#METABOLOMICS WORKBENCH Kkim_20240923_225008 DATATRACK_ID:5216 STUDY_ID:ST003527 ANALYSIS_ID:AN005793 PROJECT_ID:PR002170 VERSION 1 CREATED_ON October 21, 2024, 7:32 am #PROJECT PR:PROJECT_TITLE Combining antibiotics alters the longitudinal maturation of gut microbiota and PR:PROJECT_TITLE its short chain fatty acid metabolites in extremely and very preterm infants PR:PROJECT_TYPE Targeted metabolomics PR:PROJECT_SUMMARY Antibiotics are routinely prescribed to extremely and very premature infants as PR:PROJECT_SUMMARY a pre-emptive and prophylactic treatment to reduce the risk of acute neonatal PR:PROJECT_SUMMARY illness (i.e. necrotizing enterocolitis, NEC) associated with morbidity. To PR:PROJECT_SUMMARY investigate the effects of antibiotic types, combinations, and duration on the PR:PROJECT_SUMMARY preterm gut microbiome and metabolome, we analyzed the microbiome compositions PR:PROJECT_SUMMARY of 123 stool samples collected at 3 timepoints (postnatal day 1, 28 and 56) from PR:PROJECT_SUMMARY extremely- and very-low-birthweight infants treated with 14 different PR:PROJECT_SUMMARY antibiotics spanning across 5 classes. Targeted metabolomics were performed on PR:PROJECT_SUMMARY 47 samples available, allowing us to quantify 649 metabolites including amino PR:PROJECT_SUMMARY acids, bile acids, fatty acids, and lipids. As a result, we found that PR:PROJECT_SUMMARY antibiotics exerted the most profound disruptive impact on the gut microbiota, PR:PROJECT_SUMMARY while antibiotics and breastfeeding highly influence the gut metabolome. Short PR:PROJECT_SUMMARY chain fatty acids were reduced in both antibiotic-treated and NEC group. PR:PROJECT_SUMMARY Finally, we revealed that cephalosporins negatively impact conjugated bile acids PR:PROJECT_SUMMARY due to a positive correlation with bile salt hydrolase-producing Staphylococcus. PR:INSTITUTE Seoul National University PR:LAST_NAME Kyeong-Seog PR:FIRST_NAME Kim PR:ADDRESS Jongno-Gu, South Korea PR:EMAIL 92kkim@gmail.com PR:PHONE +8227408905 #STUDY ST:STUDY_TITLE Combining antibiotics alters the longitudinal maturation of gut microbiota and ST:STUDY_TITLE its short chain fatty acid metabolites in extremely and very preterm infants ST:STUDY_SUMMARY Antibiotics are routinely prescribed to extremely and very premature infants as ST:STUDY_SUMMARY a pre-emptive and prophylactic treatment to reduce the risk of acute neonatal ST:STUDY_SUMMARY illness (i.e. necrotizing enterocolitis, NEC) associated with morbidity. To ST:STUDY_SUMMARY investigate the effects of antibiotic types, combinations, and duration on the ST:STUDY_SUMMARY preterm gut microbiome and metabolome, we analyzed the microbiome compositions ST:STUDY_SUMMARY of 123 stool samples collected at 3 timepoints (postnatal day 1, 28 and 56) from ST:STUDY_SUMMARY extremely- and very-low-birthweight infants treated with 14 different ST:STUDY_SUMMARY antibiotics spanning across 5 classes. Targeted metabolomics were performed on ST:STUDY_SUMMARY 47 samples available, allowing us to quantify 649 metabolites including amino ST:STUDY_SUMMARY acids, bile acids, fatty acids, and lipids. As a result, we found that ST:STUDY_SUMMARY antibiotics exerted the most profound disruptive impact on the gut microbiota, ST:STUDY_SUMMARY while antibiotics and breastfeeding highly influence the gut metabolome. Short ST:STUDY_SUMMARY chain fatty acids were reduced in both antibiotic-treated and NEC group. ST:STUDY_SUMMARY Finally, we revealed that cephalosporins negatively impact conjugated bile acids ST:STUDY_SUMMARY due to a positive correlation with bile salt hydrolase-producing Staphylococcus. ST:INSTITUTE Seoul National University ST:LAST_NAME Kyeong-Seog ST:FIRST_NAME Kim ST:ADDRESS Jongno-Gu, South Korea ST:EMAIL 92kkim@gmail.com ST:PHONE +8227408905 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Feces_01 NEC01_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847278; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_50_0_1_1_00_1046847278.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_50_1_1_1_00_1046847278.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_50_0_1_1_00_1046847278.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_50_1_1_1_00_1046847278.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_01.d SUBJECT_SAMPLE_FACTORS Feces_02 PRE24_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847282; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_62_0_1_1_00_1046847282.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_62_1_1_1_00_1046847282.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_62_0_1_1_00_1046847282.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_62_1_1_1_00_1046847282.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_02.d SUBJECT_SAMPLE_FACTORS Feces_03 PRE02_D1 Sample source:Feces | Group:1day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046847297; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_74_0_1_1_00_1046847297.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_74_1_1_1_00_1046847297.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_74_0_1_1_00_1046847297.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_74_1_1_1_00_1046847297.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_03.d SUBJECT_SAMPLE_FACTORS Feces_04 PRE29_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847308; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_86_0_1_1_00_1046847308.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_86_1_1_1_00_1046847308.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_86_0_1_1_00_1046847308.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_86_1_1_1_00_1046847308.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_04.d SUBJECT_SAMPLE_FACTORS Feces_05 PRE03_D1 Sample source:Feces | Group:1day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046847312; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_03_0_1_1_00_1046847312.