#METABOLOMICS WORKBENCH wsa224_20200825_024025_mwtab.txt DATATRACK_ID:2152 STUDY_ID:ST001517 ANALYSIS_ID:AN002520 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	November 4, 2020, 9:52 am
#PROJECT
PR:PROJECT_TITLE                 	Identification of distinct metabolic perturbations and associated
PR:PROJECT_TITLE                 	immunomodulatory events during intra-erythrocytic development stage of pediatric
PR:PROJECT_TITLE                 	Plasmodium falciparum malaria
PR:PROJECT_SUMMARY               	The goal of this study was to interrogate biochemical profiles manifested in
PR:PROJECT_SUMMARY               	human serum samples originating from a cohort of West African children,
PR:PROJECT_SUMMARY               	collected before and during P. falciparum malarial infection, with the aim of
PR:PROJECT_SUMMARY               	characterizing metabolic perturbation associated with severity of malarial
PR:PROJECT_SUMMARY               	infection.
PR:INSTITUTE                     	New York University Abu Dhabi
PR:DEPARTMENT                    	Biology Department
PR:LABORATORY                    	Idaghdour Laboratory
PR:LAST_NAME                     	Abdrabou
PR:FIRST_NAME                    	Wael
PR:ADDRESS                       	Saadiyat Island, P.O Box 129188, Abu Dhabi
PR:EMAIL                         	wsa224@nyu.edu
PR:PHONE                         	0562729855
#STUDY
ST:STUDY_TITLE                   	Identification of distinct metabolic perturbations and associated
ST:STUDY_TITLE                   	immunomodulatory events during intra-erythrocytic development stage of pediatric
ST:STUDY_TITLE                   	Plasmodium falciparum malaria (part-III)
ST:STUDY_SUMMARY                 	The goal of this study was to interrogate biochemical profiles manifested in
ST:STUDY_SUMMARY                 	human serum samples originating from a cohort of West African children,
ST:STUDY_SUMMARY                 	collected before and during P. falciparum malarial infection, with the aim of
ST:STUDY_SUMMARY                 	characterizing metabolic migration associated with severity of malarial
ST:STUDY_SUMMARY                 	infection.
ST:INSTITUTE                     	New York University Abu Dhabi
ST:LAST_NAME                     	Abdrabou
ST:FIRST_NAME                    	Wael
ST:ADDRESS                       	Saadiyat Island, P.O Box 129188, Abu Dhabi
ST:EMAIL                         	wsa224@nyu.edu
ST:PHONE                         	0562729855
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	53
ST:NUM_MALES                     	21
ST:NUM_FEMALES                   	32
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	5-12 years
SU:GENDER                        	Male and female
SU:HUMAN_ETHNICITY               	Fulani (Burkina Faso, West Africa)
SU:HUMAN_INCLUSION_CRITERIA      	residency in the Sapone district area in Burkina Faso, age of 5 to 12 years, no
SU:HUMAN_INCLUSION_CRITERIA      	P. falciparum infection at the time of enrollment (as evidenced by malaria rapid
SU:HUMAN_INCLUSION_CRITERIA      	diagnostic test and confirmed later with microscopy and qPCR), no fever
SU:HUMAN_INCLUSION_CRITERIA      	(axillary temperature ≥37.5°C) or history of fever within the preceding 48
SU:HUMAN_INCLUSION_CRITERIA      	hours
SU:HUMAN_EXCLUSION_CRITERIA      	history of immunosuppressive diseases or chronic diseases, signs of concomitant
SU:HUMAN_EXCLUSION_CRITERIA      	febrile illness or active infection, use of anti-malarial treatment within the
SU:HUMAN_EXCLUSION_CRITERIA      	preceding two weeks, use of immunosuppressant or other immune-modifying drugs
SU:HUMAN_EXCLUSION_CRITERIA      	within the preceding six months and receiving blood transfusion within the
SU:HUMAN_EXCLUSION_CRITERIA      	preceding three months
#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           	PAM226	PAM226_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=85; GENDER=Male; Log2 Parasitemia=8.8008999; White Blood Cell Count=7.87; RBC=3.22; Hemoglobin=9.2; Monocytes (%)=20.3
SUBJECT_SAMPLE_FACTORS           	PAM226	PAM226_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=85; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6; RBC=4.91; Hemoglobin=13.7; Monocytes (%)=8.3
SUBJECT_SAMPLE_FACTORS           	PAM229	PAM229_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=82; GENDER=Male; Log2 Parasitemia=12.42547819; White Blood Cell Count=8.89; RBC=4.34; Hemoglobin=11.1; Monocytes (%)=12.9
SUBJECT_SAMPLE_FACTORS           	PAM229	PAM229_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=82; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=7.88; RBC=4.77; Hemoglobin=11.7; Monocytes (%)=9.6
SUBJECT_SAMPLE_FACTORS           	PAM231	PAM231_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=136; GENDER=Female; Log2 Parasitemia=8.011227255; White Blood Cell Count=4.19; RBC=4.67; Hemoglobin=13.1; Monocytes (%)=16.9
SUBJECT_SAMPLE_FACTORS           	PAM231	PAM231_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=136; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=5.57; RBC=5.06; Hemoglobin=14.1; Monocytes (%)=13.3
SUBJECT_SAMPLE_FACTORS           	PAM232	PAM232_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=136; GENDER=Male; Log2 Parasitemia=6.672425342; White Blood Cell Count=6.68; RBC=4.53; Hemoglobin=12.4; Monocytes (%)=14.1
SUBJECT_SAMPLE_FACTORS           	PAM232	PAM232_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=136; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=8.03; RBC=5.12; Hemoglobin=14.3; Monocytes (%)=10
SUBJECT_SAMPLE_FACTORS           	PAM233	PAM233_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=84; GENDER=Female; Log2 Parasitemia=9.761551232; White Blood Cell Count=8.78; RBC=4.05; Hemoglobin=10.4; Monocytes (%)=8.8
SUBJECT_SAMPLE_FACTORS           	PAM233	PAM233_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=84; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=9.18; RBC=4.63; Hemoglobin=12.2; Monocytes (%)=8.8
SUBJECT_SAMPLE_FACTORS           	PAM234	PAM234_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=81; GENDER=Female; Log2 Parasitemia=8.784634846; White Blood Cell Count=7.77; RBC=4.66; Hemoglobin=11.4; Monocytes (%)=5.7
SUBJECT_SAMPLE_FACTORS           	PAM234	PAM234_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=81; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.68; RBC=4.65; Hemoglobin=11.7; Monocytes (%)=6.8
SUBJECT_SAMPLE_FACTORS           	PAM253	PAM253_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=142; GENDER=Male; Log2 Parasitemia=7.383704292; White Blood Cell Count=6.25; RBC=4.6; Hemoglobin=8.6; Monocytes (%)=5.6
SUBJECT_SAMPLE_FACTORS           	PAM253	PAM253_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=142; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.52; RBC=4.82; Hemoglobin=9.2; Monocytes (%)=7.5
SUBJECT_SAMPLE_FACTORS           	PAM256	PAM256_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=88; GENDER=Male; Log2 Parasitemia=6.321928095; White Blood Cell Count=5.72; RBC=4.04; Hemoglobin=10; Monocytes (%)=10.3
SUBJECT_SAMPLE_FACTORS           	PAM256	PAM256_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=88; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=7.04; RBC=4.87; Hemoglobin=12.5; Monocytes (%)=6.3
SUBJECT_SAMPLE_FACTORS           	PAM257	PAM257_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=69; GENDER=Female; Log2 Parasitemia=6.584962501; White Blood Cell Count=10.75; RBC=3.45; Hemoglobin=8.3; Monocytes (%)=8.6
SUBJECT_SAMPLE_FACTORS           	PAM257	PAM257_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=69; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=8.05; RBC=3.95; Hemoglobin=9.8; Monocytes (%)=6.1
SUBJECT_SAMPLE_FACTORS           	PAM260	PAM260_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=78; GENDER=Female; Log2 Parasitemia=13.61090949; White Blood Cell Count=8.13; RBC=4.04; Hemoglobin=9.1; Monocytes (%)=13.8
SUBJECT_SAMPLE_FACTORS           	PAM260	PAM260_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=78; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.82; RBC=4.11; Hemoglobin=9.6; Monocytes (%)=6.3
SUBJECT_SAMPLE_FACTORS           	PAM264	PAM264_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=141; GENDER=Female; Log2 Parasitemia=7.129283017; White Blood Cell Count=7.72; RBC=4.52; Hemoglobin=12.6; Monocytes (%)=6.9
SUBJECT_SAMPLE_FACTORS           	PAM264	PAM264_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=141; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.45; RBC=4.2; Hemoglobin=11.8; Monocytes (%)=8.3
SUBJECT_SAMPLE_FACTORS           	PAM265	PAM265_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=99; GENDER=Male; Log2 Parasitemia=7.960001932; White Blood Cell Count=6.58; RBC=4.88; Hemoglobin=12.1; Monocytes (%)=11.4
SUBJECT_SAMPLE_FACTORS           	PAM265	PAM265_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=99; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.22; RBC=4.89; Hemoglobin=12; Monocytes (%)=10.8
SUBJECT_SAMPLE_FACTORS           	PAM266	PAM266_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=93; GENDER=Female; Log2 Parasitemia=8.77478706; White Blood Cell Count=11.9; RBC=3.89; Hemoglobin=10; Monocytes (%)=13.7
SUBJECT_SAMPLE_FACTORS           	PAM266	PAM266_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=93; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=9.17; RBC=4.6; Hemoglobin=12; Monocytes (%)=7.2
SUBJECT_SAMPLE_FACTORS           	PAM267	PAM267_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Female; Log2 Parasitemia=6.321928095; White Blood Cell Count=8.63; RBC=4.5; Hemoglobin=10.9; Monocytes (%)=8.1
SUBJECT_SAMPLE_FACTORS           	PAM267	PAM267_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=8.67; RBC=5.29; Hemoglobin=13.01; Monocytes (%)=9.3
SUBJECT_SAMPLE_FACTORS           	PAM268	PAM268_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=115; GENDER=Female; Log2 Parasitemia=7.845490051; White Blood Cell Count=8.24; RBC=4.62; Hemoglobin=11.7; Monocytes (%)=8.1
SUBJECT_SAMPLE_FACTORS           	PAM268	PAM268_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=115; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.75; RBC=4.61; Hemoglobin=12.2; Monocytes (%)=6.6
SUBJECT_SAMPLE_FACTORS           	PAM273	PAM273_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=104; GENDER=Female; Log2 Parasitemia=9.46760555; White Blood Cell Count=8.96; RBC=4.15; Hemoglobin=11.4; Monocytes (%)=10.2
SUBJECT_SAMPLE_FACTORS           	PAM273	PAM273_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=104; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=9.17; RBC=4.35; Hemoglobin=11.9; Monocytes (%)=7.3
SUBJECT_SAMPLE_FACTORS           	PAM274	PAM274_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=141; GENDER=Female; Log2 Parasitemia=8.721099189; White Blood Cell Count=7.04; RBC=4.66; Hemoglobin=9.4; Monocytes (%)=11.1
SUBJECT_SAMPLE_FACTORS           	PAM274	PAM274_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=141; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.77; RBC=4.88; Hemoglobin=10.6; Monocytes (%)=12.5
SUBJECT_SAMPLE_FACTORS           	PAM275	PAM275_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=69; GENDER=Male; Log2 Parasitemia=9.627533884; White Blood Cell Count=6.8; RBC=3.99; Hemoglobin=10.7; Monocytes (%)=10.1
SUBJECT_SAMPLE_FACTORS           	PAM275	PAM275_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=69; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=7.39; RBC=3.83; Hemoglobin=10.3; Monocytes (%)=8.8
SUBJECT_SAMPLE_FACTORS           	PAM276	PAM276_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=71; GENDER=Male; Log2 Parasitemia=10.40620501; White Blood Cell Count=7.28; RBC=4.27; Hemoglobin=10.6; Monocytes (%)=6.3
SUBJECT_SAMPLE_FACTORS           	PAM276	PAM276_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=71; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=7.53; RBC=4.63; Hemoglobin=11.6; Monocytes (%)=6.2
SUBJECT_SAMPLE_FACTORS           	PAM277	PAM277_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=131; GENDER=Female; Log2 Parasitemia=11.23242093; White Blood Cell Count=5.37; RBC=4.42; Hemoglobin=10.8; Monocytes (%)=13.4
SUBJECT_SAMPLE_FACTORS           	PAM277	PAM277_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=131; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.31; RBC=4.79; Hemoglobin=12.1; Monocytes (%)=6.4
SUBJECT_SAMPLE_FACTORS           	PAM278	PAM278_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=125; GENDER=Male; Log2 Parasitemia=8.607330314; White Blood Cell Count=5.6; RBC=4.38; Hemoglobin=11.7; Monocytes (%)=10
SUBJECT_SAMPLE_FACTORS           	PAM278	PAM278_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=125; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=5.75; RBC=4.46; Hemoglobin=12.1; Monocytes (%)=11.3
SUBJECT_SAMPLE_FACTORS           	PAM280	PAM280_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=70; GENDER=Female; Log2 Parasitemia=8.945443836; White Blood Cell Count=7.95; RBC=4.28; Hemoglobin=12; Monocytes (%)=12.3
SUBJECT_SAMPLE_FACTORS           	PAM280	PAM280_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=70; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.11; RBC=4.47; Hemoglobin=12.6; Monocytes (%)=9.1
