{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002473","ANALYSIS_ID":"AN004039","VERSION":"1","CREATED_ON":"01-11-2024"},

"PROJECT":{"PROJECT_TITLE":"Linking bacterial metabolites to disease-associated microbes to uncover mechanisms of host-microbial interactions in intestinal inflammation","PROJECT_TYPE":"Metabolomic profiling of human fecal and plasma samples and bacterial strains","PROJECT_SUMMARY":"Understanding the role of the gut microbiome in inflammatory and autoimmune diseases requires the identification of microbial molecular effectors and their link to host pathophysiology. Here, we present a framework to identify and characterize novel microbial metabolites in patient samples and to directly link their production to disease-associated microbes. We applied this approach to investigate the spectrum of disease severity and treatment response in ulcerative colitis (UC) using longitudinal metabolite and strain profiles combined with paired plasma profiles.","INSTITUTE":"Broad Institute of MIT and Harvard","LAST_NAME":"Xavier","FIRST_NAME":"Ramnik","ADDRESS":"415 Main Street","EMAIL":"rxavier@broadinstitute.org","PHONE":"6177147080","PUBLICATIONS":"Schirmer, M., Stražar, M., Avila-Pacheco, J., Rojas-Tapias, D. F., Brown, E. M., Temple, E., Deik, A., Bullock, K., Jeanfavre, S., Pierce, K., Jin, S., Invernizzi, R., Pust, M.-M., Costliow, Z., Mack, D. R., Griffiths, A. M., Walters, T., Boyle, B. M., Kugathasan, S., … Xavier, R. J. (2024). Linking microbial genes to plasma and stool metabolites uncovers host-microbial interactions underlying ulcerative colitis disease course. Cell Host & Microbe. https://doi.org/10.1016/j.chom.2023.12.013","DOI":"http://dx.doi.org/10.21228/M8D701","CONTRIBUTORS":"Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier"},

"STUDY":{"STUDY_TITLE":"Linking bacterial metabolites to disease-associated microbes to uncover mechanisms of host-microbial interactions in intestinal inflammation. Veillonella parvula media profiling of IBD drug metabolites","STUDY_SUMMARY":"Understanding the role of the gut microbiome in inflammatory and autoimmune diseases requires the identification of microbial molecular effectors and their link to host pathophysiology. Here, we present a framework to identify and characterize novel microbial metabolites in patient samples and to directly link their production to disease-associated microbes. We applied this approach to investigate the spectrum of disease severity and treatment response in ulcerative colitis (UC) using longitudinal metabolite and strain profiles combined with paired plasma profiles.","INSTITUTE":"Broad Institute of MIT and Harvard","LAST_NAME":"Xavier","FIRST_NAME":"Ramnik","ADDRESS":"415 Main Street","EMAIL":"rxavier@broadinstitute.org","PHONE":"617717084","SUBMIT_DATE":"2023-02-10"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Veillonella parvula","TAXONOMY_ID":"29466"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"None_6_mercaptopurine_R1",
"Factors":{"Strain":"None","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0027_ROJ_Purines_HP-None_6-mercaptopurine-R1.raw","RAW_FILE_NAME":"0027_ROJ_Purines_HN_None_6-mercaptopurine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_6_mercaptopurine_R2",
"Factors":{"Strain":"None","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0039_ROJ_Purines_HP-None_6-mercaptopurine-R2.raw","RAW_FILE_NAME":"0039_ROJ_Purines_HN_None_6-mercaptopurine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_6_mercaptopurine_R3",
"Factors":{"Strain":"None","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0041_ROJ_Purines_HP-None_6-mercaptopurine-R3.raw","RAW_FILE_NAME":"0041_ROJ_Purines_HN_None_6-mercaptopurine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_6_mercaptopurine_R4",
