#METABOLOMICS WORKBENCH htian_20240722_191526 DATATRACK_ID:5029 STUDY_ID:ST003346 ANALYSIS_ID:AN005481 PROJECT_ID:PR002080 VERSION 1 CREATED_ON July 23, 2024, 6:39 pm #PROJECT PR:PROJECT_TITLE Fast Targeted Metabolomics for Analyzing Metabolic Diversity of Bacterial Indole PR:PROJECT_TITLE Derivatives PR:PROJECT_TYPE Bacteria supernatant PR:PROJECT_SUMMARY Disruptions in microbial metabolite interactions due to gut microbiome dysbiosis PR:PROJECT_SUMMARY and metabolomic shifts may contribute to Myalgic Encephalomyelitis/Chronic PR:PROJECT_SUMMARY Fatigue Syndrome (ME/CFS) and other immune-related conditions. The aryl PR:PROJECT_SUMMARY hydrocarbon receptor (AhR), activated upon binding various tryptophan PR:PROJECT_SUMMARY metabolites, modulates host immune responses. This study investigates whether PR:PROJECT_SUMMARY the metabolic diversity—the concentration distribution—of bacterial indole PR:PROJECT_SUMMARY pathway metabolites can differentiate bacterial strains and classify ME/CFS PR:PROJECT_SUMMARY samples. A fast-targeted liquid chromatography-parallel reaction monitoring PR:PROJECT_SUMMARY method with a 4-minute cycle time was developed for large-scale analysis. This PR:PROJECT_SUMMARY method revealed significant metabolic diversity in indole derivatives among B. PR:PROJECT_SUMMARY uniformis strains cultured from human isolates. Principal component analysis PR:PROJECT_SUMMARY identified two major components (PC1, 68.9%; PC2, 18.7%), accounting for 87.6% PR:PROJECT_SUMMARY of the variance and distinguishing two distinct B. uniformis clusters. The PR:PROJECT_SUMMARY metabolic diversity between clusters was particularly evident in the PR:PROJECT_SUMMARY contributions of indole-3-acrylate and indole-3-aldehyde. We explored the PR:PROJECT_SUMMARY metabolic diversity of indole derivatives as potential biomarkers for ME/CFS by PR:PROJECT_SUMMARY analyzing fecal samples from patients and healthy controls using the PR:PROJECT_SUMMARY fast-targeted metabolomics method. An AdaBoost-LOOCV model achieved moderate PR:PROJECT_SUMMARY classification success. Our findings suggest that the local indole diversity of PR:PROJECT_SUMMARY tryptophan degradation is a promising biomarker for differentiating bacterial PR:PROJECT_SUMMARY strains and classifying ME/CFS samples. The fast-targeted metabolomics method PR:PROJECT_SUMMARY and data analysis enable accurate and precise quantitative measurements of PR:PROJECT_SUMMARY metabolic diversity in indole derivatives, facilitating the study of microbial PR:PROJECT_SUMMARY contributions to ME/CFS and other immune-related conditions. PR:INSTITUTE University of Connecticut PR:DEPARTMENT Chemistry PR:LABORATORY Yao Lab PR:LAST_NAME Tian PR:FIRST_NAME Huidi PR:ADDRESS 55 N. Eagleville Road, Unit 3060, Storrs CT 06269 PR:EMAIL huidi.tian@uconn.edu PR:PHONE 8606341143 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Fast Targeted Metabolomics for Analyzing Metabolic Diversity of Bacterial Indole ST:STUDY_TITLE Derivatives - fecal samples ST:STUDY_SUMMARY We explored the metabolic diversity of indole derivatives as potential ST:STUDY_SUMMARY biomarkers for ME/CFS by analyzing fecal samples from patients and healthy ST:STUDY_SUMMARY controls using the fast-targeted metabolomics method. An AdaBoost-LOOCV model ST:STUDY_SUMMARY achieved moderate classification success. Our findings suggest that the local ST:STUDY_SUMMARY indole diversity of tryptophan degradation is a promising biomarker for ST:STUDY_SUMMARY differentiating bacterial strains and classifying ME/CFS samples. The ST:STUDY_SUMMARY fast-targeted metabolomics method and data analysis enable accurate and precise ST:STUDY_SUMMARY quantitative measurements of metabolic diversity in indole derivatives, ST:STUDY_SUMMARY facilitating the study of microbial contributions to ME/CFS and other ST:STUDY_SUMMARY immune-related conditions. ST:INSTITUTE University of Connecticut ST:DEPARTMENT Chemistry ST:LABORATORY Yao Lab ST:LAST_NAME Tian