7509 340.6304 37.6945 643.8195 48660.1197 6199.0522 6183.7710 619.3867 20901.1696 30102.0048 912.3144 2048.3763 437.0839 137.5800 67.6382 434.1035 114.5625 2027.3992 163.8476 22.4683 659.7754 806.9882 3470.5804 1296.2335 615.5890 1429.9935 4549.1350 3629.3377 12167.6241 921.7435 1364.5194 21.5848 1564.7076 59.2883 2510.8996 1194.5627 1460.4718 590.3629 3885.9018 166.6263 13.2994 996.2730 4309.6970 195.8601 29.5886 8.7837 5.0393 1.3966 2087.7476 1.8745 1863.0505 816.6039 14.7061 1426.2440 320.6931 2857.5046 109.5378 43639.8395 655.6187 1059.0994 50.6837 146.2491 7014.3967 2141.1681 116.2179 7924.9245 12.9160 56616.2677 7600.8919 8087.6034 308.4219 113.3775 631.9861 1549.7879 453.5527 7545.5073 314.5611 3763.6948 190.6372 1040.2725 283.4159 1187.7504 196.8369 204.6949 16468.5401 3.5518 26.8866 9.9432 205.8127 2065.2112 8446.7978 6069.4565 3551.3727 57644.6428 529.3571 66.8411 6344.4117 1637.2582 55310.4981 27809.3218 1107.8163 3915.8894 2008.6208 624.1327 818.3888 85.9566 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Methylbutyric acid C18319 Acetic acid C00033 Butyric acid C00246 Caproic acid C01585 Isobutyric acid C02632 Isocaproic acid C02486 Isovaleric acid C08262 Propionic acid C00163 Valeric acid C00803 METABOLITES_END #END