"Factors":{"Strain":"None","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0021_ROJ_Purines_HP-None_6-mercaptopurine-R4.raw","RAW_FILE_NAME":"0021_ROJ_Purines_HN_None_6-mercaptopurine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_Azathioprine_R1",
"Factors":{"Strain":"None","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0043_ROJ_Purines_HP-None_Azathioprine-R1.raw","RAW_FILE_NAME":"0043_ROJ_Purines_HN_None_Azathioprine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_Azathioprine_R2",
"Factors":{"Strain":"None","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0002_ROJ_Purines_HP-None_Azathioprine-R2.raw","RAW_FILE_NAME":"0002_ROJ_Purines_HN_None_Azathioprine-R2_20201218131115.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_Azathioprine_R3",
"Factors":{"Strain":"None","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0032_ROJ_Purines_HP-None_Azathioprine-R3.raw","RAW_FILE_NAME":"0032_ROJ_Purines_HN_None_Azathioprine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_Azathioprine_R4",
"Factors":{"Strain":"None","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0040_ROJ_Purines_HP-None_Azathioprine-R4.raw","RAW_FILE_NAME":"0040_ROJ_Purines_HN_None_Azathioprine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_None_R1",
"Factors":{"Strain":"None","Drug":"None"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0047_ROJ_Purines_HP-None_None-R1.raw","RAW_FILE_NAME":"0047_ROJ_Purines_HN_None_None-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_None_R2",
"Factors":{"Strain":"None","Drug":"None"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0005_ROJ_Purines_HP-None_None-R2.raw","RAW_FILE_NAME":"0005_ROJ_Purines_HN_None_None-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_None_R3",
"Factors":{"Strain":"None","Drug":"None"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0037_ROJ_Purines_HP-None_None-R3.raw","RAW_FILE_NAME":"0037_ROJ_Purines_HN_None_None-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"None_None_R4",
"Factors":{"Strain":"None","Drug":"None"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0003_ROJ_Purines_HP-None_None-R4.raw","RAW_FILE_NAME":"0003_ROJ_Purines_HN_None_None-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_6_mercaptopurine_R1",
"Factors":{"Strain":"pucD","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0012_ROJ_Purines_HP-pucD_6-mercaptopurine-R1.raw","RAW_FILE_NAME":"0012_ROJ_Purines_HN_pucD_6-mercaptopurine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_6_mercaptopurine_R2",
"Factors":{"Strain":"pucD","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0034_ROJ_Purines_HP-pucD_6-mercaptopurine-R2.raw","RAW_FILE_NAME":"0034_ROJ_Purines_HN_pucD_6-mercaptopurine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_6_mercaptopurine_R3",
"Factors":{"Strain":"pucD","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0014_ROJ_Purines_HP-pucD_6-mercaptopurine-R3.raw","RAW_FILE_NAME":"0014_ROJ_Purines_HN_pucD_6-mercaptopurine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_6_mercaptopurine_R4",
"Factors":{"Strain":"pucD","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0033_ROJ_Purines_HP-pucD_6-mercaptopurine-R4.raw","RAW_FILE_NAME":"0033_ROJ_Purines_HN_pucD_6-mercaptopurine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_Azathioprine_R1",
"Factors":{"Strain":"pucD","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0035_ROJ_Purines_HP-pucD_Azathioprine-R1.raw","RAW_FILE_NAME":"0035_ROJ_Purines_HN_pucD_Azathioprine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_Azathioprine_R2",