SUBJECT_SAMPLE_FACTORS           	PAM284	PAM284_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=82; GENDER=Male; Log2 Parasitemia=6.285402219; White Blood Cell Count=9.19; RBC=3.82; Hemoglobin=10.2; Monocytes (%)=16
SUBJECT_SAMPLE_FACTORS           	PAM284	PAM284_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=82; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=9.31; RBC=4.9; Hemoglobin=12.2; Monocytes (%)=9.8
SUBJECT_SAMPLE_FACTORS           	PAM293	PAM293_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=131; GENDER=Female; Log2 Parasitemia=7.741466986; White Blood Cell Count=4.62; RBC=3.86; Hemoglobin=10.7; Monocytes (%)=13.7
SUBJECT_SAMPLE_FACTORS           	PAM293	PAM293_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=131; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.45; RBC=4.13; Hemoglobin=11.4; Monocytes (%)=9.4
SUBJECT_SAMPLE_FACTORS           	PAM296	PAM296_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=118; GENDER=Male; Log2 Parasitemia=8.781359714; White Blood Cell Count=6.23; RBC=3.77; Hemoglobin=10.2; Monocytes (%)=16.2
SUBJECT_SAMPLE_FACTORS           	PAM296	PAM296_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=118; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=9.15; RBC=4.02; Hemoglobin=10.6; Monocytes (%)=7.8
SUBJECT_SAMPLE_FACTORS           	PAM302	PAM302_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=97; GENDER=Male; Log2 Parasitemia=8.62935662; White Blood Cell Count=5.45; RBC=3.82; Hemoglobin=9.5; Monocytes (%)=14.3
SUBJECT_SAMPLE_FACTORS           	PAM302	PAM302_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=97; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=7.91; RBC=4.19; Hemoglobin=10.7; Monocytes (%)=6.4
SUBJECT_SAMPLE_FACTORS           	PAM309	PAM309_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=8.64385619; White Blood Cell Count=4.85; RBC=3.64; Hemoglobin=10.4; Monocytes (%)=7.8
SUBJECT_SAMPLE_FACTORS           	PAM309	PAM309_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.52; RBC=4.39; Hemoglobin=10.7; Monocytes (%)=8.1
SUBJECT_SAMPLE_FACTORS           	PAM310	PAM310_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=92; GENDER=Female; Log2 Parasitemia=7.531381461; White Blood Cell Count=8.35; RBC=4.37; Hemoglobin=10.8; Monocytes (%)=8.5
SUBJECT_SAMPLE_FACTORS           	PAM310	PAM310_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=92; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=5.04; RBC=3.68; Hemoglobin=10.2; Monocytes (%)=8.3
SUBJECT_SAMPLE_FACTORS           	PAM332	PAM332_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=114; GENDER=Male; Log2 Parasitemia=9.084808388; White Blood Cell Count=9.38; RBC=4.3; Hemoglobin=7.5; Monocytes (%)=15.5
SUBJECT_SAMPLE_FACTORS           	PAM332	PAM332_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=114; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=10.92; RBC=4.79; Hemoglobin=8.2; Monocytes (%)=8.4
SUBJECT_SAMPLE_FACTORS           	PAM334	PAM334_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=77; GENDER=Female; Log2 Parasitemia=8.64385619; White Blood Cell Count=5.73; RBC=4.29; Hemoglobin=11.2; Monocytes (%)=4.5
SUBJECT_SAMPLE_FACTORS           	PAM334	PAM334_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=77; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=9.09; RBC=3.78; Hemoglobin=10.2; Monocytes (%)=5.5
SUBJECT_SAMPLE_FACTORS           	PAM335	PAM335_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=149; GENDER=Male; Log2 Parasitemia=8.651051691; White Blood Cell Count=5.55; RBC=4.02; Hemoglobin=11; Monocytes (%)=11.9
SUBJECT_SAMPLE_FACTORS           	PAM335	PAM335_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=149; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.51; RBC=3.93; Hemoglobin=10.8; Monocytes (%)=8.3
SUBJECT_SAMPLE_FACTORS           	PAM336	PAM336_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=72; GENDER=Female; Log2 Parasitemia=12.659327; White Blood Cell Count=9.92; RBC=4.27; Hemoglobin=9.4; Monocytes (%)=13.7
SUBJECT_SAMPLE_FACTORS           	PAM336	PAM336_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=72; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=8.48; RBC=4.74; Hemoglobin=10.7; Monocytes (%)=5.9
SUBJECT_SAMPLE_FACTORS           	PAM337	PAM337_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=113; GENDER=Female; Log2 Parasitemia=9.016808288; White Blood Cell Count=8.59; RBC=4.82; Hemoglobin=11.3; Monocytes (%)=11.4
SUBJECT_SAMPLE_FACTORS           	PAM337	PAM337_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=113; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=8.23; RBC=4.74; Hemoglobin=11.2; Monocytes (%)=8.9
SUBJECT_SAMPLE_FACTORS           	PAM338	PAM338_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=112; GENDER=Female; Log2 Parasitemia=7; White Blood Cell Count=5.95; RBC=4.45; Hemoglobin=10.7; Monocytes (%)=17.5
SUBJECT_SAMPLE_FACTORS           	PAM338	PAM338_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=112; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=5.12; RBC=4.6; Hemoglobin=11.1; Monocytes (%)=10
SUBJECT_SAMPLE_FACTORS           	PAM339	PAM339_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=66; GENDER=Female; Log2 Parasitemia=14.99881077; White Blood Cell Count=6.89; RBC=4.39; Hemoglobin=10.9; Monocytes (%)=5.7
SUBJECT_SAMPLE_FACTORS           	PAM339	PAM339_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=66; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.46; RBC=4.35; Hemoglobin=10.9; Monocytes (%)=5.6
SUBJECT_SAMPLE_FACTORS           	PAM340	PAM340_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Male; Log2 Parasitemia=13.05409552; White Blood Cell Count=5.88; RBC=3.93; Hemoglobin=9.6; Monocytes (%)=18
SUBJECT_SAMPLE_FACTORS           	PAM340	PAM340_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.39; RBC=4; Hemoglobin=9.8; Monocytes (%)=9.1
SUBJECT_SAMPLE_FACTORS           	PAM342	PAM342_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Male; Log2 Parasitemia=10.18982456; White Blood Cell Count=8.51; RBC=4.59; Hemoglobin=10.9; Monocytes (%)=15
SUBJECT_SAMPLE_FACTORS           	PAM342	PAM342_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=100; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.55; RBC=5.02; Hemoglobin=11.8; Monocytes (%)=18.2
SUBJECT_SAMPLE_FACTORS           	PAM343	PAM343_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=88; GENDER=Male; Log2 Parasitemia=12.66111003; White Blood Cell Count=7.67; RBC=4.36; Hemoglobin=9.2; Monocytes (%)=13.7
SUBJECT_SAMPLE_FACTORS           	PAM343	PAM343_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=88; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=8.28; RBC=4.72; Hemoglobin=10; Monocytes (%)=9.5
SUBJECT_SAMPLE_FACTORS           	PAM344	PAM344_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=90; GENDER=Male; Log2 Parasitemia=13.18472041; White Blood Cell Count=7.41; RBC=3.6; Hemoglobin=10.1; Monocytes (%)=17.3
SUBJECT_SAMPLE_FACTORS           	PAM344	PAM344_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=90; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.65; RBC=4.05; Hemoglobin=11.1; Monocytes (%)=12
SUBJECT_SAMPLE_FACTORS           	PAM345	PAM345_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Male; Log2 Parasitemia=8.438791853; White Blood Cell Count=8.71; RBC=4.22; Hemoglobin=10.5; Monocytes (%)=12.5
SUBJECT_SAMPLE_FACTORS           	PAM345	PAM345_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=8; RBC=4; Hemoglobin=10.4; Monocytes (%)=14.3
SUBJECT_SAMPLE_FACTORS           	PAM346	PAM346_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=10.92407019; White Blood Cell Count=6.47; RBC=4.17; Hemoglobin=12.7; Monocytes (%)=19.3
SUBJECT_SAMPLE_FACTORS           	PAM346	PAM346_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=5.44; RBC=3.59; Hemoglobin=11; Monocytes (%)=10.5
SUBJECT_SAMPLE_FACTORS           	PAM352	PAM352_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=7.409390936; White Blood Cell Count=5.72; RBC=3.94; Hemoglobin=10.8; Monocytes (%)=15.9
SUBJECT_SAMPLE_FACTORS           	PAM352	PAM352_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=4.9; RBC=4.17; Hemoglobin=11.4; Monocytes (%)=14.7
SUBJECT_SAMPLE_FACTORS           	PAM355	PAM355_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=64; GENDER=Female; Log2 Parasitemia=13.26664016; White Blood Cell Count=7.73; RBC=4.06; Hemoglobin=11.3; Monocytes (%)=9.4
SUBJECT_SAMPLE_FACTORS           	PAM355	PAM355_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=64; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.38; RBC=4.41; Hemoglobin=12.4; Monocytes (%)=7.7
SUBJECT_SAMPLE_FACTORS           	PAM356	PAM356_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=8.321928095; White Blood Cell Count=6.09; RBC=4.29; Hemoglobin=11.9; Monocytes (%)=14.4
SUBJECT_SAMPLE_FACTORS           	PAM356	PAM356_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=8.05; RBC=4.19; Hemoglobin=11.8; Monocytes (%)=9.7
SUBJECT_SAMPLE_FACTORS           	PAM357	PAM357_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=6.906890596; White Blood Cell Count=4.52; RBC=3.72; Hemoglobin=10.5; Monocytes (%)=14.4
SUBJECT_SAMPLE_FACTORS           	PAM357	PAM357_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=4.31; RBC=3.58; Hemoglobin=10.2; Monocytes (%)=13.9
SUBJECT_SAMPLE_FACTORS           	PAM358	PAM358_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=9.816983623; White Blood Cell Count=5.39; RBC=3.66; Hemoglobin=10.7; Monocytes (%)=9.1
SUBJECT_SAMPLE_FACTORS           	PAM358	PAM358_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=150; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=4.17; RBC=3.96; Hemoglobin=11.5; Monocytes (%)=9.8
SUBJECT_SAMPLE_FACTORS           	PAM360	PAM360_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Male; Log2 Parasitemia=8.668884984; White Blood Cell Count=7.06; RBC=3.64; Hemoglobin=9.1; Monocytes (%)=14.3
SUBJECT_SAMPLE_FACTORS           	PAM360	PAM360_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=9.11; RBC=3.92; Hemoglobin=10.6; Monocytes (%)=8.9
SUBJECT_SAMPLE_FACTORS           	PAM362	PAM362_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=89; GENDER=Male; Log2 Parasitemia=6.169925001; White Blood Cell Count=7.75; RBC=4.86; Hemoglobin=12.6; Monocytes (%)=10.5
SUBJECT_SAMPLE_FACTORS           	PAM362	PAM362_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=89; GENDER=Male; Log2 Parasitemia=-; White Blood Cell Count=6.36; RBC=4.31; Hemoglobin=11.6; Monocytes (%)=10.1
SUBJECT_SAMPLE_FACTORS           	PAM363	PAM363_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=101; GENDER=Female; Log2 Parasitemia=13.25989035; White Blood Cell Count=5.39; RBC=3.44; Hemoglobin=9.7; Monocytes (%)=16.5
SUBJECT_SAMPLE_FACTORS           	PAM363	PAM363_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=101; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.08; RBC=4.37; Hemoglobin=12.4; Monocytes (%)=5.6
SUBJECT_SAMPLE_FACTORS           	PAM364	PAM364_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=101; GENDER=Female; Log2 Parasitemia=7.918863237; White Blood Cell Count=6.9; RBC=4.18; Hemoglobin=11.1; Monocytes (%)=11.7
SUBJECT_SAMPLE_FACTORS           	PAM364	PAM364_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=101; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.69; RBC=4.05; Hemoglobin=11.2; Monocytes (%)=12.7
SUBJECT_SAMPLE_FACTORS           	PAM365	PAM365_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=8.64385619; White Blood Cell Count=6.87; RBC=3.86; Hemoglobin=9.6; Monocytes (%)=18.3
SUBJECT_SAMPLE_FACTORS           	PAM365	PAM365_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=126; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=7.46; RBC=4.24; Hemoglobin=10.7; Monocytes (%)=10.5
SUBJECT_SAMPLE_FACTORS           	PAM368	PAM368_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Female; Log2 Parasitemia=10.81458247; White Blood Cell Count=9.91; RBC=3.49; Hemoglobin=10; Monocytes (%)=11.2
SUBJECT_SAMPLE_FACTORS           	PAM368	PAM368_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=65; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.49; RBC=4.02; Hemoglobin=11.3; Monocytes (%)=10.5
SUBJECT_SAMPLE_FACTORS           	PAM369	PAM369_Inf	Infection:Infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=75; GENDER=Female; Log2 Parasitemia=9.554588852; White Blood Cell Count=5.6; RBC=4.21; Hemoglobin=11.2; Monocytes (%)=7.7
SUBJECT_SAMPLE_FACTORS           	PAM369	PAM369_NonInf	Infection:Non-infected	Matched (Yes/No)=Yes; ETHNICITY=Fulani; Age (Months)=75; GENDER=Female; Log2 Parasitemia=-; White Blood Cell Count=6.96; RBC=4.17; Hemoglobin=11.4; Monocytes (%)=9.2
#COLLECTION
CO:COLLECTION_SUMMARY            	Peripheral blood samples were collected in Serum Separator Tubes (SST). Serum
CO:COLLECTION_SUMMARY            	samples were isolated on site in Burkina Faso by centrifuging blood samples in
CO:COLLECTION_SUMMARY            	SST tubes for 30 minutes at 1500 RCF. Separated serum aliquots of 0.5 ml were
CO:COLLECTION_SUMMARY            	transferred to cryovials and stored at -80°C.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Serum Separator Tubes (SST)
CO:STORAGE_VIALS                 	cryovials
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was done to any of the samples prior to profiling