ST:FIRST_NAME Huidi ST:ADDRESS 55 N. Eagleville Road, Unit 3060, Storrs CT 06269 ST:EMAIL huidi.tian@uconn.edu ST:STUDY_TYPE MS quantitative analysis ST:PHONE 8606341143 #SUBJECT SU:SUBJECT_TYPE Other abiotic sample #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 904 FECAL_A1_1 Sample source:Fecal sample | Condition:MECFS Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_A1_1.mzML SUBJECT_SAMPLE_FACTORS 904 FECAL_A1_2 Sample source:Fecal sample | Condition:MECFS Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_A1_2.mzML SUBJECT_SAMPLE_FACTORS 904 FECAL_A1_3 Sample source:Fecal sample | Condition:MECFS Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_A1_3.mzML SUBJECT_SAMPLE_FACTORS 904 FECAL_A2_1 Sample source:Fecal sample | Condition:MECFS Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_A2_1.mzML SUBJECT_SAMPLE_FACTORS 904 FECAL_A2_2 Sample source:Fecal sample | Condition:MECFS Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_A2_2.mzML SUBJECT_SAMPLE_FACTORS 904 FECAL_A2_3 Sample source:Fecal sample | Condition:MECFS Sex=Female; 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RAW_FILE_NAME(Raw file name)=FECAL_C10_3.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C11_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C11_1.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C11_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C11_2.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C11_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C11_3.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C12_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C12_1.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C12_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C12_2.mzML SUBJECT_SAMPLE_FACTORS 563 FECAL_C12_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_C12_3.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D1_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D1_1.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D1_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D1_2.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D1_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D1_3.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D2_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D2_1.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D2_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D2_2.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D2_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D2_3.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D3_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D3_1.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D3_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D3_2.mzML SUBJECT_SAMPLE_FACTORS 622 FECAL_D3_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_D3_3.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D4_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D4_1.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D4_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D4_2.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D4_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D4_3.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D5_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D5_1.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D5_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D5_2.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D5_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D5_3.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D6_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D6_1.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D6_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D6_2.mzML SUBJECT_SAMPLE_FACTORS 653 FECAL_D6_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D6_3.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D7_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D7_1.