"Factors":{"Strain":"pucD","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0001_ROJ_Purines_HP-pucD_Azathioprine-R2.raw","RAW_FILE_NAME":"0001_ROJ_Purines_HN_pucD_Azathioprine-R2_20201218124340.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_Azathioprine_R3",
"Factors":{"Strain":"pucD","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0038_ROJ_Purines_HP-pucD_Azathioprine-R3.raw","RAW_FILE_NAME":"0038_ROJ_Purines_HN_pucD_Azathioprine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_Azathioprine_R4",
"Factors":{"Strain":"pucD","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0046_ROJ_Purines_HP-pucD_Azathioprine-R4.raw","RAW_FILE_NAME":"0046_ROJ_Purines_HN_pucD_Azathioprine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_None_R1",
"Factors":{"Strain":"pucD","Drug":"None"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0048_ROJ_Purines_HP-pucD_None-R1.raw","RAW_FILE_NAME":"0048_ROJ_Purines_HN_pucD_None-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_None_R2",
"Factors":{"Strain":"pucD","Drug":"None"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0018_ROJ_Purines_HP-pucD_None-R2.raw","RAW_FILE_NAME":"0018_ROJ_Purines_HN_pucD_None-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_None_R3",
"Factors":{"Strain":"pucD","Drug":"None"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0020_ROJ_Purines_HP-pucD_None-R3.raw","RAW_FILE_NAME":"0020_ROJ_Purines_HN_pucD_None-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"pucD_None_R4",
"Factors":{"Strain":"pucD","Drug":"None"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0036_ROJ_Purines_HP-pucD_None-R4.raw","RAW_FILE_NAME":"0036_ROJ_Purines_HN_pucD_None-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_6_mercaptopurine_R1",
"Factors":{"Strain":"WT","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0004_ROJ_Purines_HP-WT_6-mercaptopurine-R1.raw","RAW_FILE_NAME":"0004_ROJ_Purines_HN_WT_6-mercaptopurine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_6_mercaptopurine_R2",
"Factors":{"Strain":"WT","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0045_ROJ_Purines_HP-WT_6-mercaptopurine-R2.raw","RAW_FILE_NAME":"0045_ROJ_Purines_HN_WT_6-mercaptopurine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_6_mercaptopurine_R3",
"Factors":{"Strain":"WT","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0031_ROJ_Purines_HP-WT_6-mercaptopurine-R3.raw","RAW_FILE_NAME":"0031_ROJ_Purines_HN_WT_6-mercaptopurine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_6_mercaptopurine_R4",
"Factors":{"Strain":"WT","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0006_ROJ_Purines_HP-WT_6-mercaptopurine-R4.raw","RAW_FILE_NAME":"0006_ROJ_Purines_HN_WT_6-mercaptopurine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_Azathioprine_R1",
"Factors":{"Strain":"WT","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0022_ROJ_Purines_HP-WT_Azathioprine-R1.raw","RAW_FILE_NAME":"0022_ROJ_Purines_HN_WT_Azathioprine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_Azathioprine_R2",
"Factors":{"Strain":"WT","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0028_ROJ_Purines_HP-WT_Azathioprine-R2.raw","RAW_FILE_NAME":"0028_ROJ_Purines_HN_WT_Azathioprine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_Azathioprine_R3",
"Factors":{"Strain":"WT","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0013_ROJ_Purines_HP-WT_Azathioprine-R3.raw","RAW_FILE_NAME":"0013_ROJ_Purines_HN_WT_Azathioprine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_Azathioprine_R4",
"Factors":{"Strain":"WT","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0019_ROJ_Purines_HP-WT_Azathioprine-R4.raw","RAW_FILE_NAME":"0019_ROJ_Purines_HN_WT_Azathioprine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_None_R1",