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Low pH polar
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Proprietary analytical software for integration and peak picking
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	raw area counts
MS_METABOLITE_DATA_START
Samples	PAM229_NonInf	PAM231_NonInf	PAM232_NonInf	PAM233_NonInf	PAM234_NonInf	PAM253_NonInf	PAM256_NonInf	PAM257_NonInf	PAM260_NonInf	PAM265_NonInf	PAM266_NonInf	PAM267_NonInf	PAM268_NonInf	PAM273_NonInf	PAM274_NonInf	PAM275_NonInf	PAM276_NonInf	PAM277_NonInf	PAM278_NonInf	PAM284_NonInf	PAM293_NonInf	PAM296_NonInf	PAM302_NonInf	PAM309_NonInf	PAM310_NonInf	PAM332_NonInf	PAM334_NonInf	PAM335_NonInf	PAM336_NonInf	PAM337_NonInf	PAM338_NonInf	PAM340_NonInf	PAM342_NonInf	PAM343_NonInf	PAM344_NonInf	PAM346_NonInf	PAM352_NonInf	PAM355_NonInf	PAM356_NonInf	PAM357_NonInf	PAM358_NonInf	PAM360_NonInf	PAM362_NonInf	PAM363_NonInf	PAM364_NonInf	PAM365_NonInf	PAM369_NonInf	PAM226_NonInf	PAM264_NonInf	PAM280_NonInf	PAM339_NonInf	PAM345_NonInf	PAM368_NonInf	PAM229_Inf	PAM231_Inf	PAM232_Inf	PAM233_Inf	PAM234_Inf	PAM253_Inf	PAM256_Inf	PAM257_Inf	PAM260_Inf	PAM265_Inf	PAM266_Inf	PAM267_Inf	PAM268_Inf	PAM273_Inf	PAM274_Inf	PAM275_Inf	PAM276_Inf	PAM277_Inf	PAM278_Inf	PAM284_Inf	PAM293_Inf	PAM296_Inf	PAM302_Inf	PAM309_Inf	PAM310_Inf	PAM332_Inf	PAM334_Inf	PAM335_Inf	PAM336_Inf	PAM337_Inf	PAM338_Inf	PAM340_Inf	PAM342_Inf	PAM343_Inf	PAM344_Inf	PAM346_Inf	PAM352_Inf	PAM355_Inf	PAM356_Inf	PAM357_Inf	PAM358_Inf	PAM360_Inf	PAM362_Inf	PAM363_Inf	PAM364_Inf	PAM365_Inf	PAM369_Inf	PAM226_Inf	PAM264_Inf	PAM280_Inf	PAM339_Inf	PAM345_Inf	PAM368_Inf
Factors	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Non-infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected	Infection:Infected
N-acetylalanine	19090092	16543205	20014568	16469200	20216274	21262844	19188842	22539342	26545216	19835134	23535104	21857050	21227376	16770900	20298408	18268142	17409764	17546412	17539424	19472888	21311004	17986408	19012330	19318684	18024774	16839516	19153556	20163278	16230003	15651768	18621278	18043656	15500356	15433491	15713710	16352838	20795218	19990320	22012376	19201256	17541478	17831476	20546054	20359212	17935588	22365890	16828512	16000857	18443706	17481538	14089365	20007756	23251800	20829980	16934176	19310942	20225504	20674662	17869000	20410586	24579310	23954778	19499970	21665186	21951118	17483240	18829754	20138516	18871674	17155920	16313233	18953466	21622446	22380620	16909734	20295114	18614540	20239294	20750920	17429004	17178960	27254756	15742572	16845694	17973418	17640490	17888716	18977524	18228714	21301296	21360298	22519768	19547248	19843098	19130454	21250378	19052872	22215804	25017146	17621040	19487294	20006112	19098854	15953971	22565572	21935684
alpha-ketoglutaramate*	6416048	3938984	5855843	5337953	6019078	6101048	5844098	4149373	5596802	6725504	6241610	4562279	5701824	5072732	6024957	4649341	5004570	5532326	5717533	4107836	5447220	4739589	4214478	3625731	4139845	4575028	5647957	5596818	4234592	4898124	4868339	4950037	4694947	4267410	4375006	4050374	4528263	5885688	7586544	5640241	5919872	4606649	4283072	5609443	4091244	6344795	4676161	4267911	5535042	4597827	4567206	4687218	5646004	5023149	4261240	5175413	5031964	8351553	4199165	4700604	3819233	4572369	4057878	4875899	4228057	4673303	4849419	4309328	4753521	4603347	4486738	4429030	4753443	4821756	5104350	4681818	5217987	4347779	4894709	5120273	4296038	6454377	4050973	4513869	3863241	7842943	4207764	3710910	4483730	6374263	5386334	6607575	6843933	4127306	4057196	4391484	5810167	5171721	6265579	4384821	5513071	4343552	6378120	3879523	4541946	5959444
2-hydroxybutyrate/2-hydroxyisobutyrate	73554848	26873032	59251600	32712666	60147868	112791320	78376328	56895228	46664828	63363408	78202168	86804088	69469520	57809264	34526880	45407296	59506520	87673976	50668792	101073664	94846264	50506604	68749992	63716372	48774292	36397228	32313088	34861540	32408550	45196124	31075010	33153628	38358264	44368128	37259096	37338584	28760492	60586804	27932538	20452218	36101660	50846424	49902612	39748984	66651172	65375328	53046448	56123308	45917136	69329448	43240920	35594444	62479744	94902800	75572544	57655592	64499296	63066272	162061072	70698184	39115356	61316660	86836512	49601368	41796360	106002344	37013076	50160604	51870940	48184968	46358384	47514708	64014836	57408632	27413472	67682776	52902304	46863856	47844360	72034024	137387568	43224916	33368936	25848188	20292666	39290776	33299132	68051864	67619936	25557146	73716672	33841788	27147666	81907888	59839544	61263632	20839616	38277272	33159884	43078028	49056684	93458248	33126544	50740848	66997340	42465108
N-acetylserine	20176490	15570642	21168928	17629638	21489120	24146532	21011072	24552676	28665656	18684008	26737828	26168004	19544092	18720686	21282812	21050744	18479588	17175632	16934382	20051758	22323754	23935816	18400488	26319240	22496012	17269908	24097512	19521042	16149434	17011990	20181150	22846706	17226812	19362906	16121511	15301649	20461852	20801686	26050430	21006442	18911966	25420244	22214554	18988640	23987538	27734804	19499780	15645661	18464558	19207350	16935660	22902474	26220972	23725480	14930093	21753526	23705664	23360214	20351916	22066022	30598560	28017704	19112822	25869380	27269832	16862754	21715364	22030796	20523792	19248882	17000692	25631212	22917306	25287762	21922836	21593002	20422188	17042828	26834896	21422294	16753066	28546988	16647513	17520964	21037850	19253932	22234224	19686896	18330312	21082764	28493128	25096338	20287378	27429822	21247238	23829480	22989758	26045666	31317324	19576312	19805016	21695700	22904812	18193414	26206216	25975030
hydantoin-5-propionate	430857	118486	374666	180536	264520	321325	450019	589023	566772	362897	1419311	1028653	1517233	329560	440885	265859	213966	507369	326081	240206	477620	711115	536841	140003	325079	438968	59647	219867	171935		324093	400365	429498	203520	255319	446957	550373	810380	800761	235530	298007	290158	448582	312781	361301	565474	315539	367701	512755	592013	71751	305980	937509	1079883	1045447	1951077	455128	653155	115284	470668	318049	626943	202229	419609	422480	915489	643704	698251	400186	363861	430407	204645	356232	340861	469355	367701	363637	129739	766173	220781	447420	1138002	44227	272647	281099	100066	155791	376908	1688540	854852	1122734	810325	1040547	837272	210622	1633353	445275	316528	2503064	340145	667829	383288	714427	126252	472093	718265
3-hydroxyisobutyrate	6903419	5867362	6543705	6838239	5719544	16887954	8461524	10954530	8939983	10193157	15876088	8994234	21456278	7921173	9823098	11766112	9716751	13147118	8269495	12138621	21983828	7862067	8865202	15247220	10427688	7585417	5657783	9318757	4136903	7309653	6465493	4778786	6827633	8107206	8286328	6844308	6787489	16692450	10552530	4130841	5990872	13983607	5524624	6845864	6330284	22875532	8166283	7340384	8767218	5804602	4328123	11228386	30717158	14672332	11383095	9793033	7951321	6932423	7205522	10889045	8859707	14993631	11153992	14510966	10299580	11470635	7234229	12479802	13804612	9977014	6556208	7493018	12185644	5239581	5507089	16067795	5435252	5625110	9544763	10677781	12149903	11308762	6944366	4529083	4076890	6959034	8456124	12569105	18332978	7313897	13427187	11847441	7676913	7802254	11953878	14845986	5521540	6156284	9315923	8782322	10004185	12016938	7919812	12054375	11689262	12072160
3-methylglutaconate	959827	1779160	950107	696184	1209821	1181982	835002	953084	645467	792520	3082081	823224	840052	1195458	1846052	1226202	853159	1930998	3073983	844873	2598271	1113191	2113853	882456	772892	1181701	1247008	1635102	1549296	2480927	1494924	1096003	2620208	1390678	1614763	1088954	985201	1640342	3215189	985798	1300827	1008844	717613	1049576	632661	1193854	840087	514896	1502401	957486	713291	4008116	876482	1235988	1557516	1013015	943180	1264718	790613	674376	823130	958236	765178	1041641	693032	996277	1621627	1818542	1317383	1013978	2047289	2954096	1057625	3658367	1114866	3316911	711293	986608	985528	1299763	1226172	1062866	2549557	940276	856602	2774885	1456485	1602887	1465429	947495	1283887	3187267	1434662	1228221	930702	1428038	816341	813218	1198791	677436	997357	1492085	2197716	771504	3882709	1301761
alpha-hydroxyisovalerate	42491932	54763020	51725948	75334048	46020332	26853848	47750984	64282056	63657776	67551696	82977744	128160752	67198112	54297484	34494448	55135168	52935564	68368712	26617728	89724904	49250252	49308172	48934792	38973248	25872372	31595998	60973392	48177760	57582908	62300464	53277236	42406408	26903654	54444204	43047984	49341900	46194476	30544222	89977544	61517516	27384064	79016344	57057412	128505568	102016632	104552280	47647648	59159784	67903600	41252676	65218232	43698096	126789776	62897492	59472556	40529504	72246952	39045972	34670236	51418552	63256880	59257580	61017316	47099244	134650160	65257948	52313044	36755504	53590232	50627348	51320668	56069972	87095688	40226208	59392252	72290704	49511892	39116368	32698714	111334120	60259076	228803312	68077344	52306012	55833412	48452200	55645264	53014484	101538168	61779768	37341208	102382624	52854536	43230532	143821376	60762892	122809440	106716520	83837568	49100632	50367476	60784952	56022612	72694712	85221664	156185840
ethylmalonate	13920784	6492562	9613192	18772546	10688112	12834886	10631240	12085053	8592442	8935675	11698058	7527723	13265297	7536570	14912704	6928945	7860150	6502266	8027862	7274431	11030284	5294386	6007585	9043134	6864120	5234005	7016702	9390811	6012336	6271572	8748020	6957524	6936804	7162268	6590617	7656393	11881370	8282263	10707003	6695676	42793180	21484428	7803648	5319255	10136404	13090093	6663424	6907118	9494536	14422669	10843596	8391825	15158082	12766068	7172226	6660272	9334895	9483900	14585469	11593668	10364631	7618021	7551641	9108434	8133610	9158519	7502302	11158669	7052093	7401189	3588933	10740552	7490380	8666810	5529218	3893808	7236074	7214062	6112439	11346914	10563859	8178932	5323075	7824443	4783450	5614816	6489602	6067900	8904724	10371441	8653001	9517411	12850712	26960554	6289565	10013163	6412473	9795851	5225707	5035358	5923417	7821455	9318714	11416960	8496803	7807632
methylsuccinate	1410412	1040831	2030832	1040736	1136904	1576123	1157815	1190489	987699	1488490	1514162	1112198	1497516	1043662	1534454	1131216	927352	1120728	998266	991803	955301	1164503	1029501	587178	1035551	1031885	854027	959233	1033167	932585	1193301	877182	930668	744620	841801	1182724	1025602	1044968	1065317	960421	1319895	1029357	1062179	929372	634893	933606	986670	824762	1273699	984816	753507	732082	951151	1281540	1417859	1787655	1176609	1260629	1289446	965091	1116587	895048	1307276	1094361	1049609	1130801	1178164	1132957	1097138	893397	980479	971952	1055296	1034098	999654	862559	1100433	829137	1221027	1146776	903248	1298165	659671	790206	656285	851303	1108055	631493	1177113	1185243	1000373	1236571	956902	1498637	1132862	1089132	858334	1093270	941504	1357696	860087	1079017	1093258	757692	1188985	1148016
3-sulfo-L-alanine	46528	25360	281544	163815	423103	196401	137939	251085	115380	380449	397976	222058	114196	263945	321758	562803	339694	346857		241450	89904	89984		283909	140366	296331	955662	237909	402184	157958	204867	261994	146895	421558	126284	197355	70811	202717	87442		156404	317028	181559	250674	249117	198642	217165	254888	454062	94580	905556	135735	200003	113108	52393	146920	57416	118031	104958	84292	162564	203306	123092	180624	196317	328747	278463	199517	235210	98608	250245	339759	37805	74767	94053	268158	75211	401355	71913	104008	113323	131335	127743	230914	101906	187642	291879	156681	215999	199031	251505	193206	446754	228082	185450	549959	207418	127310	218992	174617	105901	199435	216555	94953	197319	328655
alpha-ketobutyrate	940546		780901	512494	1250476	979746	920587	582828	731504	648943	641600	1297007	887195	221405	301810		738304	1190663	541448	998301	580150		337186	455254				400705					592848	526296				998737				562625		554040	527069	239486		560033	481037		407115		704769	837228	728298		1064084	809288	611731	690680	410947		780209			1248704	470938	486319	619315		550606					262561	736417		539826		807054							548060	765078					776897	839865						378835	486670			669690	461965
2-hydroxyphenylacetate	962662	840364	1059055		1173379	962405	1246337		1093799	1223416	1107297	1307444	1015329	1130915	1874086		1577988	1454823	1097358	1138223	948058	1463682	1031478	1028880	1096314	1100436	1396688	2004128	2363298	756902	1414018	1129253	2712971		912416	1107793	1746830	1511169	1650160	1941588	983556	1116194	985073	996428	1022206	1456430	1365638	1196468	1619405	1074343	609210	1532876	1727272	1164701	1327901	1409453	1428380	1549329	645994	788427	1022152	596097	763986	1264973	1177918	1180320		1391105	1235540	1450696	1429687	1245003	1203031	773361	1491314	2023208	1656540	846995	1926283	1180772	997961	3011546	496357	772853	1235417	978809	1190906	1269199	1724410	2294515	1062755	1155439	1976224	1532722	1246033	926243	1684314	820792	2786845	2341782	2980593	1425882	1181230		1378474	1595630
phenylpyruvate	1350056	708328	866921	931822	1273287	1202035	1048999	872365	1507130	979270	857671	730628	653133	988203	936018	842858	1070024	980750	638205	772458	498840	1102447	1166026	613175	270628	1208971	440526	708349	1009546	684911	772433	540789	1391576	1087988	820272	620681	1157478	1195880	1614288	1296466	604643	1305443	449961	729440	774511	472614	904438	966280	902725	332619	208374	1850256	852654	1639499	1023767	1362282	1057270	1557315	678940	885691	1365345	1109919	869361	611740	847064	972271	1264174	987010	1633182	1823798	1119462	999223	1158490	455444	1065323	3777112	636279	484840	1558539	1308089	700539	1675155	467723	623892	763671	1033384	982210	661726	1897922	882687	913703	1415406	1264125	972225	958262	1312480	1019434	568560	1360947	1217973	1562562	903211	946044	632741	1643698	1910286
