#METABOLOMICS WORKBENCH mcglinchey_aidan_20220518_025644 DATATRACK_ID:3253 STUDY_ID:ST002494 ANALYSIS_ID:AN004092 PROJECT_ID:PR001610
VERSION             	1
CREATED_ON             	February 27, 2023, 9:11 am
#PROJECT
PR:PROJECT_TITLE                 	Disrupted intestinal microbiota contributes to the pathogenesis of anorexia
PR:PROJECT_TITLE                 	nervosa
PR:PROJECT_SUMMARY               	Anorexia nervosa (AN) is an eating disorder with a high mortality affecting
PR:PROJECT_SUMMARY               	about 0.5% of women, where no evidence-based effective treatment exists. The
PR:PROJECT_SUMMARY               	pathogenesis likely involves genetic and environmental alterations. We
PR:PROJECT_SUMMARY               	hypothesized that a disrupted gut microbiota contributes to AN pathology. In
PR:PROJECT_SUMMARY               	analyses comparing 70 AN with 77 healthy females, we found multiple taxa,
PR:PROJECT_SUMMARY               	functional modules, structural variants and growth rates of bacterial gut
PR:PROJECT_SUMMARY               	microbiota, and viral gut microbiota that were altered in AN with parts of these
PR:PROJECT_SUMMARY               	perturbations linked to estimates of eating behavior and mental health. In
PR:PROJECT_SUMMARY               	silico, causal inference analyses implied bacterial metabolites mediated parts
PR:PROJECT_SUMMARY               	of the impact of altered gut microbiota on AN behavior, and in vivo, fecal
PR:PROJECT_SUMMARY               	microbiota transplantation from AN cases to germ-free mice induced a lower body
PR:PROJECT_SUMMARY               	weight and hypothalamic and adipose tissue gene expressions related to aberrant
PR:PROJECT_SUMMARY               	energy metabolism and eating and mental behavior.
PR:INSTITUTE                     	Örebro University
PR:LAST_NAME                     	McGlinchey
PR:FIRST_NAME                    	Aidan
PR:ADDRESS                       	Room 2217, Södra Grev Rosengatan 30, 70362 Örebro
PR:EMAIL                         	aidan.mcglinchey@oru.se
PR:PHONE                         	+46 0736485638
#STUDY
ST:STUDY_TITLE                   	Disrupted intestinal microbiota contributes to the pathogenesis of anorexia
ST:STUDY_TITLE                   	nervosa (Part 1)
ST:STUDY_SUMMARY                 	Anorexia nervosa (AN) is an eating disorder with a high mortality affecting
ST:STUDY_SUMMARY                 	about 1% of women, where no evidence-based effective treatment exists. The
ST:STUDY_SUMMARY                 	pathogenesis likely involves genetic and environmental alterations. We
ST:STUDY_SUMMARY                 	hypothesized that a disrupted gut microbiota contributes to AN pathogenesis. In
ST:STUDY_SUMMARY                 	analyses comparing 70 AN with 77 healthy females, we found multiple taxa,
ST:STUDY_SUMMARY                 	functional modules, structural variants and growth rates of bacterial gut
ST:STUDY_SUMMARY                 	microbiota, and viral gut microbiota that were altered in AN with parts of these
ST:STUDY_SUMMARY                 	perturbations linked to estimates of eating behavior and mental health. In
ST:STUDY_SUMMARY                 	silico, causal inference analyses implied serum bacterial metabolites mediated
ST:STUDY_SUMMARY                 	parts of the impact of altered gut microbiota on AN behavior, and in vivo, three
ST:STUDY_SUMMARY                 	independent fecal microbiota transplantation from AN cases to germ-free mice
ST:STUDY_SUMMARY                 	under energy restricted feeding mirroring AN eating behavior consistently
ST:STUDY_SUMMARY                 	induced a lower body weight gain and hypothalamic and adipose tissue gene
ST:STUDY_SUMMARY                 	expressions related to aberrant energy metabolism and eating and mental
ST:STUDY_SUMMARY                 	behavior.