"Factors":{"Strain":"WT","Drug":"None"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0011_ROJ_Purines_HP-WT_None-R1.raw","RAW_FILE_NAME":"0011_ROJ_Purines_HN_WT_None-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_None_R2",
"Factors":{"Strain":"WT","Drug":"None"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0015_ROJ_Purines_HP-WT_None-R2.raw","RAW_FILE_NAME":"0015_ROJ_Purines_HN_WT_None-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_None_R3",
"Factors":{"Strain":"WT","Drug":"None"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0029_ROJ_Purines_HP-WT_None-R3.raw","RAW_FILE_NAME":"0029_ROJ_Purines_HN_WT_None-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WT_None_R4",
"Factors":{"Strain":"WT","Drug":"None"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0007_ROJ_Purines_HP-WT_None-R4.raw","RAW_FILE_NAME":"0007_ROJ_Purines_HN_WT_None-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_6_mercaptopurine_R1",
"Factors":{"Strain":"xdhA","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0010_ROJ_Purines_HP-xdhA_6-mercaptopurine-R1.raw","RAW_FILE_NAME":"0010_ROJ_Purines_HN_xdhA_6-mercaptopurine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_6_mercaptopurine_R2",
"Factors":{"Strain":"xdhA","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0030_ROJ_Purines_HP-xdhA_6-mercaptopurine-R2.raw","RAW_FILE_NAME":"0030_ROJ_Purines_HN_xdhA_6-mercaptopurine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_6_mercaptopurine_R3",
"Factors":{"Strain":"xdhA","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0024_ROJ_Purines_HP-xdhA_6-mercaptopurine-R3.raw","RAW_FILE_NAME":"0024_ROJ_Purines_HN_xdhA_6-mercaptopurine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_6_mercaptopurine_R4",
"Factors":{"Strain":"xdhA","Drug":"6-mercaptopurine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0026_ROJ_Purines_HP-xdhA_6-mercaptopurine-R4.raw","RAW_FILE_NAME":"0026_ROJ_Purines_HN_xdhA_6-mercaptopurine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_Azathioprine_R1",
"Factors":{"Strain":"xdhA","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0025_ROJ_Purines_HP-xdhA_Azathioprine-R1.raw","RAW_FILE_NAME":"0025_ROJ_Purines_HN_xdhA_Azathioprine-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_Azathioprine_R2",
"Factors":{"Strain":"xdhA","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0044_ROJ_Purines_HP-xdhA_Azathioprine-R2.raw","RAW_FILE_NAME":"0044_ROJ_Purines_HN_xdhA_Azathioprine-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_Azathioprine_R3",
"Factors":{"Strain":"xdhA","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0016_ROJ_Purines_HP-xdhA_Azathioprine-R3.raw","RAW_FILE_NAME":"0016_ROJ_Purines_HN_xdhA_Azathioprine-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_Azathioprine_R4",
"Factors":{"Strain":"xdhA","Drug":"Azathioprine"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0042_ROJ_Purines_HP-xdhA_Azathioprine-R4.raw","RAW_FILE_NAME":"0042_ROJ_Purines_HN_xdhA_Azathioprine-R4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_None_R1",
"Factors":{"Strain":"xdhA","Drug":"None"},
"Additional sample data":{"Replicate":"R1","RAW_FILE_NAME":"0017_ROJ_Purines_HP-xdhA_None-R1.raw","RAW_FILE_NAME":"0017_ROJ_Purines_HN_xdhA_None-R1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_None_R2",
"Factors":{"Strain":"xdhA","Drug":"None"},
"Additional sample data":{"Replicate":"R2","RAW_FILE_NAME":"0023_ROJ_Purines_HP-xdhA_None-R2.raw","RAW_FILE_NAME":"0023_ROJ_Purines_HN_xdhA_None-R2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_None_R3",
"Factors":{"Strain":"xdhA","Drug":"None"},
"Additional sample data":{"Replicate":"R3","RAW_FILE_NAME":"0009_ROJ_Purines_HP-xdhA_None-R3.raw","RAW_FILE_NAME":"0009_ROJ_Purines_HN_xdhA_None-R3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"xdhA_None_R4",