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_03_1_1_1_00_1046847312.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_03_0_1_1_00_1046847312.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_03_1_1_1_00_1046847312.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_05.d SUBJECT_SAMPLE_FACTORS Feces_06 NEC03_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847327; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_15_0_1_1_00_1046847327.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_15_1_1_1_00_1046847327.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_15_0_1_1_00_1046847327.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_15_1_1_1_00_1046847327.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_06.d SUBJECT_SAMPLE_FACTORS Feces_07 NEC03_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847331; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_27_0_1_1_00_1046847331.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_27_1_1_1_00_1046847331.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_27_0_1_1_00_1046847331.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_27_1_1_1_00_1046847331.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_07.d SUBJECT_SAMPLE_FACTORS Feces_08 PRE09_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847346; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_39_0_1_1_00_1046847346.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_39_1_1_1_00_1046847346.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_39_0_1_1_00_1046847346.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_39_1_1_1_00_1046847346.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_08.d SUBJECT_SAMPLE_FACTORS Feces_09 PRE10_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847351; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_51_0_1_1_00_1046847351.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_51_1_1_1_00_1046847351.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_51_0_1_1_00_1046847351.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_51_1_1_1_00_1046847351.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_09.d SUBJECT_SAMPLE_FACTORS Feces_10 PRE13_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847365; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_63_0_1_1_00_1046847365.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_63_1_1_1_00_1046847365.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_63_0_1_1_00_1046847365.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_63_1_1_1_00_1046847365.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_10.d SUBJECT_SAMPLE_FACTORS Feces_11 PRE05_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847370; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_75_0_1_1_00_1046847370.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_75_1_1_1_00_1046847370.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_75_0_1_1_00_1046847370.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_75_1_1_1_00_1046847370.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_11.d SUBJECT_SAMPLE_FACTORS Feces_12 PRE13_D56 Sample source:Feces | Group:56day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046847384; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_87_0_1_1_00_1046847384.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_87_1_1_1_00_1046847384.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_87_0_1_1_00_1046847384.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_87_1_1_1_00_1046847384.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_12.d SUBJECT_SAMPLE_FACTORS Feces_13 PRE09_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847399; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_04_0_1_1_00_1046847399.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_04_1_1_1_00_1046847399.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_04_0_1_1_00_1046847399.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_04_1_1_1_00_1046847399.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_13.d SUBJECT_SAMPLE_FACTORS Feces_14 PRE05_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046847400; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_16_0_1_1_00_1046847400.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_16_1_1_1_00_1046847400.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_16_0_1_1_00_1046847400.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_16_1_1_1_00_1046847400.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_14.d SUBJECT_SAMPLE_FACTORS Feces_15 NEC03_D1 Sample source:Feces | Group:1day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046840996; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_28_0_1_1_00_1046840996.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_28_1_1_1_00_1046840996.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_28_0_1_1_00_1046840996.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_28_1_1_1_00_1046840996.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_15.d SUBJECT_SAMPLE_FACTORS Feces_16 NEC04_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841008; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_40_0_1_1_00_1046841008.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_40_1_1_1_00_1046841008.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_40_0_1_1_00_1046841008.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_40_1_1_1_00_1046841008.wiff; RAW_FILE_NAME(GC_SCFA)=Not assayed SUBJECT_SAMPLE_FACTORS Feces_17 PRE27_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841012; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_52_0_1_1_00_1046841012.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_52_1_1_1_00_1046841012.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_52_0_1_1_00_1046841012.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_52_1_1_1_00_1046841012.