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D7_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D7_2.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D7_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D7_3.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D8_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D8_1.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D8_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D8_2.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D8_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D8_3.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D9_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D9_1.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D9_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D9_2.mzML SUBJECT_SAMPLE_FACTORS 631 FECAL_D9_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D9_3.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D10_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D10_1.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D10_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D10_2.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D10_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D10_3.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D11_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D11_1.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D11_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D11_2.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D11_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D11_3.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D12_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D12_1.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D12_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D12_2.mzML SUBJECT_SAMPLE_FACTORS 618 FECAL_D12_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_D12_3.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E1_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E1_1.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E1_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E1_2.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E1_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E1_3.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E2_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E2_1.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E2_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E2_2.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E2_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E2_3.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E3_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E3_1.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E3_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E3_2.mzML SUBJECT_SAMPLE_FACTORS 675 FECAL_E3_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E3_3.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E4_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E4_1.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E4_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E4_2.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E4_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E4_3.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E5_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E5_1.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E5_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E5_2.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E5_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E5_3.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E6_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E6_1.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E6_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E6_2.mzML SUBJECT_SAMPLE_FACTORS 676 FECAL_E6_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E6_3.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E7_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E7_1.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E7_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E7_2.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E7_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E7_3.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E8_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E8_1.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E8_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E8_2.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E8_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E8_3.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E9_1 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E9_1.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E9_2 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E9_2.mzML SUBJECT_SAMPLE_FACTORS 673 FECAL_E9_3 Sample source:Fecal sample | Condition:Control Sex=Female; RAW_FILE_NAME(Raw file name)=FECAL_E9_3.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E10_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E10_1.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E10_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E10_2.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E10_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E10_3.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E11_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E11_1.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E11_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E11_2.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E11_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E11_3.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E12_1 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E12_1.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E12_2 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E12_2.mzML SUBJECT_SAMPLE_FACTORS 684 FECAL_E12_3 Sample source:Fecal sample | Condition:Control Sex=Male; RAW_FILE_NAME(Raw file name)=FECAL_E12_3.mzML #COLLECTION CO:COLLECTION_SUMMARY Fecal samples from 10 healthy cohorts and 10 ME/CFS patients were lyophilized CO:COLLECTION_SUMMARY overnight. Sixty 1.5 mL centrifuge tubes were weighed and labeled. Each sample CO:COLLECTION_SUMMARY was homogenized and approximately 20 mg was aliquoted into a centrifuge tube in CO:COLLECTION_SUMMARY triplicates. The tubes were weighed again to obtain the exact mass. Ice-cold 50% CO:COLLECTION_SUMMARY methanol was added to each tube in a ratio of 600 µL extraction solvent per 25 CO:COLLECTION_SUMMARY mg fecal sample. Approximately ten 2 mm zirconium beads were added to each tube, CO:COLLECTION_SUMMARY and the samples were homogenized for 10 minutes at 30 Hz. The resulting CO:COLLECTION_SUMMARY solutions were centrifuged at 12,000 g for 10 minutes. The supernatants were CO:COLLECTION_SUMMARY filtered with a 0.22 µm filter. The resulting solution was dried by Speedvac CO:COLLECTION_SUMMARY and reconstituted in 2% acetonitrile at five times the concentration for further CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The supernatants were processed by solid phase extraction and dried for LC-MS. SP:SAMPLEPREP_SUMMARY Solid phase extraction in plate format: High-throughput reversed-phase SPE was SP:SAMPLEPREP_SUMMARY performed using a Targa C18 (Higgins Analytical, The Nest Group) 96-well plate SP:SAMPLEPREP_SUMMARY format. Each well was conditioned with 200 µL of methanol three times with SP:SAMPLEPREP_SUMMARY centrifugation at 600 × g for 2 minutes, followed by equilibration with 200 µL SP:SAMPLEPREP_SUMMARY of water (2 minutes at 800 × g) three times. The samples were loaded into each SP:SAMPLEPREP_SUMMARY prepared well with centrifugation at 800 × g for 2 minutes. After loading, each SP:SAMPLEPREP_SUMMARY well was washed with 200 µL of water five times. The sample was eluted with 200 SP:SAMPLEPREP_SUMMARY µL of 80% acetonitrile in water (v/v), and the eluates were collected in a SP:SAMPLEPREP_SUMMARY 96-deep well plate (800 × g for 2 minutes). The resulting solution was dried SP:SAMPLEPREP_SUMMARY and reconstituted with 2% acetonitrile for further analysis. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Targeted quantitation of selected indole compounds was performed on a quadrupole CH:CHROMATOGRAPHY_SUMMARY orbitrap mass spectrometer (Exploris 480, Thermo Fisher Scientific) with an CH:CHROMATOGRAPHY_SUMMARY H-ESI ionization source in positive ion mode. The front-end separation utilized CH:CHROMATOGRAPHY_SUMMARY a reversed-phase column (CORTECS UPLC T3, 2.1 x 50 mm, 1.6 μm particle size, CH:CHROMATOGRAPHY_SUMMARY Waters). The autosampler temperature was maintained at 4.0 °C, and the column CH:CHROMATOGRAPHY_SUMMARY oven temperature was set at 40.0 °C. The sample injection volume was 5 µL. The CH:CHROMATOGRAPHY_SUMMARY mobile phase flow rate was 1 mL/min. Solvent A was 0.1% FA in water, and solvent CH:CHROMATOGRAPHY_SUMMARY B was 0.1% FA in MeCN. The gradient (% for Solvent B at runtime) was as follows: CH:CHROMATOGRAPHY_SUMMARY 1% from -1.5 to 0 minutes for equilibration, 1% from 0 to 0.2 minutes, 65% at CH:CHROMATOGRAPHY_SUMMARY 1.7 minutes, 90% from 1.8 to 2.2 minutes, and 1% from 2.3 to 2.5 minutes. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters CORTECS UPLC T3 (50 x 2.1mm, 1.6um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 1% from -1.5 to 0 minutes for equilibration, 1% from 0 to 0.2 minutes, 65% at CH:FLOW_GRADIENT 1.7 minutes, 90% from 1.8 to 2.2 minutes, and 1% from 2.3 to 2.5 minutes. CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE 40 CH:COLUMN_PRESSURE 8000 psi #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Yao Lab AN:OPERATOR_NAME Huidi Tian AN:DETECTOR_TYPE Orbitrap AN:ACQUISITION_PARAMETERS_FILE Targeted MS method.docx #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Major mass spectrometer parameters were as follows: spray voltage at 2750 V, MS:MS_COMMENTS sheath gas at 60 arb, aux gas at 10 arb, sweep gas at 1 arb, ion transfer tube MS:MS_COMMENTS temperature at 325 ℃, and vaporizer temperature at 400 ℃. The isolation MS:MS_COMMENTS window was set to 0.4 m/z without isolation offset. The collision energy was MS:MS_COMMENTS fixed; the normalized collision energy for each compound is listed in Table 1. MS:MS_COMMENTS PRM acquisition for each compound was scheduled, with optimized collision MS:MS_COMMENTS energy. The orbitrap resolution was set to 15,000, with the scan range mode set MS:MS_COMMENTS to auto. The AGC target was standard, the maximum injection time mode was auto, MS:MS_COMMENTS the intensity threshold was 1e4, dynamic exclusion was 6 seconds, and microscan MS:MS_COMMENTS was set to 1. Data were collected in profile mode, and quantitation was achieved MS:MS_COMMENTS using Skyline. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples FECAL_A1_1 FECAL_A1_2 FECAL_A1_3 FECAL_A2_1 FECAL_A2_2 FECAL_A2_3 FECAL_A3_1 FECAL_A3_2 FECAL_A3_3 FECAL_A4_1 FECAL_A4_2 FECAL_A4_3 FECAL_A5_1 FECAL_A5_2 FECAL_A5_3 FECAL_A6_1 FECAL_A6_2 FECAL_A6_3 FECAL_A7_1 FECAL_A7_2 FECAL_A7_3 FECAL_A8_1 FECAL_A8_2 FECAL_A8_3 FECAL_A9_1 FECAL_A9_2 FECAL_A9_3 FECAL_A10_1 FECAL_A10_2 FECAL_A10_3 FECAL_A11_1 FECAL_A11_2 FECAL_A11_3 FECAL_A12_1 FECAL_A12_2 FECAL_A12_3 FECAL_B1_1 FECAL_B1_2 FECAL_B1_3 FECAL_B2_1 FECAL_B2_2 FECAL_B2_3 FECAL_B3_1 FECAL_B3_2 FECAL_B3_3 FECAL_B4_1 FECAL_B4_2 FECAL_B4_3 FECAL_B5_1 FECAL_B5_2 FECAL_B5_3 FECAL_B6_1 FECAL_B6_2 FECAL_B6_3 FECAL_B7_1 FECAL_B7_2 FECAL_B7_3 FECAL_B8_1 FECAL_B8_2 FECAL_B8_3 FECAL_B9_1 FECAL_B9_2 FECAL_B9_3 FECAL_B10_1 FECAL_B10_2 FECAL_B10_3 FECAL_B11_1 FECAL_B11_2 FECAL_B11_3 FECAL_B12_1 FECAL_B12_2 FECAL_B12_3 FECAL_C1_1 FECAL_C1_2 FECAL_C1_3 FECAL_C2_1 FECAL_C2_2 FECAL_C2_3 FECAL_C3_1 FECAL_C3_2 FECAL_C3_3 FECAL_C4_1 FECAL_C4_2 FECAL_C4_3 FECAL_C5_1 FECAL_C5_2 FECAL_C5_3 FECAL_C6_1 FECAL_C6_2 FECAL_C6_3 FECAL_C7_1 FECAL_C7_2 FECAL_C7_3 FECAL_C8_1 