"Factors":{"Strain":"xdhA","Drug":"None"},
"Additional sample data":{"Replicate":"R4","RAW_FILE_NAME":"0008_ROJ_Purines_HP-xdhA_None-R4.raw","RAW_FILE_NAME":"0008_ROJ_Purines_HN_xdhA_None-R4.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All strain experiments were done in the Xavier lab. Strains and growth conditions: we utilized the following strains of Veillonella for growth and metabolic analysis; Veillonella parvula SKV38 [DR071], Veillonella parvula SKV38 xdh::cat* [DR214], Veillonella parvula SKV38 pucD::cat* [DR213]. All strains were first streaked on an agar plate with SK media (composition: yeast extract 10 gL-1, casitone 10 gL-1, NaCl 2 gL-1, K2HPO4 0.4 gL-1) supplemented with 50 mM lactate and 40 mM KNO3 (SKLN medium) and antibiotics if required. From this agar plate, a single colony was selected and inoculated in 5 mL SKLN media and grown for 24 hours. Next, overnight cells from this inoculum were grown using a 1/50 inoculum of the overnight culture, on either SK, SK + 50 mM lactate (SKL), SK + 40 mM nitrate (SKN), and SKLN. Supernatants were collected at the mid-exponential phase (OD600~0.4) and collected for metabolomic analyses (HILIC-pos metabolite profiling method described above). For analysis of the metabolism of the IBD drugs, cells were prepared as described above, and mid-exponential phase cells were collected, washed twice with sterile SK, and resuspended in 100 µl of SK. A volume of 6 ml of SKN was then inoculated using 90 µl of the bacterial suspension. Those 6 ml were split in three parts: a) 1.5 ml SK, b) 1.5 ml SK + 20 µM 6-mercaptopurine, and c) 1.5 ml SK + 20 µM 6-azathioprine. Additionally, sterile SK was prepared in an identical fashion to serve as a control for the experiment. Cells were incubated in a plate reader (4 wells/treatment) with low shaking and 37ºC for about ~5 h, and when the OD600 reached 0.4 cells were collected. For collection, 700 µl of the suspensions were centrifuged at 21,000 g for 2 min, and 400 µl of the supernatant harvested and stored at -20 ºC for analysis. Preparation of thiopurine drugs: 20 mM solutions were prepared using 4.25 mg of 6-mercaptopurine (Sigma 852678) or 6.9 mg of azathioprine (Sigma A4638) dissolved in 1 ml of DMSO. The drugs were prepared and used the same day.","SAMPLE_TYPE":"Culture Media"},

"TREATMENT":{"TREATMENT_SUMMARY":"A volume of 6 ml of SKN was then inoculated using 90 µl of the bacterial suspension. Those 6 ml were split in three parts: a) 1.5 ml SK, b) 1.5 ml SK + 20 µM 6-mercaptopurine, and c) 1.5 ml SK + 20 µM 6-azathioprine. Preparation of thiopurine drugs: 20 mM solutions were prepared using 4.25 mg of 6-mercaptopurine (Sigma 852678) or 6.9 mg of azathioprine (Sigma A4638) dissolved in 1 ml of DMSO. The drugs were prepared and used the same day."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Bacterial supernatant (media) metabolites were profiled using the HILIC-pos and HILIC-neg methods in order to estimate purines and thiopurines metabolism. Media samples were prepared as follows: mid-exponential Veillonella cultures (OD600 = 0.3-0.4) were harvested by centrifugation at 20,000g at 4°C for 1 minute, supernatants (spent media) were aliquoted and stored at -80°C until metabolite profiling was conducted. For the HILIC-pos method, media samples (10 µL) were extracted using 90 µL HILIC extraction solution (74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid) with internal standards (valine-d8, Sigma-Aldrich; St. Louis, MO; and phenylalanine-d8) and extracts were cleared by centrifugation (10 min, 9,000 x g, Room Temperature). For media profiled in the HILIC-neg mode, 30 µL of media and metabolites extracted using 80% methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal standards (Cambridge Isotope Laboratories; Andover, MA). Extracts were cleared by centrifugation (10 min, 9,000 x g, 4C) prior to analysis."},