gentisate	397278	218499	1190200	264119	834040	827814	1260640	1335789	270634	1115636	1302307	645289	1663960	471941	829002	639881	369739	2633594	1078685	412430	1094902	588250	118364	168535	1411493	656152	2319652	481940	441998	335296	1474297	896276	999541	138094	1635818	1077527	991478	370840	403286	333666	1226855	892845	308505	142693	613892	364975	715410	591677	1049695	747344	380965	1823261	361418	324342	835105	1853097	1053156	351735	187670	118028	318821	457214	175057		898655	858726	1095954	906447	493899	601575	227941	472549	155718	111695	386987		588369		794050	397038	241791	1355396		1008080	873352	551062	389620	408003	932490	1944234	327945	522400	958207	582494	827168	345453	446372	226295	338062	730228	456984	783571	1245081		756693	853261
homocitrulline	350589	286834	356033	51204	342094	39292	138616	223566	451790	388730	1118623	358415	376676	65320	210406	301557	117617	104991	50902	184147	100495	420316	469250	27905	59133	49061			61167	59042	76498	32867	81783			116144	89715	78717	153880	84768	53898		107284	100308	120324	97623	31085	126523	455852	202263	62909	175706	343426	237436	715915	1314326		169622	72589	136818	153584	122518	155835	177668	245207		95120	221522	117718	189157	136358	198341	73760	82803	122673	105684	89655	71320	57623	142402		415162				55755		53170	1493117		132998	326927	49808	375492	108199	310187	224482	157748	318797	258224		149876	80985		417921	346116
erythronate*	155372640	137269888	190785120	155511536	163594416	170079424	184185600	187628608	138386352	174433920	215844128	191060960	184294928	140910976	167474464	150792560	146805696	163863168	154913888	148088192	156216672	160014864	136327424	151225232	178193008	147472592	181290976	168872960	139445600	144068896	164373216	165008304	146020000	139213360	149023760	123405512	155196416	156828928	197260928	160336832	141191664	156711120	171801584	145663920	172956288	194658912	167898736	126378864	190511392	182829392	150860208	165715328	199562704	161934432	124102520	165593104	161638496	171143136	142764272	160226064	179866448	159199072	152028448	189793408	160211808	141720064	153022528	141905728	141693760	138757184	128010336	158273280	141427856	144722944	176809552	179544368	153692768	147144640	152017312	159440816	136253840	191651200	129516448	153109680	147912128	196217360	170089520	154350352	119577912	155245392	176210256	177701568	168024256	146830160	151410864	179731632	142668048	199838656	176936768	171067568	142192496	150016576	160227328	159304704	181791664	197580832
glucuronate	7688499	5526996	8743688	6303980	8020715	10045731	7315784	8716399	9907166	8293420	13178455	8603383	8764897	6445888	7541802	8245978	5840052	7597445	7507580	6261386	8545611	9220671	5225789	5860066	9225674	5184891	8175698	6410053	4953223	7029681	7963208	8902330	6987683	6160643	8471300	6094528	7822122	6364066	6747286	6966717	6243565	5867738	7567494	8810212	10185043	9322721	6096520	5011212	9240078	8162752	9209806	6360725	8117535	8167773	7205791	6675583	8454986	8520021	5694070	6505657	7326545	6974869	8073707	7409654	6222871	6090117	7143850	6094297	8581293	5281395	4427371	6029527	6112905	6472796	9141523	5613433	8741947	5046101	5269618	10360803	6391200	5721073	6661096	7104986	7246132	7534960	8568613	7153172	4677474	8259337	7393535	7686027	7060737	7846748	8651990	7003067	7050799	8607064	6161136	4307008	6457870	8719968	7006594	7402649	9311991	6173465
fructose	43291384	28743758	51267956	37222288	43426436	40281512	66229700	48320876	30955752	63299456	34112232	29674618	42038580	38096008	26742446	41694320	26597830	42228588	31612284	33353664	23273030	36525860	32347700	34210484	33552206	22457656	43228268	47127244	38000228	27592798	24138702	45991140	28326362	36296836	25764780	30891000	33497904	29508132	34264632	37474068	36439700	35836232	37336076	28605508	30445660	38540744	67184504	24719872	35143848	38112548	33994840	18099444	27429700	33083754	37946116	31994614	63642488	59725220	33983844	66208340	36964436	31800994	38176504	31255906	28197336	53745892	43969704	33618256	30832756	25603202	29689806	29135896	41409796	24600922	40078168	31853184	37772016	25127824	48792784	47691900	53519404	46655400	22092368	36998652	23323792	36115148	26089708	36571248	22282422	32003606	35786084	28267830	22024346	41732980	34616884	37268300	43903976	44609364	34166372	38047548	21283284	37319072	45315428	20912558	33471128	47133124
galactonate	2889884	1810918	1430728	1122099	583934	239932	3027694	1615377	1469629	1139682	1392477	2223859	1154839	168530	607390	850906	488847	1011992	901823	830605	455833	1614518	733840	817231	1139383	7184010	1209953	175207	797016	1251104	2540687	4540729	1072760	1785224	290118	972194	1332871	4757765	1233906	2752026	720069		398894	1540308	475742	1482557	2439877	729723	9593027	954299	1820849		944077	9472072	294063	3266128				322570	1172124	4140184	3193860	2463775	885415	2997625	3661162	1785089	6254653	1547891	580267	3875570	3401628	615759	1594625	547930	573914		513154	2723277	929031	712628	1098590	943982	500171	339255	1566333	1173411	1103493	1286096	1422713	2445645	3354264	617797	1663731	19778134	450256	527941	2031966	1842485	914635	4209127	1364939	674771	1794703	642711
mannitol/sorbitol	3642086	2707129	3596149	2752360	2966752	6503662	8053064	3894590	2495883	13601235	6241688	5375920	9000432	2868232	2744355	2247192	2629401	2768091	1953753	2312589	1962967	3688688	5457623	2782955	2427147	2084154	1946772	2264634	34357568	3219994	48214920	31361182	26297372	2715741	2470897	2693084	2701490	2010594	3100569	5083179	2273132	2721683	2600102	10043539	4726335	3944985	3171735	2848626	16128872	2052429	2950601	3903304	3514574	2456114	3574027	5145905	2651787	3467092	2344492	2554160	2136182	3395863	2363626	3592750	2069449	3439844	8224759	1909566	2250872	4836674	3382714	5495368	2049626	2076088	4065715	4676312	4431538	3036959	3173354	47953684	2183445	7445731	2193343	5258964	3636361	4600811	7685329	3052729	7297698	2948621	4274269	2855155	3126905	5386833	3880869	2160153	3888194	2483944	6410135	4842283	2960772	1953223	3349515	2333317	6130236	5324575
mannose	9387431	6748387	9492449	8917607	9337845	11334368	9304096	6798997	8078829	8548900	8490152	7964220	12183715	7183856	7453332	10365018	7745809	14872691	11167065	8054940	10566705	7908002	7631180	15035200	9122922	5062159	6592004	15808919	5433957	8300565	3097990	7305256	5213970	7866868	7113380	8128969	7052588	7817344	6278874	4618363	10018962	5495869	7722245	7618152	7433040	9803237	7742863	8232354	7276165	10623330	7738419	4538093	11783780	10480487	6359161	4286578	11599938	8091099	11944630	13786103	7303307	12087767	11263890	7670595	6250928	10583311	7480291	12277142	11366451	4671073	8394845	7483198	6533654	8965785	8652324	11601272	7086956	10259240	10555790	8987180	13489712	6577221	10066688	7519466	7337297	6930956	8545655	9471342	11454402	5640516	8913612	5162570	5920766	5859342	7290742	7295017	8098778	8410341	5988603	6617408	9127628	10552467	8192916	7885978	4468774	9605513
maltose	1219672	491275	1145074	1203089	803708	3782126	2490402	702682	805644	1479177	1537595	738148	895337	962464	1868184	1398559	1007151	570044	743055	704042	640571	1468820	1528943	721759	537788	2366822	1233610	1044808	695154	1380108	1355876	1676581	1087082	699017	2240504	882697	1227499	1361649	1494760	1310493	1015199	1085386	739828	453030	778164	878266	979063	1104662	1986995	480265	1060918	2931141	1659300	1430146	279747	1369212	2583260	1762603	2736809	1723314	2174964	1450228	1330898	1224579	931070	967681	1520798	2971391	1388618	2217478	876991	1537531	1546726	1122409	1565975	1352452	598591	1133906	3705664	1423881	988265	1348048	997793	1298442	789821	1106472	785155	1447935	832664	1714693	2236750	1677703	1160935	2110195	1217340	1806276	1075803	1287906	1164363	680778	1007071	755160	1766245	1171013	5017819	1297462
glucose	1291210752	1000797568	1201487360	1336264064	1368670464	1253930624	1322465024	954701120	1080819840	1401209856	1229341696	1047306880	1296134400	1217002624	939213184	1089535488	1163953152	1539447424	1097505152	1044614784	983455808	1348097536	1146023040	1249950464	1044599360	1099922176	1051335616	1214009344	1168828032	896391616	787355072	1113401600	998324480	1039890624	994858944	1044878784	1116233088	1142286208	1235297792	1086939136	981689536	1118912768	1121847040	943007424	864387008	991590912	1124810240	1292229504	1187797888	1039722688	1255904128	946204224	1094851072	1117891584	1153850880	992897792	1471203584	1287108736	1112188928	1420984064	952068736	1235228800	1028348480	987687936	1038483776	1314616192	1072523840	953054720	1268252800	1013083200	1253248512	1131928192	1124384384	1023048640	1203124864	1135255936	1298682880	1000687488	1522469632	1201659648	1175440640	1072834880	866758400	1017035712	881169344	1156102656	1030928320	970701120	1254933888	937316480	959838720	1128114816	1043459136	1101634688	1083273472	1244028928	1099217536	988670464	1209706112	1119278208	1128872064	971870848	1305005184	954501696	1098828288	1268773632
glycerate	111724664	93669456	128327896	113142696	117903824	159799344	136507040	127594464	89177056	132509168	172800752	140007520	124687448	120864952	109441536	98296240	107113432	116801016	85528512	108298128	116593032	119799152	129102680	69495088	84786256	79381480	109308600	98779752	54009708	67308728	90266016	82070360	70242072	50956540	82078664	103839160	70002240	88344656	68324704	63059288	91228872	69557688	73540584	69290552	67983056	62280692	91590416	87301752	115632056	118163448	68008832	54983500	67247480	80653736	95480136	130211656	79974200	94147104	129765376	91465096	93441808	70555608	96231792	73628376	91098416	73962328	61683036	59577156	75921256	66445652	59522336	65024528	71046976	88862472	86080368	98550336	110497744	106567072	68859888	87762720	73999912	67449536	70983608	88078968	70010848	66735032	63525112	95648216	76577288	65521560	86127168	78439512	66286368	64854108	54982180	78649576	69441032	91436656	64044732	91678216	61411156	95711712	72325520	85907472	77425072	57945848
lactate	1540129664	1096617856	1306129280	1122590976	867625344	1416907008	1530605824	1518051712	1162870528	1349516288	1362304512	1400381568	1327041792	1486034816	1345042816	1016754368	1249846528	1352270464	857439808	1190463616	1175216384	1480265728	1429374720	1096617728	806787520	1443487360	1041227136	1262402176	1234608256	1069218688	1140592256	844814720	977346048	1106531072	992219776	1088617344	1147735424	1085470976	1287263872	822709056	759091648	1277066752	1254863616	1185292928	960408192	1071843136	1395365760	1557513728	1217709312	827453440	1128995712	1041615936	1143274368	1446308608	992544320	1246698240	1597428736	1431869440	1126869504	1376736128	1862809472	1167494656	1404873728	1241337344	1090095744	1314605568	1525658624	1185868928	1317552896	1553366912	1146835200	1186474240	1373710336	1130333184	1201880448	1516727168	1140624256	1419276288	1331756160	1118071552	1107734656	1196152704	1222004224	1107781888	1116192768	1229222272	1443508096	1150849024	1501515904	1340689152	1554569344	1472178432	1139372672	1355245696	1596257024	1319219072	1133266816	1205518080	1294701440	1240497280	1116495744	1203714304	1203206656	1339009408	1751835264	889547520
pyruvate	41299360	32790558	20207108	23062344	23805194	13094861	26428692	22506142	21631588	26589504	14432793	14613875	22384454	19055404	17001254	10285492	20005546	21720388	13405837	22289766	14089374	21812654	17676098	15694441	7478397	19556860	12528509	17392806	15048069	9934524	13270713	11439613	21782946	23353504	14835691	9310813	12798922	20024374	24924096	9215908	6748675	25305494	6741759	22772718	13425667	8958096	24048526	40404624	21283972	10599104	15023523	22315562	19158110	24412562	18812712	15594202	26742802	22586970	5458989	28764640	26868274	14063915	19914266	11707273	4860038	26745938	14555821	12538796	19690596	27375350	14391034	14212976	16585360	11338142	11959526	25942684	17692584	6527300	32344696	13709957	10400108	18862584	15557353	15003425	15821269	25568060	20092484	13181977	23475234	6030762	15076496	15008398	13092553	22671262	27862138	9561033	17358354	6816419	20995706	16666601	16001313	11602750	15291947	20161970	31474640	12252435
arabinose	896125	815691	792593	1117711	810557	1010218	900315		639774	769722	999860	815035	828954	746904	755883	649714		778136	876999	839491	765305	376369	610787	695908	692884	689660	897641	804575	477775	688406	891209	860078	704933	864544	602390	958555	750729	823671	1219784	754554	817602	761895	833490	771178	574430	1119900	841949	789928	791576	950177	749665	730434	1050196	838893	812836	514759	943183	822277	851759	999811	1138233	235574	771996	786336	792593	755748	880167	536632	1115580	605714		1097366	879434	470462	881041	786440	685152	693777	872666	1076928	826260	869307		652793	681397	324273	863881	667056	784081	753551	834345	1105065	984650		806904	964996	825562	1085954	828044	763515	793610	717904	882867	765427	332557	1140853