FECAL_C8_2 FECAL_C8_3 FECAL_C9_1 FECAL_C9_2 FECAL_C9_3 FECAL_C10_1 FECAL_C10_2 FECAL_C10_3 FECAL_C11_1 FECAL_C11_2 FECAL_C11_3 FECAL_C12_1 FECAL_C12_2 FECAL_C12_3 FECAL_D1_1 FECAL_D1_2 FECAL_D1_3 FECAL_D2_1 FECAL_D2_2 FECAL_D2_3 FECAL_D3_1 FECAL_D3_2 FECAL_D3_3 FECAL_D4_1 FECAL_D4_2 FECAL_D4_3 FECAL_D5_1 FECAL_D5_2 FECAL_D5_3 FECAL_D6_1 FECAL_D6_2 FECAL_D6_3 FECAL_D7_1 FECAL_D7_2 FECAL_D7_3 FECAL_D8_1 FECAL_D8_2 FECAL_D8_3 FECAL_D9_1 FECAL_D9_2 FECAL_D9_3 FECAL_D10_1 FECAL_D10_2 FECAL_D10_3 FECAL_D11_1 FECAL_D11_2 FECAL_D11_3 FECAL_D12_1 FECAL_D12_2 FECAL_D12_3 FECAL_E1_1 FECAL_E1_2 FECAL_E1_3 FECAL_E2_1 FECAL_E2_2 FECAL_E2_3 FECAL_E3_1 FECAL_E3_2 FECAL_E3_3 FECAL_E4_1 FECAL_E4_2 FECAL_E4_3 FECAL_E5_1 FECAL_E5_2 FECAL_E5_3 FECAL_E6_1 FECAL_E6_2 FECAL_E6_3 FECAL_E7_1 FECAL_E7_2 FECAL_E7_3 FECAL_E8_1 FECAL_E8_2 FECAL_E8_3 FECAL_E9_1 FECAL_E9_2 FECAL_E9_3 FECAL_E10_1 FECAL_E10_2 FECAL_E10_3 FECAL_E11_1 FECAL_E11_2 FECAL_E11_3 FECAL_E12_1 FECAL_E12_2 FECAL_E12_3 Factors Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:MECFS Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Sample source:Fecal sample | Condition:Control Indole-3-ethanol 0.042507241 0.064596285 0.034002387 0.075631701 0.043396579 0.067598779 0.038816031 0.085632758 0.050445892 0.212024033 0.128564641 0.218989321 0.161713241 0.258537986 0.246858928 0.227182862 0.263398563 0.145741186 0.210292879 0.221580492 0.237886969 0.117029395 0.191057266 0.180186797 0.211466735 0.103798708 0.122547199 0.113767383 0.069037254 0.127310071 0.109180764 0.067445503 0.125031252 0.11925199 0.085107516 0.084102723 0.038459438 0.067976994 0.111750204 0.082469672 0.022775256 0.036234533 0.071455241 0.041449091 0.02120247 0.044056067 0.044028443 0.073043008 0.054805497 0.065244715 0.054621501 0.088990013 0.084618389 0.101067406 0.141359296 0.095878094 0.088154603 0.091099523 0.071537249 0.068450723 0.141415836 0.118250729 0.071005702 0.109748891 0.107412413 0.070089961 0.108096998 0.125735519 0.116384023 0.091851763 0.090886734 0.128669236 0.488565061 0.526511693 0.521657633 0.580316245 0.350288761 0.558206534 0.4811114 0.503989135 0.365906351 0.318789659 0.224474455 0.228621293 0.205494851 0.213754217 0.183777828 0.271059066 0.163272866 0.170870412 0.172561788 0.093505552 0.05596123 0.098531694 0.066403616 0.137875486 0.078782642 0.059460012 0.139969288 0.054660278 0.049091793 0.028562986 0.073736757 0.064676232 0.039044473 0.108187997 0.055332162 0.044270089 0.067752899 0.023325715 0.053266626 0.051432213 0.105830753 0.135631709 0.093907755 0.023194886 0.054386419 0.109975486 0.15242093 0.071291095 0.083249197 0.106701994 0.089996993 0.108857487 0.094662792 0.123041961 0.127094543 0.116489361 0.079236666 0.13321616 0.068588347 0.074171685 0.191836222 0.173185071 0.160599603 0.034985449 0.044817774 0.022165082 0.057626534 0.064930296 0.07492674 0.038107498 0.072833939 0.044605789 0.416516252 0.514710442 0.451207914 0.459486784 0.37576678 0.540831397 0.428176383 0.521792313 0.570285861 0.182647219 0.356026237 0.240567553 0.328684403 0.306691171 0.294658272 0.250912334 0.36319088 0.353349799 0.420007306 0.575632913 0.490954494 0.402945997 0.388711009 0.499856214 0.360756124 0.313172857 0.445045126 0.21759627 0.268358628 0.254580066 0.252386577 0.207723126 0.179988781 0.199258318 0.247991168 0.136039753 Indole-3-propionic acid 1.785298675 1.812308639 1.629684041 1.533034036 1.676824942 1.754066942 1.757179918 1.882583507 1.880616002 0.501929077 0.451182804 0.462348435 0.469168223 0.456026176 0.39805669 0.453640603 0.464576508 0.486145819 1.04196432 1.08654113 1.260435312 1.126340404 1.157771298 1.230559497 1.045682972 1.080915618 1.083447951 0.473939739 0.516455522 0.467436361 0.453964168 0.503583746 0.531253907 0.487838745 0.543080055 0.54031616 6.031342332 6.304821042 6.186761347 3.991130932 4.231199077 4.225824985 4.128032225 4.296372251 4.18154765 0.565138009 0.565931046 0.623274096 0.646347999 0.599608751 0.510204158 0.632954033 0.400125897 0.506299657 0.309782021 