#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