arabitol/xylitol	3087281	2604585	3663058	3340188	3177105	2952478	3122318	3373099	2458668	3213970	4395706	3978665	3580698	2748661	3105709	1908195	2459823	2519747	2800881	2940064	3136815	3668495	2289299	2610804	2671202	2270683	2238353	2703593	2070643	2177210	3241799	3132126	2911644	2213903	2363513	3208975	3371212	2848491	3957606	3710908	2567949	2989082	2790573	4098605	2573006	4131919	2973065	2452188	4180341	2928973	1785446	2507168	2921930	5266122	2334808	3270087	2578982	2570538	1838568	2105526	2594984	2299878	2739285	2933462	2911115	5655518	3173039	2353830	2672331	2379184	2101812	3873776	2989012	2852804	3114996	2420337	3468457	2202664	2392769	2577171	1947985	4496610	2044532	2517198	2560489	2983059	2688617	2723377	3172174	3108040	3687503	3329146	4629690	3082576	2274533	3786889	2712006	3790325	4818954	2798979	3317906	3733208	4433366	1972012	3181766	4499859
arabonate/xylonate	11777525	8213750	12897713	14523803	12524318	10881016	16940412	15939613	7438752	9956533	15654739	16072708	13426139	10416739	8413259	9692007	6866935	10371385	13790229	12841614	13531584	18771116	6930664	8935223	18689256	6789982	17604066	7372996	5982316	7169711	14662571	17215880	10890093	6965951	13082815	14045814	15488569	14815457	18843600	11990348	12778546	8862464	14144314	12833194	9734741	20136554	17137414	8303426	14935580	11892791	7648603	10337228	12912213	10952393	7770297	14296012	13882492	13222068	7840121	11906037	12553278	9303021	8109041	12200726	13307476	10072593	11642672	6549562	8885385	5649843	7940286	12709988	11156656	14978481	16371251	8760626	10643682	7595416	9433745	10990384	6400253	14781830	6426829	11105029	12557664	11501772	13594433	16770671	11567876	12408158	14761051	14553177	15347678	12033536	7287525	15692834	11186033	26475784	15256060	14798852	14547197	10359844	14256818	9342430	13419930	18073080
ribitol	554529	513639	575644	563582	520199	658275	558061	569755	542653	589341	516126	505351	678975	465232	526677	317958	501108	500651	497089	439435	512369	646149	524901	466183	426510	374788	432808	491435	429923	437518	469238	470871	574526	451170	329092	454751	476022	561943	648470	433198	450489	636709	403325	483872	422757	597931	419035	496133	562761	477172	390182	439649	444973	429019	418187	583188	484549	503701	469495	533323	582401	479000	464774	494523	402243	431054	507184	401575	375449	563367	455616	434141	440488	522539	569968	549765	437667	690722	439137	478315	414820	499385	473028	434245	443208	757494	518761	351155	509525	582695	518160	493607	516940	352880	690249	395430	516867	534333	471142	457163	506601	475580	529683	452611	452710	517012
ribonate	18770968	6274266	15795782	13943036	13161354	20486752	21063592	14593196	18871494	21228488	25043362	15506111	18217974	19994472	9656758	19358850	17791326	12030645	14320656	17000526	14304165	17980170	14827561	15736362	9866744	12968787	13154835	17872160	13644734	9387192	23001854	19714314	11742603	9711848	13218494	9485592	14145129	16968302	16611481	11948205	11728495	14770559	22491826	15131887	13824654	19367052	19914006	14496599	20040550	12217612	16408568	11269857	22431564	16479242	12594454	13582298	13282368	13803751	16828116	19438764	22839052	19174926	16645676	12834040	14150173	15802061	10679624	13251283	10583438	17691974	8761428	13986964	10695435	15668121	17803544	15684865	11110205	13319448	17518720	17027856	16803932	20672240	12431822	10601347	14436519	14968272	13631162	10319179	17577206	13562606	12842276	20456492	13435771	14876050	13323174	24281748	9393998	20059700	13289138	8361046	8852153	16694163	12898281	9979921	12741850	24245100
ribose	717456	3575419		1203685	1751755	963527	1397741	1692400	961257	845367	2162442		840793	630490	1978772	1778994	1325107	1082591	591508	1356951	1830872	1934850	2900307	472407	1345389	356114	2226761	2823984	2304909	1154340	518779	834687	999379	2247789	1953109	1654956	875704	951086	829013	1556698	1296666	953142	2683091	737305	902034	845816	598326	1412020	1429382	2436555	3178616	2435098	319069	457088	2515420	640415	264220	1579337	2596639	617342	1917780	1592337	1450294	1373754	812726	653098	569790	734042	1428287	287338	739490	847774	1023575	2562292	542396	1157838	1729445	1236325	719316	1091044	2233720	589704	1074505	320137	690450	938069	1650418	603691	861003	951004	899864	588556	892924	500701	1395725	2000888	678425	1179765	582237	894353	1229434	673220	1397510	1261621	1085676	620707
ribulonate/xylulonate/lyxonate*	29380204	14797651	25518566	22943280	26863436	21364922	23915398	18698890	17683798	28454976	21097768	22770784	23194364	22418880	15476554	17639312	20673004	29243804	15416214	23949296	19302806	25938256	23191734	9977640	83268784	14907164	47789220	21063530	15812241	13662517	15110719	18075778	69697552	19412610	16741733	20990024	19832518	17218468	23395736	15681087	18892428	12795732	16699572	15760566	12893672	18249722	17602968	26839606	30656232	18205406	22066078	14223438	15850173	15752042	20645356	17120290	24582228	20092570	17751302	23399736	16193624	17941180	16430843	12688294	17257068	10853679	17542170	15495375	19034074	16061433	25825396	8049921	16463356	10921223	18294006	16028776	22765154	14205461	24018974	21214512	18461288	24027954	11815719	18065142	14447590	32702452	57020784	40011360	20391432	17226134	11625803	17196912	18778832	31116990	18118000	19758674	18053862	17893998	20977306	18355696	28765386	15432453	18648644	42871700	17622642	19334630
xylose	343548	308677	371956	345899	444242	264995	307868		278140	290770	415118	336195	496168	351596	292643	308665		447144	358032	368122	441926	664064	385916	249963	244485	284229	253237	391659	291736	163394	184500	253746	264224	392780	263503	226255	184034	242618	325935	352853	290263	268595	544534	296053	327722	379345	295622	386445	215557	382675	333397	288298	418831	421473	312218	324557	371837	340696	328567	394088	377129	383765	332110	355831	366381	489932	284423	471314	432434	262079		349419	328504	218310	390415	381321	231328	225995	389643	465308	264664	334952		392363	462614	254623	351191	420340	260680	227158	306798	338123	378006		356425	157781	251641	375665	304504	252521	205933	302201	385844	384216	420666	315678
gulonate*	6095214	4223471	5769458	6980889	4716695	10631121	12054254	5012539	6040382	6099138	14063813	7671610	7955135	4248967	6806878	4451837	5393211	4392907	5921091	7082259	7316078	6974683	5900939	8741009	6980425	5058653	5572889	5454849	3502267	9473862	6020691	5723817	5757102	4550542	6784266	3574396	5931997	6753187	9373546	7335427	5632424	6147914	7101876	5518024	11122748	11250040	6779866	3749090	6550873	5118949	4552648	7103755	9120407	6431698	4006715	4747398	7771035	5673440	5765261	7126994	5863285	5099901	5358586	8116410	6750011	8985873	6849473	6020060	5985363	5220320	3072662	4883259	6964873	7298995	8471901	7298015	8155271	5612393	6785789	4473968	5648615	6650665	6310737	4815696	5327141	5635634	5186907	4837891	5032131	7961061	8124296	8637772	8664799	6076766	5622740	8357902	5614142	8557406	5683257	5632699	4723459	6779363	4569587	4691188	11241432	8270618
threonate	603538240	625666688	755807808	623694400	777420928	684649216	644941120	608681088	372412480	842566080	902445248	816351168	789911744	787310912	621862272	486768992	617740864	682800128	445799488	647608768	653143552	559465344	471470208	236707328	429321248	203103040	332075776	475619072	131757408	178433744	532227936	482790432	397456736	134431520	389114016	579304704	207673632	313766688	138789328	164576976	451924768	124371848	144239744	150002192	189664304	170491440	220659488	456859104	818292864	710200000	177052528	159560704	110629256	79162792	571390656	654228416	157751984	336400224	569802368	312192832	216907968	103094808	473665376	119614264	314605600	194506432	93498616	75519040	164585840	156165168	168552000	108997056	135044224	201647216	139320272	183369632	569771392	152354880	141124464	343033856	224109936	68168904	110965480	411110368	266816896	150614640	119859000	419028608	202089728	79499992	126056152	90587080	85709984	135527344	54938768	96695872	66739752	191901712	87180160	257834592	99062368	307606720	112940072	211997744	130153992	69210280
alpha-ketoglutarate	120031000	81828528	85541584	55398564	64662548	89224128	90968160	73098328	56602024	118932328	95598280	88621016	89412032	89056776	81676424	48256556	52427840	55280396	49756112	110762976	149144432	154336928	132876464	69498608	34372672	80086048	56730484	90991472	54349720	75429920	60144900	52609696	65138860	58094120	58896512	59131992	71445496	92644296	81627008	49966212	40115068	78566832	50803392	70944640	57183144	112967096	78974088	85858872	79028904	53162220	42061564	73073560	104383504	104539480	74152264	85354840	113949608	136489040	63160892	105209584	94231648	74243480	103378944	80259440	41148052	101173376	76648944	77706720	97732544	89967544	56183012	79030384	54512688	96709032	138742928	88362272	60769860	66036136	93943144	195770016	96082096	89446016	81791248	77597048	76264768	106411712	73402120	112867088	80302360	57496944	96861200	80075200	77581304	99518152	80006360	80091944	57885388	64281036	87181944	70647608	58891632	68084864	98058960	106889528	177575968	65911852
fumarate	5933233	5240024	6530577	3974159	3853189	4660039	6075203	6860644	4874755	6643256	6370812	6477708	7624562	5958097	8108370	4220640	4146404	4696488	4111941	4834867	6051805	4597009	4530323	7107052	3840641	8951681	3588900	5389158	5022163	4951507	4806872	4096345	4823295	4288636	2999717	5551924	4198920	6272191	5388778	3326939	4964404	4485548	5821755	6598754	6101389	7800419	6129623	5265779	6540391	4674261	4024168	3872928	5988135	7556871	4385063	6070530	6543853	5164771	4854369	8021042	7336084	5584596	6774593	5477275	5273292	5710877	6480493	6984605	5907368	5510894	4416283	6146970	4490913	6275312	5022322	4569575	4026642	5908471	6651339	3764975	5958476	6535113	6250209	5217773	4311837	5008166	5751964	4136140	7011176	6140318	6046007	6045184	5347892	9459249	5225589	5879412	6304437	6176921	7428263	5395102	5033439	7102440	5760205	4575808	7238345	5287434
succinate	69734624	62854104	86239752	58535668	57840524	76669328	70470360	81108248	57231976	77231088	93475592	79906112	72670144	89528280	100742816	67380040	68156616	68789376	58760472	71407112	104420392	79498392	77270768	54340740	52365888	66144592	100889608	90980040	65181924	61565232	75612888	72213184	48405796	64198144	48039404	77228480	65934304	75340136	62988868	54422584	73329864	53254764	75000232	66217992	55538776	88789216	69751792	59605552	73939048	79308864	59239480	54090372	57741976	72881112	76814904	78354984	72184840	80658552	81747648	66124700	90501464	64307364	72483568	68940616	79156112	60669752	80084696	72147840	64276704	68775128	65076068	70360960	64551544	76592496	73907936	57937816	61366392	72161104	63468256	107742104	93179144	60138960	68965208	59540416	69335680	55210720	82168744	72544544	69766920	77578096	78715016	68910472	63609760	79029280	68552112	74679352	63177108	82022088	69664520	70537408	57326212	75212328	84266720	66900056	82166648	60801236
methylmalonate (MMA)	6949689	13036833	15892412	6768357	14839003	15305764	26977894	25040354	4888853	6748274	22970744	11998677	32278484	19611460	11581861	6633449	21332372	8165950	21385070	5836609	19836402	28094000	6384273	18951338	32641998	14722421	49475968	24988682	6109436	3711577	55226204	40232160	12457480	4691512	24472410	21899822	49754304	23151606	35870436	5121456	39159524	21679698	17168230	12552313	24623708	40971964	7884919	11649662	9475285	16357472	8516115	36378292	53204308	5956248	15500676	14029258	9636655	7576414	6402087	11480295	12415357	8546964	5417317	6388454	15749263	16631580	40740552	9406733	9015089	20355176	8066234	26467160	5921330	12290078	25878944	3621477	17402598	15947809	27229634	16856004	12521236	89677432	3784568	44911020	67538896	12153085	5595096	17496804	22986752	47320520	11801619	56830016	9042454	26049024	18324682	17585110	22367990	17422394	29120456	6260472	37610888	8132311	32676782	6875725	22560964	34744540
2-hydroxyadipate										288742	440708		111310		487780	313719				986757	388607	313260					274531	323017		208589	222008	400134		378631		176007								249646	306234								164789	1191471											515210				261890				1784980			66867	1012381			382488	329451	796109		1209247					260543				313354							304867	304554	423249				
3-hydroxyadipate*	1143156	846239	1764138	673020	2021115	2029104	1179938	2321006	2535958	1823121	4199115	2341421	4864654	889225	1415281	3086117	894066	1554958	672825	1032457	2710427	1261431	1333378	1693924	1310689	1418111	1365625	820550	415123	1795885	894267	1306311	1679321	588550	735537	1604899	927929	1522060	1166431	1146300	2705236	741902	935489	753889	1469228	3287012	1061690	1001833	1507426	4903833	1347221	814902	7751313	1308003	1622603	1947405	6177406	2541529	4319668	2325228	905662	979564	1431845	2408579	1264107	1072281	638575	3003689	1334566	802619	2079055	753771	1478763	1122209	568103	509038	1567734	685273	1151478	2531433	3020570	1221942	914286	753802	469432	1217047	880488	726541	625944	1687524	2558529	1310848	873531	2893742	1226688	1121734	733239	1088958	870522	930905	1324424	1078722	695584	1404856	1461709	1724899
3-methyladipate						288308	119753		89846	212378			157262	134713	202482		149363	140180		266933	225296				418775		216793		151873		159734		140421							98756	164420	167611	259126	180018	201963	196006	94818		224964	115890		170703	366563	269115		215689	168745	228171	344141	277532		108788	374204	322585		305282		226889	242348		84387	216647	227027				77338		148732	400877	185753	149154				113934	120859			224450			327480	607751	133596	300737	106053		103814	143692	167594	340390			160823	181358