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_17.d SUBJECT_SAMPLE_FACTORS Feces_18 NEC05_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841027; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_64_0_1_1_00_1046841027.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_64_1_1_1_00_1046841027.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_64_0_1_1_00_1046841027.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_64_1_1_1_00_1046841027.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_18.d SUBJECT_SAMPLE_FACTORS Feces_19 PRE21_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841031; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_76_0_1_1_00_1046841031.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_76_1_1_1_00_1046841031.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_76_0_1_1_00_1046841031.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_76_1_1_1_00_1046841031.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_19.d SUBJECT_SAMPLE_FACTORS Feces_20 NEC06_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841046; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_88_0_1_1_00_1046841046.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_88_1_1_1_00_1046841046.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_88_0_1_1_00_1046841046.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_88_1_1_1_00_1046841046.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_20.d SUBJECT_SAMPLE_FACTORS Feces_21 NEC01_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841051; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_05_0_1_1_00_1046841051.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_05_1_1_1_00_1046841051.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_05_0_1_1_00_1046841051.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_05_1_1_1_00_1046841051.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_21.d SUBJECT_SAMPLE_FACTORS Feces_22 PRE24_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841065; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_17_0_1_1_00_1046841065.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_17_1_1_1_00_1046841065.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_17_0_1_1_00_1046841065.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_17_1_1_1_00_1046841065.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_22.d SUBJECT_SAMPLE_FACTORS Feces_23 PRE26_D1 Sample source:Feces | Group:1day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841070; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_29_0_1_1_00_1046841070.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_29_1_1_1_00_1046841070.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_29_0_1_1_00_1046841070.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_29_1_1_1_00_1046841070.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_23.d SUBJECT_SAMPLE_FACTORS Feces_24 PRE27_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841084; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_41_0_1_1_00_1046841084.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_41_1_1_1_00_1046841084.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_41_0_1_1_00_1046841084.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_41_1_1_1_00_1046841084.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_24.d SUBJECT_SAMPLE_FACTORS Feces_25 PRE26_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841099; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_53_0_1_1_00_1046841099.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_53_1_1_1_00_1046841099.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_53_0_1_1_00_1046841099.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_53_1_1_1_00_1046841099.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_25.d SUBJECT_SAMPLE_FACTORS Feces_26 NEC05_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841100; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_65_0_1_1_00_1046841100.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_65_1_1_1_00_1046841100.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_65_0_1_1_00_1046841100.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_65_1_1_1_00_1046841100.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_26.d SUBJECT_SAMPLE_FACTORS Feces_27 PRE27_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841114; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_77_0_1_1_00_1046841114.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_77_1_1_1_00_1046841114.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_77_0_1_1_00_1046841114.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_77_1_1_1_00_1046841114.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_27.d SUBJECT_SAMPLE_FACTORS Feces_28 PRE26_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841129; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_89_0_1_1_00_1046841129.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_89_1_1_1_00_1046841129.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_89_0_1_1_00_1046841129.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_89_1_1_1_00_1046841129.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_28.d SUBJECT_SAMPLE_FACTORS Feces_29 PRE03_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841133; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_06_0_1_1_00_1046841133.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_06_1_1_1_00_1046841133.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_06_0_1_1_00_1046841133.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_06_1_1_1_00_1046841133.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_29.d SUBJECT_SAMPLE_FACTORS Feces_30 PRE02_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841148; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_18_0_1_1_00_1046841148.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_18_1_1_1_00_1046841148.