"CHROMATOGRAPHY":{"INSTRUMENT_NAME":"Shimadzu Nexera X2","COLUMN_NAME":"Waters Atlantis HILIC (150 x 2 mm, 3 μm)","COLUMN_TEMPERATURE":"30C","FLOW_GRADIENT":"Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient to 40% mobile phase B over 10 minutes","FLOW_RATE":"250 µL/min","SOLVENT_A":"100% water; 10 mM ammonium formate; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","CHROMATOGRAPHY_TYPE":"HILIC"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","MS_COMMENTS":"Raw data were processed using TraceFinder 3.3 software (Thermo Fisher Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon Tyne, UK). Metabolite identities were confirmed using authentic reference standards or reference samples.","ION_MODE":"POSITIVE","MS_RESULTS_FILE":"ST002473_AN004039_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes"},

"MS_METABOLITE_DATA":{
"Units":"Abundance",

"Data":[{"Metabolite":"1H-indole-3cetamide","None_6_mercaptopurine_R1":"1368.0000","None_6_mercaptopurine_R2":"1563.0000","None_6_mercaptopurine_R3":"1875.0000","None_6_mercaptopurine_R4":"2095.0000","None_Azathioprine_R1":"1533.0000","None_Azathioprine_R2":"1428.0000","None_Azathioprine_R3":"2032.0000","None_Azathioprine_R4":"2181.0000","None_None_R1":"1175.0000","None_None_R2":"1441.0000","None_None_R3":"1874.0000","None_None_R4":"1663.0000","pucD_6_mercaptopurine_R1":"1361.0000","pucD_6_mercaptopurine_R2":"1384.0000","pucD_6_mercaptopurine_R3":"1490.0000","pucD_6_mercaptopurine_R4":"1331.0000","pucD_Azathioprine_R1":"1508.0000","pucD_Azathioprine_R2":"1305.0000","pucD_Azathioprine_R3":"1366.0000","pucD_Azathioprine_R4":"1391.0000","pucD_None_R1":"1278.0000","pucD_None_R2":"1528.0000","pucD_None_R3":"1454.0000","pucD_None_R4":"1544.0000","WT_6_mercaptopurine_R1":"1355.0000","WT_6_mercaptopurine_R2":"1672.0000","WT_6_mercaptopurine_R3":"1580.0000","WT_6_mercaptopurine_R4":"1311.0000","WT_Azathioprine_R1":"1185.0000","WT_Azathioprine_R2":"1604.0000","WT_Azathioprine_R3":"1639.0000","WT_Azathioprine_R4":"1347.0000","WT_None_R1":"1688.0000","WT_None_R2":"1505.0000","WT_None_R3":"1432.0000","WT_None_R4":"1533.0000","xdhA_6_mercaptopurine_R1":"1517.0000","xdhA_6_mercaptopurine_R2":"1575.0000","xdhA_6_mercaptopurine_R3":"1329.0000","xdhA_6_mercaptopurine_R4":"1455.0000","xdhA_Azathioprine_R1":"1396.0000","xdhA_Azathioprine_R2":"1512.0000","xdhA_Azathioprine_R3":"1355.0000","xdhA_Azathioprine_R4":"1489.0000","xdhA_None_R1":"1449.0000","xdhA_None_R2":"1300.0000","xdhA_None_R3":"1373.0000","xdhA_None_R4":"1430.0000"},{"Metabolite":"1-methylguanosine","None_6_mercaptopurine_R1":"113875.0000","None_6_mercaptopurine_R2":"112711.0000","None_6_mercaptopurine_R3":"120764.0000","None_6_mercaptopurine_R4":"124893.0000","None_Azathioprine_R1":"110402.0000","None_Azathioprine_R2":"107985.0000","None_Azathioprine_R3":"117359.0000","None_Azathioprine_R4":"118973.0000","None_None_R1":"91868.0000","None_None_R2":"120172.0000","None_None_R3":"133135.0000","None_None_R4":"127047.0000","pucD_6_mercaptopurine_R1":"142571.0000","pucD_6_mercaptopurine_R2":"142269.0000","pucD_6_mercaptopurine_R3":"152312.0000","pucD_6_mercaptopurine_R4":"171036.0000","pucD_Azathioprine_R1":"149924.0000","pucD_Azathioprine_R2":"118718.0000","pucD_Azathioprine_R3":"162539.0000","pucD_Azathioprine_R4":"181391.0000","pucD_None_R1":"172350.0000","pucD_None_R2":"144216.0000","pucD_None_R3":"167707.0000","pucD_None_R4":"174231.0000","WT_6_mercaptopurine_R1":"142570.0000","WT_6_mercaptopurine_R2":"145639.0000","WT_6_mercaptopurine_R3":"161394.0000","