glutarate (C5-DC)	3864816	2013053	3876514	2126874	678997	3574178	1271822	7946606	1191493	6095470	2788436	2610520	1374015	1154812	2194223	912459	672200	991495	1097797	2829461	1054265	659961	7488780	1042874	646562	9010914	861352	1134662	595710	1692995	2712653	927280	2949160	2415502	473461	1189884	800125	1102400	2474299	3171211	2255921	868475	600469	2367537	1079021	1832033	1262303	1302864	6286767	1024864	8107645	731698	1637022	1473585	852207	1121369	1521892	2690312	2030482	2446418	10919267	1327698	2306752	2777443	820289	2535936	1288977	1012492	680544	788126	813485	1238719	1748008	1282510	1611661	1680504	369886	1847483	1250415	1495896	933509	1196551	1792414	976571	738853	889999	3551018	950150	517412	1262100	1017507	1458927	2368644	1508854	707303	624777	1092372	942531	1087827	928330	2805758	5439739	961869	10591141	1199754	1212681
heptenedioate (C7:1-DC)*	370925		201460		410257	524465	348273		310449	593862	244433		352615	256672	274874	302268	297948	289507	273869	551956	215863		277313					267921		491580				691270		292129		268165			259908		331692	167426	210549			221936	295513	266703			429198	658900	275021		280450	351288	786650	543415	202298	225445	588088	557984	208812	390860	279412	198675	239541				407888					271231	307539	290401	345515	209447	261278				264399				303036	178074		344867		269537		262848		148555	149144	443777				269482
maleate	4017693	4195320	5225389	3740819	2963223	3263017	3738734	4856045	4589943	3556986	3508887	3614791	3866031	4541643	5592592	3895104	3755973	4309598	3506338	3245364	4388263	3356703	3918979	3820357	3528357	3628669	3931056	5443244	3140183	3416255	4425036	3694426	3069130	3019864	2796844	3710250	3172231	3489613	3441184	3616826	4230196	4818827	4947639	2916078	4060138	4358367	3586770	3364772	3213622	6669886	3430978	3209449	3985421	3883983	4537446	3162552	4088302	4625300	4249687	4235920	5623766	5497959	3563357	4360514	4470475	3397801	3369387	5072086	3791942	3979119	3790348	8832668	3954451	5028929	3941333	4183815	4099791	4090202	3908536	7169000	4257822	6979700	3533832	2456842	3216882	4186830	5563210	3854072	4513926	5046751	4822095	3505066	3741453	3562272	5029830	4072589	3189164	4842325	3079564	3034251	4299907	3947010	5243280	4859628	3924819	3610423
pimelate (C7-DC)						110300	145582		267382	199708			115966	219829	363723		192766	148483		121705	163669				144783		172710		116710		369293		169653							104158	80105	151269	129693	199226	227092	193872	277328		253752	151151		66620	252393	106871		197798	87944	249970	50313	132168		110505	121994	182804		125163		127716	68279		164859	226713	108752				269268		109176	319828	82150	233660				151151	299462			183727			144728	173789	247667	143580	317849		299713	305082	95121	112744			258843	194621
sebacate (C10-DC)	328364	315953	807585	349144	563844	531005	553905	268724	556470	550690	866856	471369	809668	511612	596974	432760	555802	563875	412988	277292	2414531	521269	409654	598423	292706	472725	283544	241835	293899	510334	969532	480735	546235	314270	368307	458453	566556	1112515	399332	329546	242737	379280	373599	372594	604402	2028043	701728	296802	486896	3842695	829960	363296	3372193	359424	562118	490678	1024386	388782	938769	253446	203550	500541	190185	996316	401055	511916	399405	340547	438590	635800	618318	282310	460654	990918	315066	255951	675318	229284	391480	676939	599677	643139	346458	437530	278929	626002	570543	355754	205565	603420	532813	399315	424083	751901	591926	403619	382348	381063	579624	410372	341424	235263	291775	789416	852729	511739
suberate (C8-DC)	435093	417557	506551	227371	403501	435027	610513	363402	521717	728328	616596	380812	656502	636615	962728	366250	399529	417902	266126	364366	426331	749197	364896	337301	204808	460630	297736	186482	278680	249542	1039554	477829	331365	185542	195508	415492	367600	368954	397752	487031	284784	428922	254599	388149	605577	710613	814406	301917	606583	665336	416843	305807	1168359	363828	514987	411627	746924	486295	336548	267480	149908	559994	155898	522143	303981	309626	369976	264487	227362	327872	793398	541922	185762	294448	460344	270590	1310481	163705	351470	628654	356103	894553	166739	395209	318092	412061	480284	216383	237327	361818	383712	208036	253070	508147	461765	181231	884497	195662	582526	1062018	283352	251936	207755	274084	655164	808559
2S,3R-dihydroxybutyrate	11534584	5061925	22329378	16252217	16613825	20889648	19304396	13627138	8218528	17331706	43842104	15078952	28419500	10765224	11088962	10495267	16159578	17890370	7969157	13562871	12846592	9384912	11338790	13538362	10054277	7243871	5570830	9125514	7713375	10068515	6867232	8463031	12113582	6830218	8355855	8691727	11955797	8059898	8922023	7570845	7501627	9479786	8766632	12861333	12461263	23650710	8261785	9057793	17646166	12422352	6897142	6012231	20530534	19800374	22048136	22621530	18305586	17107884	24941636	12367924	16312575	11524135	18400646	14227278	10907649	20797750	10641117	9631497	10456464	10086934	8625867	13301341	10290541	10793307	8617575	10770212	14901550	6992711	7865837	11684230	19477618	10317405	6167456	8176272	6626961	10422918	7620961	8505719	12804419	10944232	13590099	17735326	7250367	13100249	6022465	14342509	6522441	13143942	18748834	9484718	10894164	20036672	9809827	4914874	10567376	13716241
3,4-dihydroxybutyrate	7621858	6075562	7465744	5362334	6783977	29303280	32640340	8459108	8164961	6268617	9923993	7743636	7890481	6362883	6365944	9476711	6292202	8137083	4735409	6638123	6419745	8487590	7141241	8741957	5845037	7219325	10668995	6762804	5554485	9973766	6489075	7136419	7744751	5129588	5664643	5366806	7466063	7499509	6091498	7266062	5441082	6753120	6583724	6727780	18030288	11533763	14682521	5001108	7284585	6889742	20782928	8363836	13993549	8345191	7111384	7212192	8493658	21905812	7816532	9079226	8067440	10139859	7723752	10970693	6413920	21853072	6369158	9009842	8516718	6251221	7215897	4003196	7666814	6387225	10985556	10186983	8128011	6233315	6848493	10652043	7870428	9965695	7041396	5337181	6129220	5651370	6730515	6209867	5269184	7273802	7563050	6608924	6613271	7812915	3972185	7910920	9458274	10330009	8183718	6607872	6866332	7384645	8270990	7558207	24756960	9518778
2-hydroxyheptanoate*	570393	1153451	507705	582744	581899	435598	880380	1256462	1360990	1014734	702165	1226966	820622	1175673	1571827	691382	857616	1355284	615978	534012	319563	806441	572014	542733	515732	408296	898408	862167	908994	468254	800080	565760	645715	292007	483202	936170	633335	545759	836879	1372899	381078	727259	1308411	901391	1135556	755872	918844	608979	687293	442671	655646	466119	1308608	471516	818354	490723	884429	654213	456324	524618	1198469	563281	511188	683538	1031083	1292891	1698688	566684	567382	410978	1661240	1193795	854300	509161	904313	1115276	1832300	757362	440808	867175	674393	2313113	275592	696855	512366	788920	625058	426189	1097773	941577	357535	1149259	644930	757762	1694244	539717	1289538	1098963	1031004	1091036	706295	437442	667676	610898	861534	3360336
3-hydroxysebacate	245981	222245	614689	117808	618611	566753	357236	121173	442359	564959	740766	266146	695836	180186	630766	700649	310508	584872	116366	304361	1766423	248148	285464	646282	441844	1034543	223450	57167	92053	419730	331374	294582	454202	77753	161967	210124	377430	681192	339638	159850	310147		334379	191585	515082	1276077	261944	192517	322383	2533506	472040	194084	5277477	306631	517660	607597	1168624	546931	1049749	391136	52810	305496	251386	1018371	346568	256090	128302	1473157	551812	296131	367452	103408	529546	651334	161177		255205	143986	799270	313136	714325	400157	283396	112284	84973	329144	180730	187890		428640	328336	343783	158512	1212031	302051	281566	129595	206879	228598	202072	328802	136032	72965	575468	522638	212608
glycerophosphoglycerol	157628	149177	94686	254121	100658	187724	205968	171037	133912	238325	431423	249897	140245	126292	226342	112610	184376	117562	61622	120104	128053	187785	192157	101378	134470	145616	316332	147242	311027	151218	233254	268346	228437	179534	161009	52998	140960	90459	160506	220092	71398	267892	123170	176702	139997	98498	208005	146527	198852	70017	85233	225745	224698	157164	219952	236260	112924	240723	58107	121886	261661	122441	135924	187681	253232	108158	128666	116177	150946	99064	127890	114515	123366	128304	288101	265836	77186	148293	236689	170038	82023	202275	308425	123619	92647	184062	324758	175740	223464	137329	72654	239204	124160	112643	141817	192622	200088	188872	151779	210443	168492	91301	195448	169931	487206	165260
myo-inositol	20635042	13662270	22583614	22363646	19541882	24565152	26022932	24152816	18102258	24417874	27729298	24769122	20250010	22539988	23568268	18728090	24523922	20449286	19158102	21576526	26119030	32266392	20459254	16546093	16567740	21175060	24208926	22620698	18559494	14513807	24663130	30266618	29749452	22674070	27560674	17182174	25435738	25485664	25454996	21223980	18606654	30700890	21619302	21875586	17480466	23726036	23739826	20986548	30148376	21820890	20296430	32215884	20177488	23467358	12895736	28146444	28352760	22309814	16353892	19624562	27337606	19186122	21439836	25183762	27288498	22081610	26174902	22911132	21082354	26814188	21338758	26966994	21189838	26361782	33671164	22833652	21669580	19317944	24007526	21945864	20699768	24573612	16012042	24514228	24151898	26634096	23897346	26296894	21701224	26775448	34302932	28360500	24430876	22469196	25864506	27748806	23873806	32820450	31603742	22276120	25526990	19404582	34350164	18235854	33568208	22985540
3-hydroxybutyrate (BHBA)	7789323	7930403	8065263	3861865	6413970	16643084	7479576	18683510	9278308	6984455	18929520	13134142	55337452	5577869	8179002	12120169	5877093	11828906	6055045	25599088	190795072	4986293	7792510	50146180	68866560	5991203	9527781	12548422	4072216	11550008	4896604	31895622	4990321	9831635	6458406	25463366	8223520	17853912	4155190	2595614	18723276	9163355	42921380	12568855	57000436	172183824	9272123	10734340	8378305	425221152	14603015	6361251	330911424	10493928	12880545	5293883	9519285	2860775	124681368	8442966	5134308	30265642	10314707	86741288	26466444	10347938	4800929	19441094	9318659	4528664	6690391	5767234	13048998	116797896	6331619	7929469	3411151	23190020	10645002	23856082	56225160	8217163	23573362	7324778	5603860	7633796	12344474	50125348	12187533	5210632	13842161	5593625	6058251	6434514	8837287	10821572	8614370	47595708	6823689	8923934	9552119	8431613	7016212	64675052	6361011	16825190
1-arachidonoyl-GPA (20:4)	2881967	1521257	2661089	1820835	1145066	6918894	4621670	3532409	5440554	6066580	5693394	4237165	6576802	5133793	5055937	4296791	3801171	3545435	3361757	6225123	6385797	8073119	6165198	3097134	3092424	3809492	4319951	7144158	4961252	2700274	3417966	2882115	2744300	1686323	2218438	4818882	6348350	3156672	1755332	2532425	2715549	5114655	4712645	4453648	2852495	3105230	4196819	6517469	3720732	1554878	3658233	2869642	3693944	3598645	3092638	3967884	6148921	6452146	5068891	5047836	5916164	5287421	5727123	6872653	5949350	7463118	4575168	4556019	5310643	4166698	5147106	5430811	5962388	5862424	4157954	2696546	2694924	4939270	5666345	5762243	7382212	3314790	4607393	4484950	5452850	8312679	5822275	6635033	4964766	6050115	4715370	4270102	4579374	4894509	4675855	5499496	4289846	3786031	3792024	4901239	3925640	3382902	4389116	3579537	7882803	2202245
1-linoleoyl-GPA (18:2)*	1232924	1530954	1347767	773158	1341355	2084449	1857496	2194749	2043385	1567086	2510752	1836480	1671590	1877464	2042940	1343353	2195759	2081558	1260904	3117201		3840145	3021661	810844	1098314	1603053	2184998	1369471	1238057	1256812	1123663	1132400	684019	874756	934091	1063220	1383879	1482833	1221742	1202265	1080802	1464480	1389523	1587045	2057657	1880233	1736869	986033	1614567	1466615	1433088	1025022	846411	1254926	1873118	1801277	1791735	2263112	822029	1163379	2129703	2450564	1502811	2941953	1388174	968376	1645122	840801	1689300	1111546	792510	1598213	1537528	1770081	1848672	1168862	965540	1703734	1030628	1843250	819327	1553066	2720823	1612232	1727261	2621618	3119244	1278676	937610	1761068	1280455	1005884	1269519	2387146	694271	1316118	1321203	1572810	959314	1478421	885133	1451004	1426327	2643608	2589956	701583
1-oleoyl-GPA (18:1)	318448	329338	357334	169819	230894	556376	466156	556337	547904	489004	634314	595729	612961	523534	421337	556972	333483	316948	363119	772673	902140	1211852	825754	342508	372357	652581	637986	561737	464195	375330	464616	396645	272231	221421	223581	802797	746143	418264	222498	296380	346770	401988	461126	561602	461194	641843	524209	524532	500046	300706	428476	317833	271645	445889	368990	486028	773574	686394	333955	599023	877817	734805	503431	885595	625443	576260	638254	318180	713923	427129	392118	744735	448842	727773	612805	291825	243370	1011470	551440	677028	567596	497985	808936	680885	978344	1522002	882273	945717	742236	917255	772772	415981	422055	520209	396689	518040	581040	589776	667291	402458	373314	469980	423877	695028	1419334	200210
1-palmitoyl-GPA (16:0)	275856	332292	335008	173694	176027	381684	360317	750741	404879	282356	570250	383285		563195	595903	572564	324173	456726		1374726	1309594	996729	908852	223529	148278	433119	449902	467175	287627	243755	250283	228717	182241	269401	179180	376427	452403		292265	282588		541039	405467	378425	374711	450231	469136	219508	422831	372021	275358	259670	286428	359580	367430	308449	600917	427359	348745	490942	641502	1010399	405352	767846	375356	321590	524806	263214	512205	337254	421024	345772	272837	515088	482528		246624	1250288	322943	433126	413966	475436	644848	436891	618168	1008776	768324	768008	320958	545421	802268	336237	320842	441335	369424	435082	453574	517068	509131	228732	217495	388144	464620	676622	748828	209038