ST:INSTITUTE                     	Örebro University
ST:LAST_NAME                     	McGlinchey
ST:FIRST_NAME                    	Aidan
ST:ADDRESS                       	Room 2217, Södra Grev Rosengatan 30, 70362 Örebro
ST:EMAIL                         	aidan.mcglinchey@oru.se
ST:PHONE                         	+46 0736485638
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
#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           	-	sample_0001	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0001.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0002	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0002.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0003	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0003.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0004	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0004.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0005	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0005.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0006	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0006.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0007	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0007.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0008	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0008.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0009	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0009.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0010	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0010.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0011	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0011.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0012	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0012.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0013	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0013.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0014	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0014.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0015	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0015.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0016	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0016.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0017	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0017.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0018	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0018.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0019	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181130_0019.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0020	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181130_0020.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0021	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0021.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0022	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0022.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0023	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0023.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0024	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0024.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0025	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0025.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0026	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0026.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0027	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0027.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0028	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0028.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0029	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0029.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0030	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0030.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0031	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0031.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0032	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0032.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0033	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0033.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0034	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0034.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0035	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0035.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0036	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0036.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0037	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0037.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0038	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0038.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0039	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181201_0039.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0040	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181201_0040.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0041	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0041.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0042	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0042.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0043	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0043.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0044	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0044.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0045	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0045.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0046	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0046.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0047	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0047.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0048	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0048.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0049	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0049.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0050	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0050.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0051	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0051.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0052	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0052.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0053	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0053.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0054	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0054.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0055	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0055.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0056	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0056.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0057	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181202_0057.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0058	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0058.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0059	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0059.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0060	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181202_0060.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0061	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0061.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0062	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0062.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0063	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0063.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0064	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0064.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0065	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0065.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0066	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0066.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0067	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0067.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0068	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0068.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0069	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0069.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0070	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0070.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0071	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0071.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0072	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0072.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0073	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0073.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0074	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0074.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0075	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0075.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0076	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0076.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0077	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0077.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0078	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0078.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0079	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0079.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0080	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0080.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0081	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0081.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0082	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0082.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0083	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181203_0083.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0084	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0084.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0085	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181203_0085.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0086	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0086.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0087	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0087.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0088	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0088.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0089	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0089.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0090	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0090.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0091	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0091.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0092	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0092.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0093	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0093.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0094	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0094.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0095	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0095.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0096	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0096.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0097	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0097.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0098	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0098.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0099	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0099.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0100	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0100.