WT_6_mercaptopurine_R4":"161928.0000","WT_Azathioprine_R1":"137378.0000","WT_Azathioprine_R2":"139132.0000","WT_Azathioprine_R3":"151944.0000","WT_Azathioprine_R4":"155996.0000","WT_None_R1":"145146.0000","WT_None_R2":"153228.0000","WT_None_R3":"166774.0000","WT_None_R4":"173372.0000","xdhA_6_mercaptopurine_R1":"137484.0000","xdhA_6_mercaptopurine_R2":"132677.0000","xdhA_6_mercaptopurine_R3":"163347.0000","xdhA_6_mercaptopurine_R4":"160370.0000","xdhA_Azathioprine_R1":"134910.0000","xdhA_Azathioprine_R2":"150934.0000","xdhA_Azathioprine_R3":"162438.0000","xdhA_Azathioprine_R4":"160616.0000","xdhA_None_R1":"159840.0000","xdhA_None_R2":"153527.0000","xdhA_None_R3":"174226.0000","xdhA_None_R4":"173143.0000"},{"Metabolite":"1-methylhistidine","None_6_mercaptopurine_R1":"8364780.0000","None_6_mercaptopurine_R2":"8979035.0000","None_6_mercaptopurine_R3":"8791360.0000","None_6_mercaptopurine_R4":"8148459.0000","None_Azathioprine_R1":"9772112.0000","None_Azathioprine_R2":"5595954.0000","None_Azathioprine_R3":"8093553.0000","None_Azathioprine_R4":"9388023.0000","None_None_R1":"7572997.0000","None_None_R2":"6323151.0000","None_None_R3":"9679592.0000","None_None_R4":"5646061.0000","pucD_6_mercaptopurine_R1":"7360776.0000","pucD_6_mercaptopurine_R2":"8214669.0000","pucD_6_mercaptopurine_R3":"8058222.0000","pucD_6_mercaptopurine_R4":"9330258.0000","pucD_Azathioprine_R1":"8446279.0000","pucD_Azathioprine_R2":"5712864.0000","pucD_Azathioprine_R3":"9314629.0000","pucD_Azathioprine_R4":"10808621.0000","pucD_None_R1":"9503378.0000","pucD_None_R2":"7258866.0000","pucD_None_R3":"8270955.0000","pucD_None_R4":"9193975.0000","WT_6_mercaptopurine_R1":"6872213.0000","WT_6_mercaptopurine_R2":"9695290.0000","WT_6_mercaptopurine_R3":"7900948.0000","WT_6_mercaptopurine_R4":"7201853.0000","WT_Azathioprine_R1":"8031487.0000","WT_Azathioprine_R2":"5004956.0000","WT_Azathioprine_R3":"8008095.0000","WT_Azathioprine_R4":"8087648.0000","WT_None_R1":"7485023.0000","WT_None_R2":"7503089.0000","WT_None_R3":"6637816.0000","WT_None_R4":"7378841.0000","xdhA_6_mercaptopurine_R1":"7443266.0000","xdhA_6_mercaptopurine_R2":"7225632.0000","xdhA_6_mercaptopurine_R3":"9032792.0000","xdhA_6_mercaptopurine_R4":"8671847.0000","xdhA_Azathioprine_R1":"7629116.0000","xdhA_Azathioprine_R2":"9553566.0000","xdhA_Azathioprine_R3":"8357774.0000","xdhA_Azathioprine_R4":"9924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oprine_R4":"938928.0000","xdhA_None_R1":"968826.0000","xdhA_None_R2":"913721.0000","xdhA_None_R3":"987109.0000","xdhA_None_R4":"959757.0000"},{"Metabolite":"acetylcholine","None_6_mercaptopurine_R1":"39004.0000","None_6_mercaptopurine_R2":"41549.0000","None_6_mercaptopurine_R3":"39264.0000","None_6_mercaptopurine_R4":"37668.0000","None_Azathioprine_R1":"43000.0000","None_Azathioprine_R2":"41033.0000","None_Azathioprine_R3":"38439.0000","None_Azathioprine_R4":"40040.0000","None_None_R1":"36391.0000","None_None_R2":"39270.0000","None_None_R3":"38258.0000","None_None_R4":"37222.0000","pucD_6_mercaptopurine_R1":"40461.0000","pucD_6_mercaptopurine_R2":"41413.0000","pucD_6_mercaptopurine_R3":"42052.0000","pucD_6_mercaptopurine_R4":"44453.0000","pucD_Azathioprine_R1":"43094.0000","pucD_Azathioprine_R2":"40978.0000","pucD_Azathioprine_R3":"42939.0000","pucD_Azathioprine_R4":"42493.0000","pucD_None_R1":"42137.0000","pucD_None_R2":"40422.0000","pucD_None_R3":"40087.0000","pucD_None_R4":"40343.0000","WT_6_mercaptopurine_R1":"40348.0000","WT_6_mercaptopurine_R2":"41837.0000","WT_6_mercaptopurine_R3":"40866.0000","WT_6_mercaptopurine_R4":"41790.0000","WT_Azathioprine_R1":"40975.0000","WT_Azathioprine_R2":"41743.0000","WT_Azathioprine_R3":"40504.0000","WT_Azathioprine_R4":"41927.0000","WT_None_R1":"40704.0000","WT_