3-hydroxy-3-methylglutarate	26258112	20205244	21920790	9587059	18758788	12332913	17283732	21817326	21024518	21635410	29245428	20493270	23476124	28304890	35298376	15688307	17823258	14652190	10512660	11826701	12176757	28191206	22722340	11188615	8779456	10017710	11858702	9316812	7282366	7999830	17744336	12588329	11073618	10076298	13346614	11692035	13402601	12208812	17376394	11246436	11972422	13192895	10602385	9596703	13822213	20960212	18236396	16003555	26492114	12538567	10553688	16998348	15627808	14586816	23920712	43113812	13012069	27180500	8929225	12918743	15207092	11436411	9623806	13950518	16607108	18502886	15573820	12266409	10292370	13579407	13629372	11582179	13782782	11396210	11262341	11770262	28115462	9824137	13156346	16047251	9784268	16496915	7495578	10078152	10649150	17862900	14436583	10854926	14810581	14297115	11963592	15971559	10357772	22089098	13053392	12870134	11564254	16373357	19419148	18716736	12530564	10177821	12089632	11857507	25617418	28262030
allantoin	4991122	3860009	4087452	3631293	2686744	3503883	3613198	2910985	2017156	2417005	5528291	3981324	4144515	2858094	2756614	1793450	1826698	3397323	2252677	3875823	3153083	7570727	5378350	4105380	2939760	3352377	2418132	3312676	5244213	3926820	8794505	7269287	3980385	2907207	4773670	2998138	5397377	3514704	4460083	4521181	2725268	3116126	7431303	5105001	6974198	4026893	2934784	5976696	5207888	2259533	3036107	3945867	3083754	5954411	5136903	6935506	4549435	4675548	2228874	3720761	4163541	2095107	2437902	7444356	3953688	3598130	8487344	2586698	3302748	3063043	5869922	4722066	8953791	8814274	7141569	3659962	4347488	12425183	3795135	5068975	2995279	5845367	5432796	4571465	4469008	3910260	7550925	4661577	7837792	5698307	5320779	4894153	4800668	3998607	3185388	13776549	3843374	12049618	4643477	3921739	10149141	4467933	4778930	3586572	5217001	3160230
xanthine	29681008	33092696	22929062	26836196	15475951	72554696	30871232	36061840	21104736	33794112	54895952	27105208	33152280	31455312	39961784	31253500	36791996	29373750	20518992	41443856	33520020	32008492	40125468	31835988	36076212	28056856	38123172	50139056	34577828	33564536	22525680	24558092	22175846	33194748	34814824	32399366	20434494	28327968	21864948	24093716	24499076	37880500	44131760	28154380	19588850	25701064	28101742	37412300	23491880	39828768	42262584	36064988	31186774	27432340	28666452	24016248	28870874	36673336	41057292	23463700	37109356	32714206	37222616	36889344	27865630	30879136	25190222	25319246	35897816	36796036	26547754	28454998	26745286	33409248	30993912	32731610	29084366	33858404	27376818	46516876	43529684	19507916	39084504	19944176	23820476	24718230	43227364	37040436	25676052	21994412	27651432	28125844	26029134	23047690	28789104	43301412	20348058	35233580	24735122	28653200	20114976	22449136	37327076	42857424	45086420	23736224
dihydroorotate	1943841	1310786	1616882	1106019	925170	2125903	1766719	3264792	1393843	974159	1268003	2043918	1087642	1676714	1155687	1053567	1077070	1087308	1016362	728499	1896804	1093936	634137	1418711	1496734	2309433	869522	1046149	2297854	1367517	3880726	1284453	1648217	1339708	2031238	2010508	1066048	1739445	1934488	1976923	2110096	1014639	1622941	1514559	2593804	3134116	1735305	1161759	2324715	960573	1471895	1869972	1288197	1712340	1437826	1861373	1750323	843419	1735563	2178492	2250824	887799	881523	3087618	1637016	953583	2281723	1051435	871055	1143263	1338119	1396183	1707789	1651157	1689232	1445108	1722394	766679	3267102	644264	968447	1625821	1615054	2943003	1010834	1702639	1234290	1434303	1681701	1292558	1396652	1525394	1725889	3185672	1847154	979368	2494964	2156972	2122856	1054507	2724094	2328675	1425993	873105	3131931	1984566
orotate	6140886	5119753	4638791	4184327	4396987	3896925	3844189	7527193	5473659	2761784	3902087	5113023	4117228	8170739	2279654	3556556	2639792	3643234	2750397	3615768	11946851	5782201	5577912	3836537	4345531	6439078	3176605	3084548	3369451	3253764	5306885	2664699	3414538	3344840	4312197	8768685	5720632	7114718	11912380	5341249	6300692	3951311	4931898	3608787	7328156	30653236	4085858	3530765	4417758	3718063	2899105	6938132	4299770	5376863	3736385	6971550	9348577	5232868	4248275	5225015	11824118	6181665	2701026	5573821	5986319	4381419	9336727	2092811	5436429	3642630	4088436	4419580	7076968	8539622	4864014	4473891	4160719	5205164	6573518	4464866	3180544	4309193	4096606	5099259	3645121	5931137	5573509	4351720	8089944	7264211	7751732	6082179	4958571	10413821	5094009	4270033	6935173	7799853	8870050	2923805	5579560	3584358	6595976	3090448	9252676	3271514
orotidine	2078733	1721302	1495177	1027188	1190208	1297953	1337453	1492945	1488021	1322852	2881048	1944998	922001	942540	879505	604398	659897	708530	959825	908530	1206470	3180028	2773750	1134343	1033936	965683	1249036	1024437	863735	882840	1046151	957879	883904	713690	1163653	945309	1315555	1305956	1681564	1484751	1020284	1217750	1573385	1014646	1466058	1913287	982122	922039	1850690	902736	735989	1660126	1797259	1487858	4416413	2536292	1510958	1099419	1098887	1423611	1257701	968894	874592	1707698	1610309	401363	1272005	1093426	707389	822619	712081	1394004	1238286	1645466	1835314	1114993	911548	1394199	1397559	1556516	908730	1788798	1102132	950631	1089936	1082637	1029954	1300351	1316335	1401107	1530032	1398545	1565231	3339850	1246247	1671051	1295320	1795561	1755688	950318	1228329	965747	1366687	1155680	3274522	1578608
uracil	300174	185087	140349		159378	338205	228029	277545	274577	234607	293088	198826	211109	251446		377159	233142	231571	183571	339684	273557	361344	531811	264130		205524	211047	251061	208511	193856	338742		152355	307996		333134	214345		225591	240106	228082	240994	232595	325712	209101	219528	197282	264130	173260		289290	202177	242156	334304	275698	235742	263041	270432	398771	293724	515921	252969	265585	420291		318312	198899	186670	303177	385381	269147	271477	322021	468928	274547	441078	216596	438858	217371	477311	305999	299107	303851	391304	218439	262362	341224	373896	267569	257326	320295	305795	186136	219986	328414	330757	396660	354926	278707	251186	319241		187814	377656	625093	173615
Fibrinopeptide B (1-9)**	562342	206117	711196	430908	248947	1001814	726719	864364	413019	782480	817890	1182851		656104	927721	719512	778445	714248	295091	945602	1023010	1374489		550242	299607	867536	683760	959652	474112	456701	514336	438572	396414	459527	564397	930833	484720		327065	272565		917931	443509	470865	385044	368608	577530	600075	554876	475910	527950	505521	905625	978929	369436	594599	843159	630419	941219	600804	1056616	813467	963208	587501	751782		572734	926470	756912	805825	367839	757119	597614	526144	725252		280096		560247	491062	723992	561757	599482	1010587	849548	851228	924437	1196662	792355	506541	1066040	362973	242238	618361	607003	725234	344078	449532	575166	497806	351955	900054	734735	999542	1007005	376385
2-hydroxyhippurate (salicylurate)	1996716	1002717	1287439	368024	654149	716492	650867	2145817	1313440	744754	2646119	1226202	1141030	1379561	1434260	501324	876229	572589	585921	229215		1216339	966004	160786	1127665	403042	470399	396314	570621	459562	538758	353337	575760	702755	919397	273818	622281	328564	818983	253700	252525	540337	218999	459727	304830	118353	632585	782179	1356320	322374	104974	1170282	228282	262237	2066539	2401428	362371	1756409	149367	222728	189699	359976	239735	385394	1397037	187215	735750	691444	536426	926858	982752	1405851	686039	191705	696823	624914	1271546	201166	1515919	504200	120026	2036078	263240	636784	605775	1259093	1260351	1980431	2814787	2907185	584267	919573	1426264	1348208	653959	952904	615682	800812	2078187	1036014	690036	500655	1129662	549520	1904695	1089991
2,2'-Methylenebis(6-tert-butyl-p-cresol)	40211232	7188082	12140830	28540078	4913696	71463352	102733792	57109156	56898588	134142208	36192112	97386472	4918217	110539288	27270512	29872192	56716764	82609480	108031512	6378554	32099306	6333929	149500736	14238423	31347986	84178496	99785216	70417720	6644943	61454860	49180820	40434060	2691431	6651379	2324021	9154997	64120964	57054424	6644217	64901512	17823958	176188624	39137572	3138081	1310826	5204273	5253507	7830105	5028990	140739280	6988176	6494911	3709834	17501064	51089508	17025872	48317368	45589272	32342722	97975376	93716944	27464372	6929319	72197936	179103616	18588120	16871898	240032000	29971874	116247168	58168648	6032245	19979940	53023428	115014544	96590640	4246011	13578828	9142101	121979616	64918044	197078496	17836252	13175462	113087968	148531136	54282364	68532712	42620032	172651232	99093688	118990544	56931596	8767416	272705568	35959332	21418112	70557368	74440824	21087384	114777672	128553808	80593000	105074376	142024720	6135480
perfluorooctanesulfonate (PFOS)	169275	149920	153390	92562	119323	190023	146126	92449	122102	211430	75833	82310		67190	294833	139194	89530	62526	47254	248038	62947	113361	284250			216044	163609	532617	265811	242374	212596	207262	143566	158869	142305	152543						119434	215935	103288	64533	27044	302091	79190	207213	30920	298759	132719	55521	138267	138432	138345	54420	96098	144142	114370	71937	117498	194539	74766	55195		59306	242883	129866	92035	42021		198129		130119	254732	81401		235582	199141	390276	81091	200201	194968	298775	123332	164035	107643	153791				41096	42949	102994	214315	96418	54194		253468	95123	219094		292645	134954	59195
salicylate	5349318	4507724	5810750	1944690	3273732	3479779	3318528	13194695	9418603	7852536	11966853	7041774	3689450	6839797	7968452	2682219	4175022	2470863	1817667	2663532	1168074	8481360	6547882	1086703	4806859	1713461	2936601	3417522	3630461	2924721	3951467	1926307	3420219	4556739	5167007	1689875	3179420	1397864	3297331	1413078	1968345	4486827	1208956	1314587	1537579	1082562	4012764	4516563	7875815	2443375	1472295	7305970	2740328	1217056	9335976	12098603	1814852	7602312	1235685	1359910	1609159	2518849	2798807	1716145	9998716	781735	4329621	2969368	2302332	6867348	3793161	5130335	4928679	1545783	3965422	3851127	6984719	944558	6819427	4088997	2137746	15060726	2436267	4726489	3374539	4831421	7921017	9030581	11992018	10454026	2788856	4028997	5485647	8638576	5721333	1449603	2560501	2918647	7306645	7037312	3161295	2991874	4861281	5505899	8068665	9149081
2,3-dihydroxyisovalerate	466878	433102	475933	656840	410658	356600	744467	1059158	749359	553852	1277723	756923	677427	274156	342563	462274	403072	332019	508292	483234	227192	1052180	302857	1611095	899818	637477	1666980	152718	497115	439637	277608	260921	414222	153347	390574	270079	238116	342364	1517227	482002	154903	651751	249203	1855603	1529973	1514742	976702	295085	1223439	610636	337439	425187	700952	551759	805981	701045	408532	4501524	99695	257920	508629	1863296	456821	1758294	356547	811678	1490928	156689	811965	450678	559194	415636	426925	316420	1264013	561037	398913	192893	415726	326586	147064	981928	310406	265441	286900	939172	371014	213434	324655	420238	408974	716263	734015	426809	864706	368754	923334	991947	693428	1050633	903059	481573	930562	533014	465966	853454
2-isopropylmalate	2260004	1363649	1301319	1386654	992737	901672	1496914	1026443	686405	2350033	2577428	735790	1138045	728491	366971	464322	324093	793341	600214	940004	457877	1507639	458841	278079	895691	704018	1194213	409860	604781	945695	414431	775322	679886	470636	955491	391008	296576	465608	686011	576594	268570	862475		494654	481384	379314	1273002	1407090	1403640	533267	465867	623307	666013	695864	1182118	1876609	817070	3569186	387486	1131703	285917	506892	511249	859128	334997	748856	617576	460226	373768	622789	169188	446347		309223	689569	296342	225140	149768	1814462	904488	299877	1943138	587140	710465	519350	1265411	645063	1011775	613911	2345596	450465	1154539	775168	984954	1553302	313125	483514	652837	1194563	747248	339828	330495	1163702	435109	1689248	391550
2-keto-3-deoxy-gluconate	2543293	3750940	3621421	2758328	2653602	3661362	4509128	2441439	1318920	3531365	5595346	3024099	3339717	3377760	2038337	1518558	2585438	3284672	2941178	3503075	2631631	3573003	3513630	3380543	2455803	2878169	2875707	3575399	3172006	3671430	3377390	2608192	3285364	1270312	2475631	2956646	3705094	5393412	3359779	3574667	3801930	2175989	4727765	4022321	3848223	4442473	2475839	3193545	3474119	2409885	2002110	2167325	3360481	2245845	3959243	3815642	4636221	3808778	3141996	5398346	2369146	2169073	3493193	4269480	3064242	2809482	3872435	2562092	3975106	3244109	3957802	3951396	3299294	5540691	3037581	6060977	3788645	8735194	1968121	3576641	5722521	3458927	5126087	3316298	2411591	3778141	2524317	3319709	3602480	4259168	6139635	5166071	4511607	4108250	2727662	3935812	3583835	4841851	5854123	4426923	2881852	3243107	2643041	3174209	4080466	1856077
erythritol	1337214	1207007	1390727	1327377	1218771	1203755	1217906	1332455	983952	1357912	1493899	1339870	1117342	907995	1402021	898123	925706	1345891	1086902	1072144	906393	1240904	1105818	1212451	1115158	1194448	1102935	1305999	1587995	1126206	1468233	1497284	1422458	875414	1065967	1064060	1278152	1222195	1274035	1997389	1054877	1282406	1454152	1315450	1611475	1480554	1447069	941428	1707851	1018128	922927	1292873	1266645	1343739	979116	1348413	1450241	961861	853328	1333323	1960424	1343294	1011573	1274744	1369121	1210784	1552562	1389088	1330042	1025118	1014252	1746249	1280557	940142	1114280	1142525	1442483	1209398	1305249	1478866	999984	1618658	632928	1197073	1045019	1525329	1308348	1075655	1396870	1461908	1409077	1638501	1861534	1428747	1455151	1684779	1035469	1741085	1997139	1201662	1305080	1166340	1933508	991036	1330553	2086493