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_18_0_1_1_00_1046841148.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_18_1_1_1_00_1046841148.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_30.d SUBJECT_SAMPLE_FACTORS Feces_31 PRE29_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841152; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_30_0_1_1_00_1046841152.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_30_1_1_1_00_1046841152.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_30_0_1_1_00_1046841152.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_30_1_1_1_00_1046841152.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_31.d SUBJECT_SAMPLE_FACTORS Feces_32 PRE21_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046841167; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_42_0_1_1_00_1046841167.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_42_1_1_1_00_1046841167.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_42_0_1_1_00_1046841167.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_42_1_1_1_00_1046841167.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_32.d SUBJECT_SAMPLE_FACTORS Feces_33 PRE31_D1 Sample source:Feces | Group:1day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046841171; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_54_0_1_1_00_1046841171.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_54_1_1_1_00_1046841171.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_54_0_1_1_00_1046841171.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_54_1_1_1_00_1046841171.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_33.d SUBJECT_SAMPLE_FACTORS Feces_34 PRE32_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843271; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_66_0_1_1_00_1046843271.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_66_1_1_1_00_1046843271.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_66_0_1_1_00_1046843271.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_66_1_1_1_00_1046843271.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_34.d SUBJECT_SAMPLE_FACTORS Feces_35 PRE38_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843286; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_78_0_1_1_00_1046843286.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_78_1_1_1_00_1046843286.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_78_0_1_1_00_1046843286.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_78_1_1_1_00_1046843286.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_35.d SUBJECT_SAMPLE_FACTORS Feces_36 PRE30_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046843291; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_90_0_1_1_00_1046843291.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_90_1_1_1_00_1046843291.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_90_0_1_1_00_1046843291.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_90_1_1_1_00_1046843291.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_36.d SUBJECT_SAMPLE_FACTORS Feces_37 PRE32_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843301; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_07_0_1_1_00_1046843301.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_07_1_1_1_00_1046843301.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_07_0_1_1_00_1046843301.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_07_1_1_1_00_1046843301.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_37.d SUBJECT_SAMPLE_FACTORS Feces_38 PRE39_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843316; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_31_0_1_1_00_1046843316.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_31_1_1_1_00_1046843316.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_31_0_1_1_00_1046843316.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_31_1_1_1_00_1046843316.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_38.d SUBJECT_SAMPLE_FACTORS Feces_39 PRE44_D1 Sample source:Feces | Group:1day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843321; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_43_0_1_1_00_1046843321.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_43_1_1_1_00_1046843321.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_43_0_1_1_00_1046843321.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_43_1_1_1_00_1046843321.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_39.d SUBJECT_SAMPLE_FACTORS Feces_40 PRE38_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843335; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_55_0_1_1_00_1046843335.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_55_1_1_1_00_1046843335.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_55_0_1_1_00_1046843335.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_55_1_1_1_00_1046843335.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_40.d SUBJECT_SAMPLE_FACTORS Feces_41 PRE39_D28 Sample source:Feces | Group:28day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046843340; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_67_0_1_1_00_1046843340.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_67_1_1_1_00_1046843340.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_67_0_1_1_00_1046843340.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_67_1_1_1_00_1046843340.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_41.d SUBJECT_SAMPLE_FACTORS Feces_42 PRE31_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843354; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_79_0_1_1_00_1046843354.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_79_1_1_1_00_1046843354.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_79_0_1_1_00_1046843354.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_79_1_1_1_00_1046843354.