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0101	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0101.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0102	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0102.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0103	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0103.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0104	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0104.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0105	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0105.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0106	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181204_0106.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0107	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0107.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0108	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0108.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0109	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0109.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0110	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181204_0110.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0111	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0111.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0112	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0112.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0113	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0113.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0114	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0114.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0115	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0115.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0116	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0116.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0117	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0117.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0118	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0118.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0119	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0119.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0120	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0120.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0121	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0121.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0122	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0122.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0123	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0123.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0124	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0124.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0125	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0125.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0126	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0126.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0127	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0127.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0128	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0128.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0129	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0129.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0130	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0130.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0131	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0131.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0132	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0132.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0133	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0133.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0134	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181205_0134.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0135	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181205_0135.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0136	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181206_0136.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0137	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181206_0137.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0138	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0138.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0139	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0139.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0140	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0140.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0141	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0141.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0142	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0142.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0143	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181206_0143.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0144	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181206_0144.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0145	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0145.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0146	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0146.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0147	Category:2 - Anorexia	RAW_FILE_NAME=0012_G_20181206_0147.mzML
SUBJECT_SAMPLE_FACTORS           	-	sample_0148	Category:1 - Healthy	RAW_FILE_NAME=0012_G_20181206_0148.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Analysis of serum polar metabolites by gas chromatography - time-of-flght mass
CO:COLLECTION_SUMMARY            	spectrometry The metabolites listed as gut microbiota-related metabolites is
CO:COLLECTION_SUMMARY            	based on literature mining 77,78 . Serum samples were randomized, and the sample
CO:COLLECTION_SUMMARY            	preparation was done as described previously 43,79 . Shortly, 400 μL of MeOH
CO:COLLECTION_SUMMARY            	containing internal standards (heptadecanoic acid, deuterium-labeled DL-valine,
CO:COLLECTION_SUMMARY            	deuterium- labeled succinic acid, and deuterium-labeled glutamic acid, c= 1
CO:COLLECTION_SUMMARY            	μg/ml) was added to 30 μl of the serum samples which were vortex mixed and
CO:COLLECTION_SUMMARY            	incubated on ice for 30 min after which they were centrifuged (9400 × g, 3 min)
CO:COLLECTION_SUMMARY            	and 350 μL of the supernatant was collected after centrifugation. The solvent
CO:COLLECTION_SUMMARY            	was evaporated to dryness and 25 μL of MOX reagent was added and the sample was
CO:COLLECTION_SUMMARY            	incubated for 60 min at 45 °C. 25 μL of
CO:COLLECTION_SUMMARY            	N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) was added and after 60 min
CO:COLLECTION_SUMMARY            	incubation at 45 °C 25 μL of the retention index standard mixture (n-alkanes,
CO:COLLECTION_SUMMARY            	c=10 μg/ml) was added. The analyses were done by Agilent 7890B gas
CO:COLLECTION_SUMMARY            	chromatography (GC) coupled to Agilent 7200 auadrupole time-of-flight mass
CO:COLLECTION_SUMMARY            	spectrometry (Q-TOF MS) (Agilent Technologies, Palo Alto, CA, USA). Injection
CO:COLLECTION_SUMMARY            	volume 1 μL with 100:1 split on PTV at 70 °C, heating to 300 °C at 120 °C
CO:COLLECTION_SUMMARY            	/min. Column: Zebron ZB- SemiVolatiles. Length: 20m, I.D. 0.18mm, film
CO:COLLECTION_SUMMARY            	thickness: 0.18 μm. With initial Helium flow 1.2 mL/min, increasing to 2.4
CO:COLLECTION_SUMMARY            	mL/min after 16 mins. Oven temperature program: 50 °C (5 min), then to 270°C
CO:COLLECTION_SUMMARY            	at 20 °/min and then to 300 at 40 °/min (5 min). EI source: 250 °C, 70 eV
CO:COLLECTION_SUMMARY            	electron energy, 35μA emission, solvent delay 3 min. Mass range 55 to 650 amu,
CO:COLLECTION_SUMMARY            	acquisition rate 5 spectra/s, acquisition time 200 ms/spectrum. Quad at 150 °C,
CO:COLLECTION_SUMMARY            	1.5 mL/min N2 collision flow, aux-2 temperature: 280 °C. Calibration curves
CO:COLLECTION_SUMMARY            	were constructed using alanine, citric acid, fumaric acid, glutamic acid,
CO:COLLECTION_SUMMARY            	glycine, lactic acid, malic acid, 2-hydroxybutyric acid, 3-hydroxybutyric acid,
CO:COLLECTION_SUMMARY            	linoleic acid, oleic acid, palmitic acid, stearic acid, cholesterol, fructose,
CO:COLLECTION_SUMMARY            	glutamine, indole-3-propionic acid, isoleucine, leucine, proline, succinic acid,
CO:COLLECTION_SUMMARY            	valine, asparagine, aspartic acid, arachidonic acid, glycerol-3-phosphate,
CO:COLLECTION_SUMMARY            	lysine, methionine, ornithine, phenylalanine, serine and threonine purchased
CO:COLLECTION_SUMMARY            	from Sigma-Aldrich (St. Louis, MO, USA) at concentration range of 0.1 to 80
CO:COLLECTION_SUMMARY            	μg/ml. An aliquot of each sample was collected and pooled and used as quality
CO:COLLECTION_SUMMARY            	control samples, together with National Institute of Standards and Technology
CO:COLLECTION_SUMMARY            	(NIST) CRM1950 serum sample, an in-house pooled serum sample. The relative
CO:COLLECTION_SUMMARY            	standard deviation of the concentrations was on average 16% for the pooled QC
CO:COLLECTION_SUMMARY            	samples, 10% for the NIST samples. Analysis of serum bile acids and serum
CO:COLLECTION_SUMMARY            	semipolar metabolites The sample preparation procedure was performed as
CO:COLLECTION_SUMMARY            	described previously 80 . The plate was preconditioned with 450 μL acetonitrile
CO:COLLECTION_SUMMARY            	before the addition of 100 μL of sample and 10 μL of PFAS and BA internal
CO:COLLECTION_SUMMARY            	standard mixture (200 ng/mL and 1000 ng/mL respectively). Thereafter, 450 μL of
CO:COLLECTION_SUMMARY            	acetonitrile containing 1% formic acid were added to each well and the samples
CO:COLLECTION_SUMMARY            	extracted using a 10” vacuum manifold. The eluate was evaporated to dryness
CO:COLLECTION_SUMMARY            	under nitrogen gas flow and reconstituted to 80 μL of MeOH/2 mM aqueous NH4AC.
CO:COLLECTION_SUMMARY            	Chromatographic separation was carried out using an Acquity UPLC BEH C18 column
CO:COLLECTION_SUMMARY            	(100 mm × 2.1 mm i.d., 1.7 μm particle size), fitted with a C18 precolumn
CO:COLLECTION_SUMMARY            	(Waters Corporation, Wexford, Ireland). Mobile phase A consisted of H2O:MeOH
CO:COLLECTION_SUMMARY            	(v/v 70:30) and mobile phase B of MeOH with both phases containing 2mM ammonium
CO:COLLECTION_SUMMARY            	acetate as an ionization agent. The flow rate was set at 0.4 mLmin-1 with the
CO:COLLECTION_SUMMARY            	elution gradient as follows: 0-1.5 min, mobile phase B was increased from 5% to
CO:COLLECTION_SUMMARY            	30%; 1.5-4.5 min, mobile phase B increased to 70%; 4.5-7.5 min, mobile phase B
CO:COLLECTION_SUMMARY            	increased to 100% and held for 5.5 min. A post-time of 5 min was used to regain
CO:COLLECTION_SUMMARY            	the initial conditions for the next analysis. The total run time per sample was
CO:COLLECTION_SUMMARY            	18 min. The dual ESI ionization source was settings were as follows: capillary
CO:COLLECTION_SUMMARY            	voltage was 4.5 kV, nozzle voltage 1500 V, N2 pressure in the nebulized was 21
CO:COLLECTION_SUMMARY            	psi and the N2 flow rate and temperature as sheath gas was 11 L min-1 and 379
CO:COLLECTION_SUMMARY            	°C, respectively. In order to obtain accurate mass spectra in MS scan, the m/z
CO:COLLECTION_SUMMARY            	range was set to 100-1700 in negative ion mode. MassHunter B.06.01 software
CO:COLLECTION_SUMMARY            	(Agilent Technologies, Santa Clara, CA, USA) was used for all data acquisition.