gluconate	15637939	9922209	13528109	12501802	13365329	15181632	19663936	8235248	9035896	15779690	17030630	11652767	15361295	9003598	10742475	9944023	9686246	13234686	10825592	10998027	12556360	15837305	9525555	10029863	12550498	9814250	16165019	11606306	12072021	10453489	9425743	14720173	12767826	11758334	12711885	12454304	14711744	12901747	17826034	13038096	9454793	6777837	8630259	10410951	7785524	8898192	13105849	11517792	16742824	9196078	9364632	8780758	9086211	10181509	10959956	12846313	18565872	14113778	10692136	19559542	9154806	10508106	12616377	13164731	12300042	13718127	9047391	9164421	13052712	11581587	11398323	12670349	12018925	12248008	15372792	8287455	12838049	7815823	13667096	11265614	9307702	10618694	9301490	11025092	10434202	9108007	11992496	13676327	11650401	12378512	14211996	19700940	19786258	12216300	8462768	12012620	13918619	11389081	12184934	13918670	12261555	11500214	13347865	9966600	16011303	10691873
mannonate*	5811574	4409096	7355679	5470743	5171904	7780704	8494510	6145267	4538543	5786058	9462809	5928469	8534968	5828197	6277686	5266867	4345536	6580453	4940729	6259169	7035107	6112118	7740407	7070102	5412489	4027500	5191878	7129769	3353927	5816151	4850655	5912187	4989887	4251516	5456879	6854240	6869012	5541610	6224361	5258735	5930928	3892870	6573874	4591088	5947210	9942251	6175499	4129132	6572324	5008776	3765044	4394867	6593177	5966493	4255721	6335481	6825811	6321166	7396562	8025601	5127992	5487844	6293765	5698201	4969909	7473499	5825344	5615634	5520164	3985887	5324458	5059033	5728244	8089576	6081412	6514236	8549113	9998794	5096587	5178636	7301282	5215858	6528323	4481103	5775426	4561301	4808715	6729462	7023729	5953888	8010153	6544380	5616129	5585542	5476544	7262276	5000142	8690956	8806870	5047699	5138850	9984786	4543551	4901974	6384046	6554021
quinate	2421725	753041	1090341	4509351	419453	631905	1623398	763153		460761	888905	3338050		509695	1151621	467697	357334	719966	3954672	3512327	1144922	4239263	734241		1585833	559137	5355283	287692	38397	920398	1662057	1929780	1806031	933716	8541631	1652440	4208420	3376362	2668757	2626061	4410163	4291638	389987	4472969	312010	3104506	1860965	264230	3588759	16554402	687992	2613321	6512798	419376	2487794	4419190	578893	2353725	291336	274379	519424	218420	331118	5072997	1819404		1371805	1508364	1098750	1411884	6818057	392833	157987	716881	1204477	853129	3144297		1226735	7858288	1509344	996509	1457008	6493760	8080066	822305	1405758	416495	899284	1142485	3056964	1762924	2850609	5026823	1606186	394588	1402325	383952		1177101	1959968	921343	4682901	2773762	437750	2135539
1-methylurate	159129	147428	342658		132621		95145	89972		144649	147909	221559	177100	125098	150561		80208	131277	115058	146632	159553	74596	118629	138855	158755	85374	326495		189104		119783	101980	99935				127460	123295			196740	82702	105005	131619	128229	128997	78752	70879	159210	887481		131382	140381	156098	91210			150262		136817	79365	96059	77793		269817	489533	191127	225865			110392	118904	123406		147430	79366		84779	112083	412971		134490						99806		198406	127888	188171		157158	108862		164757	480395	167942	114380	117046	121300	146244			90730
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER_PATHWAY	SUB_PATHWAY	COMP_ID	PLATFORM	CHEMICAL_ID	retention index	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	HMDB_ID
N-acetylalanine	Amino Acid	Alanine and Aspartate Metabolism	1585	LC/MS Polar	1110	1564.8	130.05096	97-69-8	88064	79449	C02847	HMDB00766
alpha-ketoglutaramate*	Amino Acid	Glutamate Metabolism	62101	LC/MS Polar	100002397	1916	144.03023	18465-19-5	48
2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	52281	LC/MS Polar	100008928	1258	103.04006		440864;11671
N-acetylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	37076	LC/MS Polar	100001851	2000	146.04588	97-14-3	65249	58744		HMDB02931
hydantoin-5-propionate	Amino Acid	Histidine Metabolism	40473	LC/MS Polar	100002514	2080	171.04113	5624-26-0	782	761	C05565	HMDB01212
3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1549	LC/MS Polar	111	1619	103.04007	2068-83-9	87	10140307	C06001	HMDB00336
3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57747	LC/MS Polar	100002458	2700	99.04518	5746-90-7	1551553	1267861		HMDB00522
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	46537	LC/MS Polar	100001300	1052	117.05571	600-37-3	99823	90190		HMDB00407
ethylmalonate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15765	LC/MS Polar	2054	2785	131.03498	601-75-2	11756	11263		HMDB00622
methylsuccinate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15745	LC/MS Polar	2051	2800	131.03498	498-21-5	10349	9922		HMDB01844
3-sulfo-L-alanine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	47089	LC/MS Polar	382	2890	167.99722	498-40-8	72886	65718	C00506	HMDB02757
alpha-ketobutyrate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	4968	LC/MS Polar	796	940	101.02442	600-18-0	58	2829426	C00109	HMDB00005
2-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	1432	LC/MS Polar	235	858.6	151.04006	614-75-5	11970	11476	C05852	HMDB00669
phenylpyruvate	Amino Acid	Phenylalanine Metabolism	566	LC/MS Polar	241	845	163.04007	156-06-9	997	972	C00166	HMDB00205
gentisate	Amino Acid	Tyrosine Metabolism	18280	LC/MS Polar	100000447	905	153.01933	490-79-9	3469	3350	C00628	HMDB00152
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22138	LC/MS Polar	100000963	3006.8	188.10406	1190-49-4	65072	58582	C02427	HMDB00679
erythronate*	Carbohydrate	Aminosugar Metabolism	42420	LC/MS Polar	100001320	2186	135.02989	88759-55-1	2781043	2061231		HMDB00613
glucuronate	Carbohydrate	Aminosugar Metabolism	15443	LC/MS Polar	100000257	3233.3	193.03537	207300-70-7	444791	58552	C00191	HMDB00127
fructose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	48195	LC/MS Polar	878	2065	225.06159	57-48-7	5984	5764	C00095	HMDB00660
galactonate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	27719	LC/MS Polar	100001026	3085	195.05102	299-28-5	128869	114198	C00880	HMDB00565
mannitol/sorbitol	Carbohydrate	Fructose, Mannose and Galactose Metabolism	46142	LC/MS Polar	100001740	2320	181.07176		5780	440	C00794	HMDB00247
mannose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	48153	LC/MS Polar	803	2200	225.06159	3458-28-4	18950	141983	C00159	HMDB00169
maltose	Carbohydrate	Glycogen Metabolism	15586	LC/MS Polar	913	3329.4	387.11442	6363-53-7	10991489	388469	C00208	HMDB00163
glucose	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	48152	LC/MS Polar	572	2342	225.06159	50-99-7	5793	71358	C00031	HMDB00122
glycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1572	LC/MS Polar	1052	2070.4	105.01933	600-19-1	752	732	C00258	HMDB00139
lactate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	527	LC/MS Polar	482	1469	89.02442	79-33-4	612	592	C00186	HMDB00190
pyruvate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	48990	LC/MS Polar	823	1083	87.00877	127-17-3	1060	96901	C00022	HMDB00243
arabinose	Carbohydrate	Pentose Metabolism	575	LC/MS Polar	828	1804.5	195.05103	28697-53-2	66308	59687	C00216	HMDB00646
arabitol/xylitol	Carbohydrate	Pentose Metabolism	48885	LC/MS Polar	100006430	1932.4	151.0612		6912;94154
arabonate/xylonate	Carbohydrate	Pentose Metabolism	48255	LC/MS Polar	100006115	2700	165.04046		122045;6602431
ribitol	Carbohydrate	Pentose Metabolism	15772	LC/MS Polar	100000406	1789.6	151.06119	488-81-3	6912	10254628	C00474	HMDB00508
ribonate	Carbohydrate	Pentose Metabolism	27731	LC/MS Polar	100001007	2425	165.04046	8/3/5336	5460677	4574162	C01685	HMDB00867
ribose	Carbohydrate	Pentose Metabolism	1471	LC/MS Polar	914	1508.2	195.05103	50-69-1	5779	4470639	C00121	HMDB00283
ribulonate/xylulonate/lyxonate*	Carbohydrate	Pentose Metabolism	61858	LC/MS Polar	100019968	2350	165.04046
xylose	Carbohydrate	Pentose Metabolism	15581	LC/MS Polar	826	1727	195.05103	609-06-3	135191	85957	C00181	HMDB00098
gulonate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	46957	LC/MS Polar	100001586	2750	195.05102	20246-53-1	152304	7969943	C00257	HMDB03290
threonate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	27738	LC/MS Polar	100001022	2384	135.02989	70753-61-6	151152	133224	C01620	HMDB00943
alpha-ketoglutarate	Energy	TCA Cycle	528	LC/MS Polar	93	2700	145.01425	305-72-6;328-50-7;22202-68-2	51	50	C00026	HMDB00208
fumarate	Energy	TCA Cycle	1643	LC/MS Polar	330	3084	115.00368	100-17-8	444972	10197150	C00122	HMDB00134
succinate	Energy	TCA Cycle	1437	LC/MS Polar	252	3149	117.01933	110-15-6	1110	1078	C00042	HMDB00254
methylmalonate (MMA)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1496	LC/MS Polar	418	3078.4	117.01933	516-05-2	487	473	C02170	HMDB00202
2-hydroxyadipate	Lipid	Fatty Acid, Dicarboxylate	31934	LC/MS Polar	100001153	3000	161.04554	18294-85-4	193530	167943	C02360	HMDB00321
3-hydroxyadipate*	Lipid	Fatty Acid, Dicarboxylate	62069	LC/MS Polar	100004396	3131	161.04554		151913	133894		HMDB00345
3-methyladipate	Lipid	Fatty Acid, Dicarboxylate	36749	LC/MS Polar	100001765	2865	159.06628	1/3/3058	12292	11789		HMDB00555
glutarate (C5-DC)	Lipid	Fatty Acid, Dicarboxylate	396	LC/MS Polar	339	2900	131.03498	110-94-1	743	3618533	C00489	HMDB00661
heptenedioate (C7:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61866	LC/MS Polar	100019981	2816	157.05063
maleate	Lipid	Fatty Acid, Dicarboxylate	20676	LC/MS Polar	100000707	2640	115.00368	110-16-7	444266	392248	C01384	HMDB00176
pimelate (C7-DC)	Lipid	Fatty Acid, Dicarboxylate	15704	LC/MS Polar	100000101	2745	159.06628	111-16-0	385	376	C02656	HMDB00857
sebacate (C10-DC)	Lipid	Fatty Acid, Dicarboxylate	32398	LC/MS Polar	100001211	2147	201.11323	111-20-6	5192	5004	C08277	HMDB00792
suberate (C8-DC)	Lipid	Fatty Acid, Dicarboxylate	15730	LC/MS Polar	100000016	2577.6	173.08193	505-48-6	10457	10025	C08278	HMDB00893
2S,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	62950	LC/MS Polar	100002284	1660	119.03498	5057-93-2	10964471	9139682		HMDB02453
3,4-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	62952	LC/MS Polar	100001730	2204	119.03498	51267-44-8
2-hydroxyheptanoate*	Lipid	Fatty Acid, Monohydroxy	61827	LC/MS Polar	100019960	925	145.08701		2750949	2032206
3-hydroxysebacate	Lipid	Fatty Acid, Monohydroxy	31943	LC/MS Polar	100001145	2411	217.10814	73141-46-5	3017884	2285525		HMDB00350
glycerophosphoglycerol	Lipid	Glycerolipid Metabolism	48857	LC/MS Polar	100001619	2430	245.04317		439964	388990	C03274
myo-inositol	Lipid	Inositol Metabolism	1124	LC/MS Polar	363	3506.3	225.06159	87-89-8	892	10239179	C00137	HMDB00211
3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	542	LC/MS Polar	254	1480	103.04007	625-72-9	441	428	C01089	HMDB00357
1-arachidonoyl-GPA (20:4)	Lipid	Lysophospholipid	46325	LC/MS Polar	100004442	1393	457.23606	799268-65-8
1-linoleoyl-GPA (18:2)*	Lipid	Lysophospholipid	52690	LC/MS Polar	100009082	1441	433.23606			24766514		HMDB07856
1-oleoyl-GPA (18:1)	Lipid	Lysophospholipid	36812	LC/MS Polar	100001671	1433	435.25171	325465-93-8	5497152	4593722
1-palmitoyl-GPA (16:0)	Lipid	Lysophospholipid	34428	LC/MS Polar	100001445	1445	409.23606	17618-08-5	6419701	4925335	C04036	HMDB00327
3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	531	LC/MS Polar	112	2850	161.04555	503-49-1	1662	4573695	C03761	HMDB00355
allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1107	LC/MS Polar	1002	1672	157.03671	97-59-6	204	199	C02350	HMDB00462
xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3147	LC/MS Polar	1004	2023	151.02615	69-89-6	1188	1151	C00385	HMDB00292
dihydroorotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	601	LC/MS Polar	923	1910	157.02548	155-54-4	648	628	C00337	HMDB03349
orotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	1505	LC/MS Polar	445	1638.1	155.00983	50887-69-9	967	942	C00295	HMDB00226
orotidine	Nucleotide	Pyrimidine Metabolism, Orotate containing	35172	LC/MS Polar	100001416	2250	287.05209	314-50-1	92751	83729		HMDB00788
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	605	LC/MS Polar	825	1089.7	111.02	66-22-8	1174	1141	C00106	HMDB00300
Fibrinopeptide B (1-9)**	Peptide	Fibrinogen Cleavage Peptide	62816	LC/MS Polar	100020913	4416	470.66868
2-hydroxyhippurate (salicylurate)	Xenobiotics	Benzoate Metabolism	18281	LC/MS Polar	1869	1123.9	194.04588	487-54-7	10253	9835	C07588	HMDB00840
2,2'-Methylenebis(6-tert-butyl-p-cresol)	Xenobiotics	Chemical	62885	LC/MS Polar	100020373	703	339.23295	119-47-1	8398	8092
perfluorooctanesulfonate (PFOS)	Xenobiotics	Chemical	57564	LC/MS Polar	100010955	662	498.93021	1763-23-1	74483	67068	C18142	HMDB59586
salicylate	Xenobiotics	Drug - Topical Agents	1515	LC/MS Polar	501	802	137.02422	69-72-7	338	331	C00805	HMDB01895
2,3-dihydroxyisovalerate	Xenobiotics	Food Component/Plant	38276	LC/MS Polar	100002417	1050	133.05063	1756-18-9	677	657	C04039	HMDB12141
2-isopropylmalate	Xenobiotics	Food Component/Plant	15667	LC/MS Polar	100000409	2605	175.06119	3237-44-3	77	76	C02504	HMDB00402
2-keto-3-deoxy-gluconate	Xenobiotics	Food Component/Plant	48141	LC/MS Polar	100005946	1900	177.04046	17510-99-5	161227	141630	C00204	HMDB01353
erythritol	Xenobiotics	Food Component/Plant	20699	LC/MS Polar	100000846	1491	167.05611	149-32-6	222285	13835932	C00503	HMDB02994
gluconate	Xenobiotics	Food Component/Plant	587	LC/MS Polar	338	2922	195.05102	527-07-1	10690	10240	C00257	HMDB00625
mannonate*	Xenobiotics	Food Component/Plant	62864	LC/MS Polar	100003695	2736	195.05102	642-99-9	3246006	2496757
quinate	Xenobiotics	Food Component/Plant	18335	LC/MS Polar	100000442	2432.9	191.05611	77-95-2	6508	10246715	C00296	HMDB03072
1-methylurate	Xenobiotics	Xanthine Metabolism	34395	LC/MS Polar	100001400	1900	181.03671	708-79-2	69726	62926	C16359	HMDB03099
METABOLITES_END
#END