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_42.d SUBJECT_SAMPLE_FACTORS Feces_43 PRE32_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843369; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_91_0_1_1_00_1046843369.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_91_1_1_1_00_1046843369.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_91_0_1_1_00_1046843369.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_91_1_1_1_00_1046843369.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_43.d SUBJECT_SAMPLE_FACTORS Feces_44 PRE44_D28 Sample source:Feces | Group:28day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843373; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_08_0_1_1_00_1046843373.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_08_1_1_1_00_1046843373.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_08_0_1_1_00_1046843373.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_08_1_1_1_00_1046843373.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_44.d SUBJECT_SAMPLE_FACTORS Feces_45 PRE38_D56 Sample source:Feces | Group:56day | Antibiotics:No RAW_FILE_NAME(Biocrates_ID (wiff))=1046843388; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_20_0_1_1_00_1046843388.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_20_1_1_1_00_1046843388.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_20_0_1_1_00_1046843388.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_20_1_1_1_00_1046843388.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_45.d SUBJECT_SAMPLE_FACTORS Feces_46 PRE39_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843392; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_32_0_1_1_00_1046843392.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_32_1_1_1_00_1046843392.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_32_0_1_1_00_1046843392.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_32_1_1_1_00_1046843392.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_46.d SUBJECT_SAMPLE_FACTORS Feces_47 PRE44_D56 Sample source:Feces | Group:56day | Antibiotics:Yes RAW_FILE_NAME(Biocrates_ID (wiff))=1046843403; RAW_FILE_NAME(LC1_Biocrates)=MXP500L-0-5512_1046847433_44_0_1_1_00_1046843403.wiff; RAW_FILE_NAME(LC2_Biocrates)=MXP500L-0-5512_1046847433_44_1_1_1_00_1046843403.wiff; RAW_FILE_NAME(FIA1_Biocrates)=MXP500F-0-5502_1046847448_44_0_1_1_00_1046843403.wiff; RAW_FILE_NAME(FIA2_Biocrates)=MXP500F-0-5502_1046847448_44_1_1_1_00_1046843403.wiff; RAW_FILE_NAME(GC_SCFA)=08_PI_F_47.d #COLLECTION CO:COLLECTION_SUMMARY All samples were obtained from infants who were born and admitted to the NICU at CO:COLLECTION_SUMMARY Samsung Medical Center in Seoul, after taking informed consent from parents. The CO:COLLECTION_SUMMARY institutional review board of Samsung Medical Center approved the collection of CO:COLLECTION_SUMMARY samples and clinical data (approval number 2021-02-038). The study was conducted CO:COLLECTION_SUMMARY in accordance with the principles outlined in the Declaration of Helsinki. A CO:COLLECTION_SUMMARY total of 47 stool samples from the patient cohort were collected on days 1, 28, CO:COLLECTION_SUMMARY and 56 after birth with a minimum of one sample per subject (Day in Study CO:COLLECTION_SUMMARY Design). CO:SAMPLE_TYPE Feces CO:COLLECTION_METHOD Using a sterile plastic spoon and adhering to aseptic protocols, approximately CO:COLLECTION_METHOD 1g of feces were collected CO:COLLECTION_LOCATION NICU at Samsung Medical Center in Seoul CO:COLLECTION_FREQUENCY NA CO:COLLECTION_DURATION approx. 3 years CO:VOLUMEORAMOUNT_COLLECTED approx. 1g CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 2.0 mL cryovial CO:STORAGE_VIALS 2.0 mL cryovial CO:COLLECTION_TUBE_TEMP -80C CO:ADDITIVES NA #TREATMENT TR:TREATMENT_SUMMARY 14 types of antibiotics were used for each preterm infant with the specific TR:TREATMENT_SUMMARY antibiotics varying based on the individual, namely gentamicin, cefazolin, TR:TREATMENT_SUMMARY vancomycin, meropenem, tazoferan, fluconazole, amphotericin, ampicillin, TR:TREATMENT_SUMMARY nafcillin, cefotaxime, teicoplanin, clarithromycin, cefepime, and amikacin. Of TR:TREATMENT_SUMMARY the 54 subjects, 38 received antibiotics treatment more than once (Antibiotics = TR:TREATMENT_SUMMARY Yes in Study Design). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For metabolome extraction from stool samples, 2-propanol was added at the 1 mg: SP:SAMPLEPREP_SUMMARY 3 µL ratio. The mixture was vortexed vigorously until the stools are entirely SP:SAMPLEPREP_SUMMARY homogenized, and then centrifuged to remove stool debris for 5 min at 18,341 × SP:SAMPLEPREP_SUMMARY g and 4°C. Finally, the supernatant was collected for further analysis SP:SAMPLEPREP_SUMMARY including targeted metabolomics using the MxP Quant 500 kit provided by SP:SAMPLEPREP_SUMMARY Biocrates (Biocrates Life Science AG, Innsbruck, Austria), and for the analysis SP:SAMPLEPREP_SUMMARY of SCFAs as described previously [10.3390/metabo12060525]. Briefly, for MxP SP:SAMPLEPREP_SUMMARY Quant 500 kit assay, 10 µL of stool extract was used and the stool metabolome SP:SAMPLEPREP_SUMMARY was derivatized with phenylisothiocyanate per manufacturer’s instruction. For SP:SAMPLEPREP_SUMMARY the extraction of SCFAs, 10 µL of 10 µg/mL of acetic acid-d4, which was used SP:SAMPLEPREP_SUMMARY for internal standard (IS) was added to the 30 µL of stool extract. Then, 0.1 SP:SAMPLEPREP_SUMMARY mL of deionized water and 10 µL of 1.0 M hydrochloric acid was added to the SP:SAMPLEPREP_SUMMARY sample, and further extracted SCFAs by adding 0.2 mL of methyl-tert butyl ether SP:SAMPLEPREP_SUMMARY (MTBE). The MTBE phase was collected after vortex and centrifugation for gas SP:SAMPLEPREP_SUMMARY chromatography–mass spectrometry (GC–MS) analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Biocrates MxP Quant 500 (XL) PN 21117 CH:SOLVENT_A 100% water; 0.2% formic acid CH:SOLVENT_B 95% acetonitrile/5% water; 0.2% formic acid CH:FLOW_GRADIENT Flow