CO:COLLECTION_SUMMARY            	Identification of compounds was done by in-house spectral library using MS (and
CO:COLLECTION_SUMMARY            	retention time), MS/MS information. Quantitation was based on a matrix matched
CO:COLLECTION_SUMMARY            	calibration curve spiked with native compounds. The calibration curve consisted
CO:COLLECTION_SUMMARY            	of concentrations ranging from 0 – 1600 ng mL -1 for BAs. The RSD for the BAs
CO:COLLECTION_SUMMARY            	was on average 17.8 % for the QC samples and 19.4 % for the NIST samples.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was applied.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Analysis of serum polar metabolites by gas chromatography - time-of-flght mass
SP:SAMPLEPREP_SUMMARY            	spectrometry The metabolites listed as gut microbiota-related metabolites is
SP:SAMPLEPREP_SUMMARY            	based on literature mining 77,78 . Serum samples were randomized, and the sample
SP:SAMPLEPREP_SUMMARY            	preparation was done as described previously 43,79 . Shortly, 400 μL of MeOH
SP:SAMPLEPREP_SUMMARY            	containing internal standards (heptadecanoic acid, deuterium-labeled DL-valine,
SP:SAMPLEPREP_SUMMARY            	deuterium- labeled succinic acid, and deuterium-labeled glutamic acid, c= 1
SP:SAMPLEPREP_SUMMARY            	μg/ml) was added to 30 μl of the serum samples which were vortex mixed and
SP:SAMPLEPREP_SUMMARY            	incubated on ice for 30 min after which they were centrifuged (9400 × g, 3 min)
SP:SAMPLEPREP_SUMMARY            	and 350 μL of the supernatant was collected after centrifugation. The solvent
SP:SAMPLEPREP_SUMMARY            	was evaporated to dryness and 25 μL of MOX reagent was added and the sample was
SP:SAMPLEPREP_SUMMARY            	incubated for 60 min at 45 °C. 25 μL of
SP:SAMPLEPREP_SUMMARY            	N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) was added and after 60 min
SP:SAMPLEPREP_SUMMARY            	incubation at 45 °C 25 μL of the retention index standard mixture (n-alkanes,
SP:SAMPLEPREP_SUMMARY            	c=10 μg/ml) was added. The analyses were done by Agilent 7890B gas
SP:SAMPLEPREP_SUMMARY            	chromatography (GC) coupled to Agilent 7200 auadrupole time-of-flight mass
SP:SAMPLEPREP_SUMMARY            	spectrometry (Q-TOF MS) (Agilent Technologies, Palo Alto, CA, USA). Injection
SP:SAMPLEPREP_SUMMARY            	volume 1 μL with 100:1 split on PTV at 70 °C, heating to 300 °C at 120 °C
SP:SAMPLEPREP_SUMMARY            	/min. Column: Zebron ZB- SemiVolatiles. Length: 20m, I.D. 0.18mm, film
SP:SAMPLEPREP_SUMMARY            	thickness: 0.18 μm. With initial Helium flow 1.2 mL/min, increasing to 2.4
SP:SAMPLEPREP_SUMMARY            	mL/min after 16 mins. Oven temperature program: 50 °C (5 min), then to 270°C
SP:SAMPLEPREP_SUMMARY            	at 20 °/min and then to 300 at 40 °/min (5 min). EI source: 250 °C, 70 eV
SP:SAMPLEPREP_SUMMARY            	electron energy, 35μA emission, solvent delay 3 min. Mass range 55 to 650 amu,
SP:SAMPLEPREP_SUMMARY            	acquisition rate 5 spectra/s, acquisition time 200 ms/spectrum. Quad at 150 °C,
SP:SAMPLEPREP_SUMMARY            	1.5 mL/min N2 collision flow, aux-2 temperature: 280 °C. Calibration curves
SP:SAMPLEPREP_SUMMARY            	were constructed using alanine, citric acid, fumaric acid, glutamic acid,
SP:SAMPLEPREP_SUMMARY            	glycine, lactic acid, malic acid, 2-hydroxybutyric acid, 3-hydroxybutyric acid,
SP:SAMPLEPREP_SUMMARY            	linoleic acid, oleic acid, palmitic acid, stearic acid, cholesterol, fructose,
SP:SAMPLEPREP_SUMMARY            	glutamine, indole-3-propionic acid, isoleucine, leucine, proline, succinic acid,
SP:SAMPLEPREP_SUMMARY            	valine, asparagine, aspartic acid, arachidonic acid, glycerol-3-phosphate,
SP:SAMPLEPREP_SUMMARY            	lysine, methionine, ornithine, phenylalanine, serine and threonine purchased
SP:SAMPLEPREP_SUMMARY            	from Sigma-Aldrich (St. Louis, MO, USA) at concentration range of 0.1 to 80
SP:SAMPLEPREP_SUMMARY            	μg/ml. An aliquot of each sample was collected and pooled and used as quality
SP:SAMPLEPREP_SUMMARY            	control samples, together with National Institute of Standards and Technology
SP:SAMPLEPREP_SUMMARY            	(NIST) CRM1950 serum sample, an in-house pooled serum sample. The relative
SP:SAMPLEPREP_SUMMARY            	standard deviation of the concentrations was on average 16% for the pooled QC
SP:SAMPLEPREP_SUMMARY            	samples, 10% for the NIST samples. Analysis of serum bile acids and serum
SP:SAMPLEPREP_SUMMARY            	semipolar metabolites The sample preparation procedure was performed as
SP:SAMPLEPREP_SUMMARY            	described previously 80 . The plate was preconditioned with 450 μL acetonitrile
SP:SAMPLEPREP_SUMMARY            	before the addition of 100 μL of sample and 10 μL of PFAS and BA internal
SP:SAMPLEPREP_SUMMARY            	standard mixture (200 ng/mL and 1000 ng/mL respectively). Thereafter, 450 μL of
SP:SAMPLEPREP_SUMMARY            	acetonitrile containing 1% formic acid were added to each well and the samples
SP:SAMPLEPREP_SUMMARY            	extracted using a 10” vacuum manifold. The eluate was evaporated to dryness
SP:SAMPLEPREP_SUMMARY            	under nitrogen gas flow and reconstituted to 80 μL of MeOH/2 mM aqueous NH4AC.