None_R2":"41193.0000","WT_None_R3":"41802.0000","WT_None_R4":"41644.0000","xdhA_6_mercaptopurine_R1":"41139.0000","xdhA_6_mercaptopurine_R2":"40298.0000","xdhA_6_mercaptopurine_R3":"40496.0000","xdhA_6_mercaptopurine_R4":"41401.0000","xdhA_Azathioprine_R1":"40176.0000","xdhA_Azathioprine_R2":"41785.0000","xdhA_Azathioprine_R3":"43346.0000","xdhA_Azathioprine_R4":"41866.0000","xdhA_None_R1":"40002.0000","xdhA_None_R2":"38792.0000","xdhA_None_R3":"43369.0000","xdhA_None_R4":"42700.0000"},{"Metabolite":"acetyl-galactosamine","None_6_mercaptopurine_R1":"37442.0000","None_6_mercaptopurine_R2":"39627.0000","None_6_mercaptopurine_R3":"40659.0000","None_6_mercaptopurine_R4":"36197.0000","None_Azathioprine_R1":"41284.0000","None_Azathioprine_R2":"30612.0000","None_Azathioprine_R3":"41259.0000","None_Azathioprine_R4":"44207.0000","None_None_R1":"30525.0000","None_None_R2":"32215.0000","None_None_R3":"45508.0000","None_None_R4":"34453.0000","pucD_6_mercaptopurine_R1":"43854.0000","pucD_6_mercaptopurine_R2":"47554.0000","pucD_6_mercaptopurine_R3":"45776.0000","pucD_6_mercaptopurine_R4":"50424.0000","pucD_Azathioprine_R1":"49701.0000","pucD_Azathioprine_R2":"39534.0000","pucD_Azathioprine_R3":"50343.0000","pucD_Azathioprine_R4":"56668.0000","pucD_None_R1":"53058.0000","pucD_None_R2":"46543.0000","pucD_None_R3":"48048.0000","pucD_None_R4":"52720.0000","WT_6_mercaptopurine_R1":"44556.0000","WT_6_mercaptopurine_R2":"50624.0000","WT_6_mercaptopurine_R3":"48090.0000","WT_6_mercaptopurine_R4":"46002.0000","WT_Azathioprine_R1":"45152.0000","WT_Azathioprine_R2":"44391.0000","WT_Azathioprine_R3":"45563.0000","WT_Azathioprine_R4":"47749.0000","WT_None_R1":"47351.0000","WT_None_R2":"47933.0000","WT_None_R3":"49967.0000","WT_None_R4":"49340.0000","xdhA_6_mercaptopurine_R1":"42915.0000","xdhA_6_mercaptopurine_R2":"46730.0000","xdhA_6_mercaptopurine_R3":"54641.0000","xdhA_6_mercaptopurine_R4":"49394.0000","xdhA_Azathioprine_R1":"43471.0000","xdhA_Azathioprine_R2":"51544.0000","xdhA_Azathioprine_R3":"45460.0000","xdhA_Azathioprine_R4":"54647.0000","xdhA_None_R1":"44917.0000","xdhA_None_R2":"44190.0000","xdhA_None_R3":"48230.0000","xdhA_None_R4":"48523.0000"},{"Metabolite":"adenosine","None_6_mercaptopurine_R1":"84452115.0000","None_6_mercaptopurine_R2":"86934409.0000","None_6_mercaptopurine_R3":"88283802.0000","None_6_mercaptopurine_R4":"86162925.0000","None_Azathioprine_R1":"84778735.0000","None_Azathioprine_R2":"84994214.0000","None_Azathioprine_R3":"87753364.0000","None_Azathioprine_R4":"89518269.0000","None_None_R1":"74247878.0000","None_None_R2":"92473093.0000","None_None_R3":"101035761.0000","None_None_R4":"93005152.0000","pucD_6_mercaptopurine_R1":"80038468.0000","pucD_6_mercaptopurine_R2":"81994547.0000","pucD_6_mercaptopurine_R3":"81315986.0000","pucD_6_mercaptopurine_R4":"82771662.0000","pucD_Azathioprine_R1":"84073152.0000","pucD_Azathioprine_R2":"85089537.0000","pucD_Azathioprine_R3":"80721587.0000","pucD_Azathioprine_R4":"86046299.0000","pucD_None_R1":"91836737.0000","pucD_None_R2":"86428454.0000","pucD_None_R3":"83950918.0000","pucD_None_R4":"86209150.0000","WT_6_mercaptopurine_R1":"83030108.0000","WT_6_mercaptopurine_R2":"81204709.0000","WT_6_mercaptopurine_R3":"79450847.0000","WT_6_mercaptopurine_R4":"84291997.0000","WT_Azathioprine_R1":"79480945.0000","WT_Azathioprine_R2":"82735591.0000","WT_Azathioprine_R3":"78660806.0000","WT_Azathioprine_R4":"79001706.0000","WT_None_R1":"89157679.0000","WT_None_R2":"88070783.0000","WT_None_R3":"84160213.0000","WT_None_R4":"87919526.0000","xdhA_6_mercaptopurine_R1":"82545954.0000","xdhA_6_mercaptopurine_R2":"79830453.0000","xdhA_6_mercaptopurine_R3":"84299170.0000","xdhA_6_mercaptopurin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