0.334665518 0.436211844 0.225622755 0.374483783 0.418904559 0.25063225 0.318728791 0.326277065 0.767734518 0.811576273 0.743932555 0.669576518 0.798635893 0.835999282 0.740982221 0.828849169 0.747904696 0.959891803 1.003597854 1.047780958 1.188566522 1.052197099 1.229713881 0.929648919 0.897482478 0.993459592 1.912324468 1.71111065 1.972762764 2.044957711 1.970087944 1.937964536 1.974663981 1.995462677 2.070846407 0.409383329 0.474415009 0.27752093 0.409473079 0.351954401 0.433114111 0.266033141 0.418899506 0.414254014 0.672541249 0.667442888 0.615803603 0.786564519 0.730959424 0.735624639 0.794552774 0.77482538 0.779177715 1.455593438 1.432861948 1.537794379 1.198498657 1.430096593 1.540641657 1.38662445 1.250639375 1.376900525 0.282597845 0.378858367 0.308630573 0.305595786 0.249260163 0.048876129 0.225462233 0.323873072 0.261190396 0.589973226 0.640448269 0.58897399 0.650682152 0.621156378 0.624376526 0.88528631 0.837541487 0.822980548 0.345145588 0.346278697 0.38536377 0.342979895 0.46155627 0.463886985 0.435712247 0.478233647 0.474908731 0.928192961 0.749087576 0.830815228 0.800722007 0.808566695 0.803080086 0.728985842 0.73041451 0.753417151 0.616575518 0.656806645 0.752668178 0.77006372 0.730825114 0.652237263 0.788037417 0.61342996 0.740323785 0.605227573 0.541974162 0.595232472 0.589945294 0.529909676 0.566012142 0.618658438 0.585337225 0.585665933 0.689007714 0.524399876 0.595045628 0.47462058 0.486471642 0.460321747 0.661046888 0.540883027 0.502961232 Indole-3-acetic acid 4.409790816 6.641295117 4.308717898 6.399467169 4.229610784 6.023368715 4.518223107 6.658335248 4.588719324 0.824232038 0.582285549 0.79279184 0.636357424 0.888879233 0.894480528 0.826783534 1.011404872 0.533923845 0.478739671 0.466750607 0.622940742 0.351929972 0.600380295 0.565737135 0.605985522 0.318645527 0.350324512 0.410311317 0.19130738 0.377379984 0.287240617 0.362047006 0.394286287 0.378518175 0.190942543 0.230743458 2.250043781 2.262817102 3.472990321 1.870970432 1.760722159 1.436739152 1.70824999 1.457143131 1.322708288 0.102252487 0.078798374 0.157267731 0.086487167 0.081021001 0.131876846 0.136977847 0.111280626 0.208440907 0.642294348 0.577137428 0.44238147 0.405502102 0.420821589 0.446749735 0.471019122 0.628339633 0.383048535 1.16056419 1.245712659 1.20939899 1.356422673 1.937734859 1.591317064 1.141811347 1.433116395 1.723231823 1.073331506 1.008153283 1.095553407 1.337856505 0.80365474 1.048705267 1.070977245 1.189926505 0.702545903 7.692160487 6.953398061 7.643226401 5.763456296 7.891131937 5.689958514 8.268501286 5.1372719 7.852559362 0.131640347 0.167352575 0.168555179 0.118669402 0.097982571 0.203003903 0.09853836 0.220178341 0.25100677 0.644526306 0.733346506 0.720273607 0.789976759 0.835274207 0.861184979 1.397212297 0.943014552 0.783705443 0.514841127 0.362863743 0.393622589 0.383781929 0.41830829 0.586244205 0.387151479 0.274639758 0.494030127 0.238709552 0.284271131 0.277013974 0.238799564 0.15242491 0.246841097 0.262044767 0.255377496 0.27242942 0.34964882 0.331693923 0.250955566 0.369088335 0.211240886 0.281168092 0.527556218 0.489513607 0.52030373 0.213153913 0.208057448 0.199772252 0.31634819 0.301271549 0.279416332 0.221246451 0.39840024 0.291851647 1.493649048 1.594611071 1.3536535 1.261594427 1.272586614 1.667054359 1.183427052 1.598144391 1.688296273 0.399215903 0.719698252 0.504337998 0.8304823 0.587996029 0.651420709 0.513345996 0.827061517 0.919337086 1.677142812 2.359328235 2.378880618 2.031724334 1.893492941 2.439362005 1.540503217 1.550874513 2.2267454 1.183344628 1.402507995 1.244532799 1.294921111 1.246703424 0.902672394 1.210522986 1.492968964 0.902746196 Indole-3-carboxaldehyde 0.206828145 0.253665563 0.122014276 0.196982741 0.14663528 0.181470468 0.132631193 0.191407632 0.147751669 0.136526612 0.053341283 0.129752315 0.097034638 0.155880201 0.150942808 0.126673573 0.183492879 0.075045792 0.188560617 0.236635642 0.219599947 0.101215108 0.23434275 0.22879186 0.243719295 0.10304772 0.090970642 