SP:SAMPLEPREP_SUMMARY            	Chromatographic separation was carried out using an Acquity UPLC BEH C18 column
SP:SAMPLEPREP_SUMMARY            	(100 mm × 2.1 mm i.d., 1.7 μm particle size), fitted with a C18 precolumn
SP:SAMPLEPREP_SUMMARY            	(Waters Corporation, Wexford, Ireland). Mobile phase A consisted of H2O:MeOH
SP:SAMPLEPREP_SUMMARY            	(v/v 70:30) and mobile phase B of MeOH with both phases containing 2mM ammonium
SP:SAMPLEPREP_SUMMARY            	acetate as an ionization agent. The flow rate was set at 0.4 mLmin-1 with the
SP:SAMPLEPREP_SUMMARY            	elution gradient as follows: 0-1.5 min, mobile phase B was increased from 5% to
SP:SAMPLEPREP_SUMMARY            	30%; 1.5-4.5 min, mobile phase B increased to 70%; 4.5-7.5 min, mobile phase B
SP:SAMPLEPREP_SUMMARY            	increased to 100% and held for 5.5 min. A post-time of 5 min was used to regain
SP:SAMPLEPREP_SUMMARY            	the initial conditions for the next analysis. The total run time per sample was
SP:SAMPLEPREP_SUMMARY            	18 min. The dual ESI ionization source was settings were as follows: capillary
SP:SAMPLEPREP_SUMMARY            	voltage was 4.5 kV, nozzle voltage 1500 V, N2 pressure in the nebulized was 21
SP:SAMPLEPREP_SUMMARY            	psi and the N2 flow rate and temperature as sheath gas was 11 L min-1 and 379
SP:SAMPLEPREP_SUMMARY            	°C, respectively. In order to obtain accurate mass spectra in MS scan, the m/z
SP:SAMPLEPREP_SUMMARY            	range was set to 100-1700 in negative ion mode. MassHunter B.06.01 software
SP:SAMPLEPREP_SUMMARY            	(Agilent Technologies, Santa Clara, CA, USA) was used for all data acquisition.
SP:SAMPLEPREP_SUMMARY            	Identification of compounds was done by in-house spectral library using MS (and
SP:SAMPLEPREP_SUMMARY            	retention time), MS/MS information. Quantitation was based on a matrix matched
SP:SAMPLEPREP_SUMMARY            	calibration curve spiked with native compounds. The calibration curve consisted
SP:SAMPLEPREP_SUMMARY            	of concentrations ranging from 0 – 1600 ng mL -1 for BAs. The RSD for the BAs
SP:SAMPLEPREP_SUMMARY            	was on average 17.8 % for the QC samples and 19.4 % for the NIST samples.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The plate was preconditioned with 450 μL acetonitrile before the addition of
CH:CHROMATOGRAPHY_SUMMARY        	100 μL of sample and 10 μL of PFAS and BA internal standard mixture (200 ng/mL
CH:CHROMATOGRAPHY_SUMMARY        	and 1000 ng/mL respectively). Thereafter, 450 μL of acetonitrile containing 1%
CH:CHROMATOGRAPHY_SUMMARY        	formic acid were added to each well and the samples extracted using a 10”
CH:CHROMATOGRAPHY_SUMMARY        	vacuum manifold. The eluate evaporated to dryness under nitrogen gas flow and
CH:CHROMATOGRAPHY_SUMMARY        	reconstituted to 80 μL of MeOH/2 mM aqueous NH4AC. Chromatographic separation
CH:CHROMATOGRAPHY_SUMMARY        	was carried out using an Acquity UPLC BEH C18 column (100 mm × 2.1 mm i.d., 1.7
CH:CHROMATOGRAPHY_SUMMARY        	μm particle size), fitted with a C18 precolumn (Waters Corporation, Wexford,
CH:CHROMATOGRAPHY_SUMMARY        	Ireland). Mobile phase A consisted of H2O:MeOH (v/v 70:30) and mobile phase B of
CH:CHROMATOGRAPHY_SUMMARY        	MeOH with both phases containing 2mM ammonium acetate as an ionization agent.
CH:CHROMATOGRAPHY_SUMMARY        	The flow rate was set at 0.4 mLmin-1 with the elution gradient as follows: 0-1.5
CH:CHROMATOGRAPHY_SUMMARY        	min, mobile phase B was increased from 5% to 30%; 1.5-4.5 min, mobile phase B
CH:CHROMATOGRAPHY_SUMMARY        	increased to 70%; 4.5-7.5 min, mobile phase B increased to 100% and held for 5.5
CH:CHROMATOGRAPHY_SUMMARY        	min. A post-time of 5 min was used to regain the initial conditions for the next
CH:CHROMATOGRAPHY_SUMMARY        	analysis. The total run time per sample was 18 min. The dual ESI ionization
CH:CHROMATOGRAPHY_SUMMARY        	source was settings were as follows: capillary voltage was 4.5 kV, nozzle
CH:CHROMATOGRAPHY_SUMMARY        	voltage 1500 V, N2 pressure in the nebulized was 21 psi and the N2 flow rate and
CH:CHROMATOGRAPHY_SUMMARY        	temperature as sheath gas was 11 L min-1 and 379 °C, respectively.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	70% water/30% methanol
CH:SOLVENT_B                     	100% methanol
CH:FLOW_GRADIENT                 	The elution gradient was as follows: 0-1.5 min, mobile phase B was increased
CH:FLOW_GRADIENT                 	from 5% to 30%; 1.5-4.5 min, mobile phase B increased to 70%; 4.5-7.5 min,
CH:FLOW_GRADIENT                 	mobile phase B increased to 100% and held for 5.5 min. A post-time of 5 min was
CH:FLOW_GRADIENT                 	used to regain the initial conditions for the next analysis. The total run time
CH:FLOW_GRADIENT                 	per sample was 18 min.