Gradient LC1: 0% B (0.25 min) -> 12% B (1.25 min) -> 17.5% B (1.2 min) -> CH:FLOW_GRADIENT 50% B (1.3 min) -> 100% B (0.5 min) -> stay at 100% B (0.5 min) -> 0% B (0.1 CH:FLOW_GRADIENT min) -> held at 0% B (0.7 min), total 5.8 min; Flow Gradient LC2: 0% B (0.25 CH:FLOW_GRADIENT min) -> 25% B (0.25 min) -> 50% B (1.5 min) -> 75% B (1.0 min) -> 100% B (0.5 CH:FLOW_GRADIENT min) -> stay at 100% B (1.5 min) -> 0% B (0.1 min) -> held at 0% B (0.7 min), CH:FLOW_GRADIENT total 5.8 min CH:FLOW_RATE 0.8 mL/min, increased to 1.0 mL/min from minute 4.7 to 5.1 CH:COLUMN_TEMPERATURE 50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex Triple Quad 5500+ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Samples were analyzed with four methods employing LC separation or flow MS:MS_COMMENTS injection analysis (FIA). LC1 used ionization in positive mode and scheduled MRM MS:MS_COMMENTS detection (125 transitions). LC2 used ionization in negative mode and scheduled MS:MS_COMMENTS MRM detection (69 transitions). Both FIA methods used ionization in positive MS:MS_COMMENTS mode and MRM detection (165 and 382 transitions). Data were analyzed employing MS:MS_COMMENTS the Biocrates MetIDQ software. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples NEC01_D1 PRE24_D1 PRE02_D1 PRE29_D1 PRE03_D1 NEC03_D28 NEC03_D56 PRE09_D1 PRE10_D1 PRE13_D1 PRE05_D56 PRE13_D56 PRE09_D28 PRE05_D28 NEC03_D1 NEC04_D1 PRE27_D1 NEC05_D28 PRE21_D28 NEC06_D28 NEC01_D28 PRE24_D28 PRE26_D1 PRE27_D28 PRE26_D28 NEC05_D56 PRE27_D56 PRE26_D56 PRE03_D28 PRE02_D28 PRE29_D28 PRE21_D1 PRE31_D1 PRE32_D1 PRE38_D1 PRE30_D28 PRE32_D28 PRE39_D1 PRE44_D1 PRE38_D28 PRE39_D28 PRE31_D56 PRE32_D56 PRE44_D28 PRE38_D56 PRE39_D56 PRE44_D56 Factors Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:No Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:No Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:1day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:No Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:1day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:No Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:28day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:No Sample source:Feces | Group:56day | Antibiotics:Yes Sample source:Feces | Group:56day | Antibiotics:Yes Trigonelline 142 36.1 53.7 97.2 34.4 52.2 143 137 151 299 71.9 76.9 403 28.3 168 22.6 73.6 26.9 303 35.2 49 19.5 331 121 777 37.2 48.2 27.1 342 27.2 TMAO 73.4 95.7 56.3 233 63.7 46.6 45.4 50.2 Ala 10555 8476 855 2896 11061 126188 22326 1330 2158 22678 7024 38654 36107 22658 84370 2187 20901 7479 10044 4805 19943 6925 15908 27634 23414 9646 24048 13675 19267 29022 1182 12901 2251 59307 4844 13214 43885 5203 10401 47217 8935 63140 5233 17764 43445 26327 Arg 3590 1369 549 563 6603 472 2569 938 25821 558 629 1805 2257 607 585 1270 539 847 818 369 3541 975 10560 1228 12806 2072 865 9500 752 3009 712 8136 2176 Asn 1280 1693 468 980 45882 269 6316 1478 1008 751 494 61218 414 3066 1467 313 774 771 1073 4540 403 1132 3360 1462 969 632 1607 760 26169 783 28120 847 3553 7876 315 374 7854 1405 Asp 2600 3210 490 1503 983 33420 1374 891 885 11025 359 8805 903 1709 63350 1671 12520 2843 12749 919 13745 1622 7286 2608 33326 2074 42685 1847 2801 2895 1220 3538 1805 52385 6637 1676 37154 1507 11407 20901 498 6884 825 841 25254 538 Cys 1391 443 310 530 339 3242 568 428 272 1284 614 1239 4573 723 3454 576 1114 1800 1547 1361 891 506 2773 3645 2707 1948 370 2452 531 472 336 361 517 2775 696 473 3782 809 8358 2210 1816 359 1345 5950 8774 816 Gln 4827 321 659 2549 15285 3970 1021 1683 7654 437 1787 2830 2298 39874 2482 4457 5939 4463 2900 3458 2836 4748 5176 11562 3907 674 7150 962 1230 671 1599 3058 2872 1996 9538 4028 6146 16739 1545 6785 4275 5218 17139 2035 Glu 5956 7223 2556 7914 86692 3919 2174 2029 40561 19242 9119 12955 220449 2593 39277 6956 63967 2303 44014 4382 31304 3966 87615 5283 7600 13465 8548 33466 2318 8944 3431 106449 14348 4747 103723 3894 51264 72458 4927 145098 4422 13926 70471 11399 Gly 7559 4716 695 2382 2630 70891 6444 1142 1446 8526 3685 6018 11056 13884 25128 1798 17451 8116 11318 3358 21182 3467 11143 15097 37068 2788 6928 5054 4844 9326 881 6804 1158 12479 900 2838 13382 3379 4979 97488 2522 6209 2303 5614 41598 8467 His 5719 3104 322 1642 4668 41396 1006 761 1486 20058 7443 9505 14064 3323 73473 1487 17069 4342 4629 4827 10879 3046 13173 23359 24870 4105 12462 4494 11504 5334 619 5159 1237 43557 2848 1118 46719 3424 24795 19185 637 4956 3177 15469 45133 5372 Ile 10147 8720 614 2618 5226 10739 855 1849 12381 4962 6790 32495 16793 43907 1518 14104 10868 4368 5110 14856 7572 9363 35566 13547 11794 7266 5687 23267 1031 9978 1564 29042 14767 5130 32296 3792 9562 24075 7334 19537 6238 23360 23456 20008 Leu 23198 18420 1359 5933 15647 173049 24171 1910 3151 41464 11742 11112 53820 28040 117675 3619 28408 10939 7014 9649 24396 16454 15186 63893 23721 17616 13046 11940 98730 35381 1992 21517 4000 94815 14308 10395 88692 10012 16356 41217 16739 27642 14486 42807 51435 35067 Lys 4583 4498 1335 1289 97533 7426 368 627 13332 533 1563 118410 5593 63917 593 10505 17530 14656 9967 4717 2671 31785 70480 44217 9701 1972 14067 1297 16502 618 3810 1221 23055 21924 7269 28170 2820 102945 23976 306 6518 4062 89487 10229 Met 2580 3096 989 1736 46612 4099 895 5919 1971 5769 12261 5650 17191 687 4020 3338 1589 1690 5269 2947 3345 7984 3986 4451 5807 2772 2522 10594 585 3487 888 12181 5059 2824 11878 2034 2907 8114 2863 12574 2546 5382 8681 7649 Phe 13783 7911 778 3285 11691 139113 10143 1243 1658 42047 9650 7061 23519 16391 144187 2420 22765 8753 4527 4402 13343 8192 5697 26851 19722 11207 10758 10970 25164 17348 888 12142 2002 93550 13394 5687 99503 9214 14262 30884 9242 12431 8137 25328 61581 19932 Pro 8487 6654 1133 5950 13005 1436 9628 6097 4094 32910 16605 49257 655 11797 6014 4087 4651 11098 2454 11558 25121 9512 4158 7512 12196 37115 17425 581 12586 794 36382 11228 3632 31672 1385 