0.013986291 0 0.014448684 0.016366113 0 0.014861957 0.030023685 0 0 6.092377592 5.562496989 8.982094635 5.011112568 3.595958015 3.196793899 3.964689068 3.589286691 2.541609759 0 0.186153735 0.116672845 0.127602922 0 0.147075215 0.32533748 0.269492995 0.307481964 0.581454897 0.542954634 0.401429188 0.374938907 0.181837577 0.35020777 0.512430777 0.478994538 0.361422407 0.096604546 0.114592692 0.080797827 0.14723953 0.222160705 0.153165013 0.061022442 0.14333244 0.172969746 1.748217769 1.709481285 1.772901303 2.157488691 1.280965783 1.941875608 1.559975864 1.931893984 1.452366041 0.474564925 0.398162667 0.444407992 0.182611391 0.405838369 0.159495506 0.400688749 0.18264479 0.351947985 0.303632089 0.078938126 0.065832185 0.130207333 0.052845596 0.296650551 0.082847051 0.12890203 0.342846744 0.049180817 0.05208911 0.060641856 0.043793275 0.048024483 0.09247363 0.178940359 0.053423324 0.017127053 0.18356561 0.067385851 0.087168709 0.127593357 0.175124633 0.222497969 0.086388252 0.036979207 0.186934093 0.207348695 0.180641671 0.060587042 0.197375379 0.081159485 0.053905539 0.161292351 0.182327944 0.236137587 0.490692791 0.435970791 0.214261531 0.437873227 0.242960703 0.430600922 0.620759922 0.617176359 0.546915532 0.457643067 0.338459118 0.382397186 0.737402247 0.77604059 0.861857474 0.44466014 0.939175019 0.681105361 0.605653545 0.616106513 0.545407331 0.548233595 0.403911693 0.550343336 0.556836137 0.579719184 0.686674287 0.573265596 0.959845433 0.567882166 0.84384882 0.561824658 0.721933873 0.561453748 0.981649264 0.821906402 0.177074938 0.344473106 0.361119775 0.328722279 0.319635395 0.395370401 0.208724767 0.136047765 0.370940882 0.255091562 0.340563105 0.230204025 0.340867452 0.205333694 0.14793886 0.254573131 0.294801369 0.172291024 Tryptamine 0.120702191 0.149037224 0.123065444 0.169837864 0.12526686 0.182444188 0.080920855 0.280567533 0.100389099 0.956913629 0.823710262 1.031223963 0.729526146 0.887257699 1.316906788 0.844485271 0.908776199 0.413136494 0.080241103 0.092260699 0.098123318 0.03903609 0.090321709 0.070046157 0.095439147 0.048166365 0.026101892 1.4314593 0.44789055 0.605482904 0.086182659 0.019032534 0.079203779 0.036755055 0.04730667 0.026262268 0 0.003909352 0.035176257 0.023529267 0.025537845 0 0.018003122 0 0.001104016 0.158935812 0.145762752 0.232428883 0.230347054 0.344511654 0.192340752 0.249277862 0.182064528 0.263920777 0.096652665 0.122089394 0.083781676 0.060101229 0 0.05356098 0.147655976 0.082290872 0.022453639 4.82412465 4.777353688 5.84990427 5.546372238 6.439020061 7.047474106 4.049874844 5.985182808 6.459114986 0.20865247 0.246827034 0.31777937 0.175608935 0.068211729 0.143067992 0.19341781 0.149930872 0.086468453 0.291613497 0.341324448 0.350611121 0.144507275 0.232272768 0.198819794 0.391803968 0.194936332 0.214321548 0.07293059 0 0.012239675 0.019279086 0.023897519 0.03231374 0.011564009 0.056479753 0.11876596 1.225559837 1.313569154 1.421404161 1.664478015 1.216082625 2.176776237 2.467104201 1.565394931 1.806174508 0.106036479 0.078223217 0.017749178 0.050017264 0.119303692 0.102482153 0.025007998 0.038376746 0.087543915 0.01862237 0.032674858 0.010017804 0.045159771 0.013163656 0.01262724 0.010318242 0.022678715 0.033451591 0.11006473 0.132739722 0.116812395 0.163509637 0.043339774 0.0838652 0.157570659 0.151654022 0.140921488 0 0.017280385 0 0.025076642 0.03962203 0.0234684 0 0.078041627 0.028349987 12.53399269 21.33602229 12.72480522 13.64938947 16.44123349 14.16596516 11.7014154 20.93683134 23.13077657 0.011819114 0.072026478 0.031953005 0.06486937 0.068955635 0.083320391 0.036360048 0.068587953 0.102859743 0.161610308 0.201600023 0.186905073 0.17287773 0.10229739 0.248413536 0.078088823 0.157910434 0.205790331 2.870257626 1.954444186 2.165762906 3.044866586 1.80816523 1.35333948 3.062095518 1.93787725 1.322867127 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Indole-3-ethanol Indole-3-propionic acid Indole-3-acetic acid Indole-3-carboxaldehyde Tryptamine METABOLITES_END #END