CH:FLOW_RATE                     	0.4ml/min
CH:COLUMN_TEMPERATURE            	70
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 7200 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	MassHunter B.06.01 software (Agilent Technologies, Santa Clara, CA, USA) was
MS:MS_COMMENTS                   	used for all data acquisition. Identification of compounds was done by in-house
MS:MS_COMMENTS                   	spectral library using MS (and retention time), MS/MS information. Quantitation
MS:MS_COMMENTS                   	was based on a matrix matched calibration curve spiked with native compounds.
MS:MS_COMMENTS                   	The calibration curve consisted of concentrations ranging from 0 – 1600 ng mL
MS:MS_COMMENTS                   	-1 for BAs. The RSD for the BAs was on average 17.8 % for the QC samples and
MS:MS_COMMENTS                   	19.4 % for the NIST samples.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Raw output from software
MS_METABOLITE_DATA_START
Samples	sample_0001	sample_0002	sample_0003	sample_0004	sample_0005	sample_0006	sample_0007	sample_0008	sample_0009	sample_0010	sample_0011	sample_0012	sample_0013	sample_0014	sample_0015	sample_0016	sample_0017	sample_0018	sample_0019	sample_0020	sample_0021	sample_0022	sample_0023	sample_0024	sample_0025	sample_0026	sample_0027	sample_0028	sample_0029	sample_0030	sample_0031	sample_0032	sample_0033	sample_0034	sample_0035	sample_0036	sample_0037	sample_0038	sample_0039	sample_0040	sample_0041	sample_0042	sample_0043	sample_0044	sample_0045	sample_0046	sample_0047	sample_0048	sample_0049	sample_0050	sample_0051	sample_0052	sample_0053	sample_0054	sample_0055	sample_0056	sample_0057	sample_0058	sample_0059	sample_0060	sample_0061	sample_0062	sample_0063	sample_0064	sample_0065	sample_0066	sample_0067	sample_0068	sample_0069	sample_0070	sample_0071	sample_0072	sample_0073	sample_0074	sample_0075	sample_0076	sample_0077	sample_0078	sample_0079	sample_0080	sample_0081	sample_0082	sample_0083	sample_0084	sample_0085	sample_0086	sample_0087	sample_0088	sample_0089	sample_0090	sample_0091	sample_0092	sample_0093	sample_0094	sample_0095	sample_0096	sample_0097	sample_0098	sample_0099	sample_0100	sample_0101	sample_0102	sample_0103	sample_0104	sample_0105	sample_0106	sample_0107	sample_0108	sample_0109	sample_0110	sample_0111	sample_0112	sample_0113	sample_0114	sample_0115	sample_0116	sample_0117	sample_0118	sample_0119	sample_0120	sample_0121	sample_0122	sample_0123	sample_0124	sample_0125	sample_0126	sample_0127	sample_0128	sample_0129	sample_0130	sample_0131	sample_0132	sample_0133	sample_0134	sample_0135	sample_0136	sample_0137	sample_0138	sample_0139	sample_0140	sample_0141	sample_0142	sample_0143	sample_0144	sample_0145	sample_0146	sample_0147	sample_0148
Factors	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy	Category:1 - Healthy	Category:2 - Anorexia	Category:2 - Anorexia	Category:2 - Anorexia	Category:1 - Healthy
2-hydroxybutyric acid	4.89191885525841	6.13887046292535	7.11191970795621	2.81217361298886	5.15027570640225	2.64728301822374	2.91169396344425	4.16033837620419	3.83147234817234	2.41174870672487	2.19467695199965	1.74706412280186	3.17667174564069	1.87378825745524	4.43717613368699	5.19525539933749	4.69964339155411	4.28643138538827	7.97208498290295	1.66358493677424	2.67524244282176	5.42238848383186	5.62464265289306	4.39614577944939	3.06788213726091	5.47902429796997	4.24320873133585	11.0396714300964	6.98792146669429	4.86921846645085	6.84520676139723	2.47678618453847	7.39508796343515	2.62513189905199	3.40961940321606	15.2622681502214	4.00473794438665	9.7639975178894	5.59559148700421	7.18852051083125	5.11126489678696	5.42321094122771	7.21873347836999	4.77277939717329	2.48311828081291	8.08384683447169	8.6897956351923	7.32829665365317	0	5.89965060036992	4.0656759209283	6.47980247474233	10.0172154160473	0.27328640849758	4.00277518896765	3.03987742743518	2.5203472508436	9.54216017387801	10.0805973359556	7.83293465857152	8.72204812850942	7.6952892762583	8.89701900891501	5.64900243851502	13.6916230872476	7.66931984584609	3.14725393928884	6.79703092277061	7.5483910828814	7.34972975283133	4.58878543164377	2.4190262765545	6.81279539098969	3.77329988013446	7.96123576132616	10.2701959761852	16.1323636714952	9.13262364768064	14.7941689529862	12.698355621892	13.8352737624229	9.38805738541107	6.12887705306865	5.98749878724625	10.5518082355545	3.45361524314689	3.26519248614336	1.42449269802849	9.11001897473179	2.46736515862683	6.37921086357078	2.07791305245722	11.1831544386281	4.18423441877925	14.4780025975048	5.73369518026438	3.95469474304944	8.7134426549585	2.20296066602679	2.52693385626075	6.21506896939957	6.56301371359533	5.44747495255001	3.51040327953181	4.83199432473835	5.32233431272533	3.90946418928038	7.23924163729378	3.08188701215162	5.48569542352501	5.18159101591914	4.28320134630764	3.13124079351856	2.55670418675197	7.40779989420714	5.48811281192422	5.18855146485434	8.18901817121171	0.516037383093499	12.551962875843	10.47042007424	19.3473919866264	5.64546880251434	5.78526652181979	3.88774830272926	5.20533675407849	8.44922867989749	3.68394691329977	3.05027972352295	2.96943413008614	5.32156518085879	13.3777689020102	6.74008655292765	5.20185844218818	8.54924875047552	6.39312508801455	10.3955014774752	18.5648749374044	13.6901064720902	5.12349541138474	11.5171053597681	19.8832035189739	8.53447482111711	10.5459739702325	7.59069617646245	12.3665397425005	6.63489922826683	2.30220543784945