7060 26679 11483 8344 7543 18277 29555 13545 Ser 2464 8312 945 3315 5992 75434 4339 1471 3315 25083 935 8216 6241 2077 69013 2332 16029 1011 1467 1587 2870 6253 3844 3597 2976 4876 7113 2624 784 1837 796 9286 2409 41088 2592 2008 43883 6147 2119 6100 603 5033 1903 1953 6981 1539 Thr 15683 8163 988 3702 10451 8476 1445 2189 35189 1873 8650 9542 4599 2813 20251 10281 8632 7756 15496 7403 8286 38396 14874 5766 15003 3489 7534 937 10723 2120 3666 3563 8675 5578 29386 1124 7810 6628 4228 17100 4287 Trp 8826 2514 415 1252 2873 43078 4636 493 615 11103 1080 7022 4219 2053 41084 1256 8468 5916 3171 4608 9210 2728 8306 41259 25125 4379 2829 12284 2778 25343 250 3269 662 19485 12969 2150 27766 3304 4003 15407 9074 4738 4498 28695 42047 13029 Tyr 1345 7912 828 3231 6247 100881 414 1287 1598 35152 260 2645 1939 591 101766 2270 9825 3443 591 228 1819 7602 919 444 1460 1402 2983 211 258 3914 786 10191 2262 69637 2807 3554 76821 8959 11840 30877 283 4226 8718 408 56316 24525 Val 13343 10516 1173 3335 10211 15678 1491 3333 27637 10046 12796 46084 25519 116891 2598 20773 11148 5831 7119 21283 8323 15860 57649 20441 15029 9984 15932 74260 32972 1483 15425 2667 74137 27784 7710 72139 6791 13061 32806 14296 22858 8516 27394 43467 28109 1-Met-His 41.7 10.5 2 25.9 13.9 183 13.3 4.4 7.9 18.6 65.2 24.5 78.3 86.7 79.7 4.2 88.7 63.7 158 24.4 59.6 24 147 51.9 74.2 16.5 80 22.9 69.1 45.5 3.4 37.2 4.5 33.4 54.2 4.4 56.5 6 145 202 5.7 5.9 7.5 35.4 235 15.6 3-Met-His 8.8 3 6.4 26.6 4.1 2.5 15 4 28.1 22.2 24.7 12.2 23.8 26.9 3.3 6.6 3 38.3 10.9 14 2.6 11.2 3.6 12.5 9.4 8.5 11.4 34 10.6 2.5 31.4 30.3 1.8 2.1 9.5 45.6 2.7 5-AVA 3.1 83.8 28.4 3 28.5 37.3 61.8 66438 53.7 144 45.5 14.8 6 6.4 11.7 3.1 5.4 57625 9.6 29.2 96.3 2.7 4.7 6.7 1972 7048 44.6 16.3 18.5 44565 20.4 51.5 8.5 16.5 AABA 61.3 45.7 182 999 3785 489 122 76.5 103 74.2 45.3 251 4447 580 124 284 1863 210 959 424 73.6 456 296 1049 198 822 3028 65.3 536 10802 508 Ac-Orn 225 15.9 42.1 14.9 1235 29.3 904 1100 377 1582 37.5 107 117 32.9 ADMA 125 40.4 16.8 552 150 48.9 51.3 142 577 585 686 159 37 162 427 494 88 190 34.9 325 277 526 89.4 532 72.2 158 415 20.1 52 19.4 83.7 250 71.9 120 35.9 724 572 69.8 668 85.5 189 962 alpha-AAA 47.8 55.5 97.5 45.7 42.4 89.9 668 41.6 41.7 94.2 60.5 66.8 46.3 105 51.9 56.6 60.5 46.2 43.2 47.1 47.7 71.7 Anserine 1.4 0.9 0.5 3.1 0.4 1.2 1.3 1.9 4.5 3.5 0.2 1.4 1.1 9.4 2.7 2.4 1.9 0.8 2.5 2.3 4.2 1.5 1.3 1.1 1.1 0.7 0.6 3.9 0.7 2.3 2.8 1.7 1.3 1 5.9 1.2 BABA 6.6 38.6 21.4 7 11.3 Betaine 610 155 131 1336 271 403 540 99.7 318 147 1163 1322 5081 1233 324 1731 5729 1128 2399 74.3 600 3402 624 517 101 2875 522 4848 1776 802 83.4 1114 1823 1390 129 72 2452 1586 3782 1573 3060 595 3505 251 c4-OH-Pro 16.4 25.2 34.7 18.2 106 15.7 14.8 Carnosine 103 108 98.9 97.6 165 142 374 223 117 67.4 274 179 422 49 111 69 119 245 91.9 336 83.7 79.2 94.7 155 48.6 Cit 1575 570 433 1634 2916 640 2611 420 1848 3899 5403 466 1794 728 5021 559 619 1396 5140 1719 10902 1257 929 1553 1237 2327 1185 1136 1420 1508 3871 6098 1566 550 5505 2865 Creatinine 2120 2216 875 1170 480 519 1603 1253 2051 1243 448 300 1467 555 5747 535 1347 1447 5902 629 1500 2428 12095 1271 1113 2229 1968 890 3997 826 307 4174 Cystine 18.2 12.2 7.9 15.4 6.6 17.2 28.7 14.9 13.8 8.9 29.1 26.8 74 53.4 47.1 8.8 13.5 19.2 7.7 21.1 34 13.6 50.8 94.4 15.6 58.9 14.4 23.1 73.9 32.2 24.4 54.4 26.6 14.2 52.2 17.6 15.8 23.3 35.9 25.6 13.8 21.5 60 12.7 DOPA HArg 5.7 6.8 17.2 5.1 12.8 118 11.5 10.2 6.4 5.3 7.1 6.6 6.1 46.1 6.8 4.8 4.9 196 4.8 42 16.5 HCys 314 1033 1408 269 289 1620 319 1306 932 408 373 270 834 444 492 406 842 554 379 498 328 740 755 276 539 357 319 303 520 1242 288 873 626 Kynurenine 182 233 Met-SO 996 655 73.1 279 354 8489 518 142 164 734 71 377 1213 372 2087 204 1655 71.1 375 200 769 646 303 760 1338 327 753 307 583 313 85.5 526 187 1707 312 81.6 1396 318 576 1207 84.6 567 138 1029 575 281 Nitro-Tyr Orn 1664 3024 1812 209 3590 502 472 4217 2837 3799 3781 5062 1162 678 1887 25293 950 32165 1359 705 1061 324 413 489 4495 190 4543 1116 1425 1548 904 PAG 2.2 6 2.2 11.3 2.1 2.9 2.1 2.3 4.3 2 2.7 2 2.2 3.1 2.6 PheAlaBetaine 3.5 12.9 2.3 8.9 ProBetaine 16.1 48.6 22.6 63.5 57 21.2 27.2 15.3 45 17.2 14.8 35.6 14.4 Sarcosine 806 33.2 136 96.9 44.3 34.7 39.2 31.5 26.8 47.7 996 144 24 51.4 1428 SDMA 100 54.6 18.4 44.4 101 24 26.4 17.2 30.3 72.3 114 163 100 28.6 28.7 153 74.2 191 29.6 95.4 47.6 151 49.5 137 17.8 161 20.8 135 86.2 19.4 36.9 21 49.1 68.6 19.6 38.7 25.8 169 353 17.1 119 20.6 42.7 292 24.4 t4-OH-Pro 288 388 102 809 201 102 113 702 253 726 349 361 355 283 737 96.2 138 355 1983 393 607 519 150 3703 1154 270 231 1280 143 127 618 107 155 915 178 Taurine 405 232 1529 275 2317 1323 288 653 270 341 8558 5040 1752 440 412 2189 875 4543 477 1371 504 5396 564 19515 411 4820 508 935 3802 457 899 1602 1840 249 1046 7869 248 21925 886 7068 8012 TrpBetaine 16.6 3.4 5.2 6.8 3 3.1 3.7 4.4 3.8 3 3.1 4.1 4.5 4.3 3.9 CA 591 5 19.4 14.3 76.4 1141 4834 6 9.4 520 8836 8172 2030 202 8.6 3685 66.8 152 204 36 33.4 9531 139 81811 1050 2673 134 2272 1876 9.8 3.8 13.4 11.2 803 7565 28.2 18.1 897 160 1423 63224 303 2232 7126 21854 CDCA 367 333 104 150 136 106 87.4 DCA 4.7 3 4.9 4.2 9 5.7 3.1 3.3 6.5 63.9 26.5 36 2.8 4.4 4.4 5 39.7 2.6 3 5.3 3.8 4.3 10.3 6.6 67.4 8.7 3.2 25.6 GCA 8275 122 2401 1845 775 22513 778 377 309 264 32.8 195 1442 201 3592 1177 26.8 147 142 5.2 28 4368 18.6 3.8 660 26.5 6.8 55.8 93.6 37.3 4.6 1781 261 20 92.8 1042 2012 41.1 4693 665 213 8571 26.9 73495 442 GCDCA 87.5 32.1 12 315 992 7766 438 9.6 11.6 264 38.3 586 2026 36.1 4980 1.2 33 1.4 7.3 2.1 0.6 955 0.7 0.6 199 2.5 1.1 0.4 22 14.3 3.6 3.7 119 595 6.5 2.4 3734 1363 10.1 217 640 21.2 924 3.2 18467 1334 GDCA 163 64.1 21.8 588 1848 13695 743 15.8 18.1 497 66.9 1095 3509 55.3 8897 1.8 52.2 3.2 11.6 4.9 0.6 0.5 1702 1.3 355 4.6 2 0.5 32.4 23.1 7.8 6.4 207 1099 10.5 4.3 6962 2472 18 391 1121 33.8 1718 6.5 32171 2233 GLCA 1.7 1.9 1.5 1.5 5.9 1.7 8.4 1.8 1.9 10.2 2.5 