3-hydroxybutyric acid	1.32496017606371	2.50351490652756	1.6502191734348	3.8212617764431	4.62829299620499	0.529631223939599	0.625700926571836	1.69578733028493	0.317461899312353	1.13031995022196	0.202790291943039	0.226094420008497	0.609464211844113	8.86006069576621	6.48210873057156	1.04458296894918	1.0962268493608	0.549957210875885	3.81877578838661	0.396127461776122	0.266740712825028	1.8385084411097	1.88735444662313	1.10534984290242	1.23256648421613	1.69252640293018	2.32234759067423	6.66244006696563	1.90376419486692	0.341549537925188	1.11476716318611	0.395857034619554	3.45094844646296	0.454581361385889	1.24923905172308	22.2644460549474	0.762449952424413	5.46350798310912	0.663921019853174	6.49622656372725	1.66615848510448	0.634166934800837	2.75944179227768	2.18251836727247	0.494535542284512	6.44650225535473	0.840944181001724	0.958641407522948	0.565285425776109	38.8398038144441	0.49893230367733	0.63967010091447	0.533364209201884	0.668854558506993	1.57233003715916	0.522061022510572	0.827310808275246	22.6922560006042	0.563030452698996	15.1179572203766	2.1423192763637	2.11441991461557	11.2250470461556	5.5561589615879	9.11972479707681	0.817585448088069	0.987042955379131	1.60669990075703	1.05924870540316	1.21516210999298	0.566138644434109	0.827259831348627	0.885648163791285	0.83567135113058	1.33408973396076	6.50908815476296	4.39296273428535	3.52071281106534	1.55875676893264	5.57994593485657	22.977706840833	6.6990037485209	3.55528019096168	0.965542479437119	3.38048146020156	0.375221294536898	4.02150032006303	0.272087285398517	5.6432553693283	1.68473575537339	1.6585345056517	0.251183968932974	3.67357305616876	0.248844850206669	12.1069586657907	0.458242764263381	1.103552342144	6.46097308585809	0.502153529330824	1.6753882384946	1.36727676395001	0.833973389823272	0.847464718987387	0.69945371855985	1.87128708885204	0.753762897194213	0.216461131684746	2.07193507723687	2.24739591800061	0.654376377634366	0.81487619850371	0.942938605176992	0.836169972266471	0.349728046936908	7.43388438094968	3.3820817767914	0.890416840523554	3.04700651598556	1.17128586693653	7.51594865495503	19.4397159653992	35.3295045095206	0.978961778460308	0.543080307676406	1.66096183652885	1.74628137601093	5.11088886388698	0.606090432955974	2.25061192749465	0.97932946100129	1.03119707475077	1.81874703593145	7.27713353364028	0.900795370130894	9.68677759737894	2.74600931852561	8.99426573832804	56.5226556244168	39.6456151656874	1.0501768628586	4.67387483331957	30.7520349094143	3.88452792309817	1.94375531976905	11.1872811388203	19.017381035761	6.43715107038912	0.484224399121212
Alanine	19.6888420002857	24.3481555197674	37.6530384238594	20.6895445708294	21.5055137017211	37.1246028817843	25.6261525858687	20.0828074300781	30.6018074697475	23.6211196275655	25.9081834211683	22.7278241538812	23.1059620898907	23.4441237772995	20.3813950288879	24.5787759394149	17.1651353430723	25.0860210683269	17.800124240036	24.4607180841064	25.1765012676834	23.4738151978443	29.5070075455415	17.9714288166026	23.2266143018488	31.0767489055327	30.463175556811	23.9827274344009	33.4747958433465	35.2894075033788	35.711980041389	31.7116305440485	28.3025071295066	20.9190905608801	26.4538745772555	25.7303528340725	30.3025914720088	20.2002073334216	29.1168733534426	22.6535915134207	34.0036210439543	38.873709484692	26.9624242141202	23.2475949490864	33.5391388056085	22.7952158414973	36.0091132514061	26.5866953947755	30.5159567211663	15.4616421153503	33.2542984277527	58.4503595592263	26.0286621322294	32.6025152645581	22.8772730515297	38.6550605276609	22.3033056563008	25.6911120493561	26.8117038331286	21.9166606568843	29.3276234571135	38.1041479775096	25.9908649339052	24.0358847558658	30.4446972378435	25.6325676538494	23.0995295404602	26.7168709963532	24.2445438627179	31.8808231754481	52.7752812089622	35.7884470511458	36.4067129096836	32.3433391412596	56.676955789292	42.695503725179	26.3693215086852	21.1549754192879	31.7561304646424	22.513023042738	21.1077204667638	23.3036831605888	19.3539371597418	36.9123862934455	26.6691010138637	21.1814109657698	26.6879518733929	30.4932878579007	19.6106075006816	30.5681197232787	23.9763823262432	