GLCAS 29.8 981 1989 1706 34.7 45.3 11.2 1975 2324 2131 14.3 1.4 27.2 3.3 272 0.2 1156 0.9 2.1 0.5 0.4 0.3 543 0.6 0.4 4.1 0.5 0.2 0.5 14.1 2174 1042 1939 675 1.4 5.9 51.1 1143 5.9 49.2 19.5 7.1 31.3 0.6 186 1 GUDCA 61.6 22 8.3 197 642 8920 274 6 4.9 186 21.4 352 1299 21.8 5456 0.6 16.4 0.9 4.5 0.9 607 78.4 1.2 0.5 14.7 9.2 2.2 2.3 75.4 422 3.1 1.6 3186 901 7.3 142 426 10.7 623 1.2 33356 779 TCA 31384 1662 13615 13222 7799 47975 3744 2875 1107 1796 344 4701 12975 2135 14338 6819 11877 415 7817 921 2807 13232 409 91.2 9020 810 229 42.2 299 3729 250 102 8357 3859 1571 5209 9862 14410 2360 14460 8064 11628 33942 396 803 TCDCA 20849 939 2273 11354 8192 30766 5100 861 1632 3939 463 11893 13807 1032 21707 5.7 2008 2806 337 677 382 755 14698 260 50.8 9815 437 46.7 13.4 139 2219 541 113 6053 5826 506 939 20242 9923 520 2229 9665 6883 11169 1084 81059 6295 TDCA 20659 1148 2746 11707 9307 30345 5986 1042 2040 4857 537 12904 14660 1273 22815 5.7 2514 3468 419 706 473 880 15102 366 65.8 11173 540 72.2 19 215 2890 647 130 6863 6736 608 1181 21598 10680 622 2887 10992 8264 11997 1299 24925 7246 TLCA 3.8 17.9 5.6 11.1 11 0.5 1.9 9.3 2.9 54.3 16.4 104 1.2 22.2 0.6 0.5 9.3 1.9 30.7 2.7 64.4 7.4 43.5 3.8 3.6 27 7.3 TMCA 2623 3336 810 58.4 465 2.4 24.5 467 6.4 4.8 82.2 137 16.2 beta-Ala 1.2 0.4 1.4 1.4 0.3 0.4 1.3 4.2 41.1 2.3 0.7 0.3 8.2 0.6 3.1 0.8 0.5 6.6 0.9 1.7 1.5 5.2 0.3 1.1 2.5 0.6 0.5 3.5 1.2 0.9 0.9 3.9 1.1 2.9 0.7 1.6 2.7 0.7 Dopamine 12.6 7.6 11.8 15.1 25.8 8.5 11.9 5.5 122 5.6 49.9 17.9 19.4 17.9 23.3 10.5 GABA 8.2 4.4 37.6 246 50.3 5.3 5.2 8.3 8987 157 457 601 10.6 7.5 339 69.4 30.2 15.7 7.2 5.7 67.6 78.7 22.6 1295 339 22.2 4832 905 25 4.8 14.5 19.6 7.7 9.8 54.6 118 41.2 102 10.6 163 108 233 Histamine 3857 2887 4586 5739 4556 1374 386 708 1570 154 PEA 1319 28.2 2052 2414 1096 3002 2979 4.9 331 604 2578 50.7 3095 2884 1795 1841 504 2849 2343 1061 0.3 3172 114 67.3 99.7 2291 715 750 2663 734 0.5 Putrescine 6.1 8.2 14.3 16.5 11.2 8.5 16.1 23.4 7 33.9 37.4 Serotonin 16.3 17.1 19.1 48.6 55.3 18.6 16 12.6 13.4 21.7 18.4 25.8 17.6 16.3 23.2 70.6 Spermidine 77.8 74 100 224 122 1182 86.4 92.7 186 175 94.4 50.9 685 101 175 62.9 381 53.1 88 72.5 Spermine 365 215 96.1 545 1381 1327 1089 317 427 257 142 209 199 424 118 513 226 AconAcid 240 213 139 100 269 187 DiCA(12:0) DiCA(14:0) HipAcid 147 119 108 574 163 308 288 126 Lac 49079 46749 19432 17826 20574 14673 14697 12392 14512 54208 44530 17713 15844 31663 19227 130206 43598 20657 19372 21056 35689 OH-GlutAcid 1046 364 1483 617 506 748 379 469 644 2693 1355 302 396 357 926 409 369 364 416 10198 854 Suc 23985 65659 1533 1150 12278 1067 1018 1873 1373 23206 9441 1793 2723 2351 1381 15962 6031 1759 7657 6856 p-Cresol-SO4 AA 5007 4619 978 1331 9923 14275 20788 1195 8400 2666 48962 16951 18153 28496 7400 2441 21966 54079 17727 33921 7852 4579 29146 18578 2303 46544 11848 25323 9320 8196 4852 6118 2337 2342 9104 17398 5376 2956 17764 16249 21722 21848 18711 34785 6496 6736 DHA 2252 608 264 411 4005 15045 47482 336 2495 1032 106604 28709 31320 39878 3043 48.5 638 13735 74349 17336 83326 6768 982 50086 42370 1241 79744 15847 59192 16508 8983 949 4302 469 1127 11009 25661 3260 1189 33966 22262 82126 24837 33280 110418 9348 16590 EPA 270 3191 4924 141 16268 4156 5753 6418 274 2136 5842 1564 7174 1937 7403 4195 532 18896 1120 7188 1336 1015 141 145 670 3180 120 4400 2433 7945 3153 7125 24441 1352 1430 FA(12:0) 101245 12022 15439 12177 32445 29810 619 7932 23650 28046 16071 19412 19399 2772 11169 1131 3934 40704 982 29159 10273 16091 46022 20344 69056 13415 FA(14:0) 6407873 1088600 1156351 608273 1157449 1615969 38449 1127934 1235873 40729 2153671 2725236 1395297 2508999 1318820 285261 1399599 109958 587497 3663293 137443 4191829 1891187 1715653 3185576 2227695 4753157 1064062 FA(16:0) 486458 905994 741163 708134 613055 748238 224657 403032 374609 552811 645724 1178831 401886 957344 411337 575847 401662 411640 477901 708962 767861 436474 1149139 457909 572736 620271 346348 369652 FA(18:0) 339853 458598 343548 298741 261995 381218 314175 247985 312995 543474 615614 369339 726468 305391 357053 280070 229690 401793 481389 479441 334958 690424 237797 258915 249760 252116 FA(18:1) 39987 24954 12083 7885 24834 1071839 1059306 26291 29525 970559 1637386 1236865 980018 21746 11601 133766 648970 222312 739152 26244 20912 885932 1435218 350195 1161035 412418 682712 1174426 823654 17181 33710 8268 17378 730070 1499574 25027 10362 1223310 1726092 1510553 1276763 1268810 847613 754070 1239117 FA(18:2) 38809 7918 4262 13126 398523 591897 8823 10900 467809 705464 635458 544740 10456 37677 332344 90491 390218 7668 7122 380171 524736 197042 554823 211913 372989 457711 350558 7692 6326 318614 610339 9043 398078 558412 709923 556298 508872 449446 378405 498649 FA(20:1) 35845 26045 52828 FA(20:2) 14218 101334 183384 22963 11992 123904 5170 220187 9205 385974 92194 73621 211339 15486 149854 87871 6788 14085 33126 30465 19572 445871 5890 34740 117792 6939 10166 FA(20:3) 3809 4966 1856 2009 6652 5760 6329 1427 7592 2971 8747 4281 4169 7506 4584 2285 6173 8080 9050 7222 9837 3830 6607 5647 686 15571 6251 6775 2094 4441 3133 3700 1656 2678 4513 11230 4743 1950 6865 7343 12421 8713 10117 6185 3843 4150 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Trigonelline TMAO Ala Arg Asn Asp Cys Gln Glu Gly His Ile Leu Lys Met Phe Pro Ser Thr Trp Tyr Val 1-Met-His 3-Met-His 5-AVA AABA Ac-Orn ADMA alpha-AAA Anserine BABA Betaine c4-OH-Pro Carnosine Cit Creatinine Cystine DOPA HArg HCys Kynurenine Met-SO Nitro-Tyr Orn PAG PheAlaBetaine ProBetaine Sarcosine SDMA t4-OH-Pro Taurine TrpBetaine CA CDCA DCA GCA GCDCA GDCA GLCA GLCAS GUDCA TCA TCDCA TDCA TLCA TMCA beta-Ala Dopamine GABA Histamine PEA Putrescine Serotonin Spermidine Spermine AconAcid DiCA(12:0) DiCA(14:0) HipAcid Lac OH-GlutAcid Suc p-Cresol-SO4 AA DHA EPA FA(12:0) FA(14:0) FA(16:0) FA(18:0) FA(18:1) FA(18:2) FA(20:1) FA(20:2) FA(20:3) METABOLITES_END #END