45.3793119720055	31.1068485914219	33.9393352690524	28.4499216394938	58.0547688499035	24.7147651308265	27.6540248821715	30.5681366429991	56.757797677341	79.8088567418922	32.4862403046354	40.2750813113779	31.3919116814612	20.7338224049083	33.1895540847963	34.2871493039556	44.2007981545021	36.4344114788471	37.9978261200774	26.0063740747593	34.0966295033745	46.0124201476234	32.0743893579581	20.4089598446743	31.0749314921705	46.5454968711742	26.7620136389101	29.1271581641775	25.6626914365595	26.784671318754	24.0257433067738	25.8257379337529	56.1579639832182	33.2747752154598	39.0562974808087	20.9853840276299	34.2607384322851	18.8237960289936	36.4519826338045	27.4307247175777	24.2080715479599	35.0802751056696	24.9870061935622	30.0184571474415	19.182036210298	26.201319282561	16.9594938928114	20.9419537010427	27.0881986783146	25.8787174635749	27.5157050390395	20.2181800200884	25.8808989438383	19.3747057564955	22.643827857109	28.2923602797616	31.8145713788252
Asparagine	6.80897178412834	6.8074819216866	7.8509969804792	6.9748798441429	6.38933866607999	6.93242362674953	7.04412226174759	6.18022113019823	6.01834185352258	6.23077100069658	5.92841305923131	7.43098218077378	6.39127886601753	6.60980146018923	5.48194954265464	6.09583898244148	5.40519337747886	5.91879372985882	5.45385200198085	5.42938267365016	6.75146682886417	7.02957472446037	6.79969064994014	5.88848843561954	5.55513285144545	7.3977474938397	6.95220073833091	5.78071174411763	6.15485723988033	6.18830060197068	5.95471796292179	6.36453000917403	5.49547948022607	5.57879057004217	5.81019743119736	5.3526486588658	5.98549593172623	5.79920699750812	6.62035656980234	5.21689522667066	6.08741833555879	7.96405306409078	5.49756380203439	5.22416423999692	5.19306099827953	5.43401672807228	5.2130408910956	5.95235865028499	5.69731906984497	5.00538373752291	7.07631774356122	7.6064956244413	6.90666783723931	4.43924758031675	6.28373593986195	4.95110670777248	5.5272556007746	6.24858981598198	5.63952566025008	5.93196815070987	5.32932031416296	0	6.04713134411257	4.93846793440692	5.65501703026315	5.23652225722824	5.74021281555453	6.75606614118464	5.82210201309282	6.13504901422227	6.02912005701361	7.25367762155061	5.50909705840021	6.90397273208901	6.57537440784779	6.79025564135979	5.24265509903342	6.11947412147847	5.33588225366939	4.67363295066424	6.21546482431829	5.65279332314217	6.10894764352549	5.83793989447293	4.40219580325697	7.79783256002663	8.95184745573483	6.36788472345734	6.60967873164181	6.05201353320658	6.01235502278115	6.28703132016299	6.89574536643511	6.92867330975594	6.51943363109745	6.93374681583946	7.84548792247573	8.76221066559809	6.77429580128666	8.59951235657215	6.93033211329326	6.79396458047949	7.39725516461812	5.89476881153486	5.66839832462605	6.0834195958345	6.17774437173642	5.57315885591639	7.63197415240844	6.58534357039439	7.88236406924139	9.3087845234033	6.50201218342893	6.72416837776201	5.33583033800917	6.76291774090957	7.97959031926478	6.75438986235504	6.9327978306258	6.46612072207832	6.35040484917357	5.71542228034505	7.42780252857425	7.42320918614015	6.65303454633874	5.79512375574875	6.19830040437773	6.1908264817568	5.87471362553755	6.29968198256784	4.95769080814263	4.8121445109155	5.4029564406117	5.28212789041616	4.96341702686427	6.35842181058475	7.77002345328091	5.5303653907618	5.4796286925747	6.31932158919455	6.9953096610154	5.30376834769733	6.15882756290245	5.52608416344188	5.23115527322841	5.72030692509601	6.05287886784647	5.83813109884002
Aspartic acid	3.36414045178722	2.50485015842745	2.31751447950318	2.43468121195822	2.67182090237598	2.16865266974033	2.02278940300228	3.07374234026849	2.42537666928629	3.32037593079815	2.18864959828541	2.85674384366762	2.36659589546133	2.55925531328434	1.87156389145056	2.22786061161333	1.97087478462914	2.28666051096011	2.11276547264003	1.71627700361078	2.29092474756395	2.41095407873237	2.06743039960135	1.86121971974586	2.28974526385842	2.17478386576615	2.27154754849537	2.81330455730889	2.37995304503194	1.91750369134162	2.24532447130837	2.15430012269599	2.12068667070359	2.32742181864129	2.75243740575138	2.33677611012369	2.57582896897906	2.18748005546174	2.88016390350393	2.23809331556009	3.22673359365083	2.62743113739357	2.40529196615143	2.94396943396807	2.41380795662573	2.40312700759139	2.67458085929244	2.34021015033082	2.90986486580342	1.94440340925866	1.97826117051381	1.59012245885513	2.34649204187642	2.23619002677859	2.31241423724357	2.13193956582468	2.08739400329894	2.63257913758207	2.56856999664114	2.22625011807308	1.89241494130971	2.5652062219806	2.115569590107	1.89069368238987	2.76212749682645	2.01356388292272	1.89185705576247	1.89321122177495	2.35414500831952	2.29562912093469	2.3703246827421	2.40383802942857	2.51411321709469	2.57013347819577	2.66030852846773	2.33182793672673	2.10500751951251	2.18079555331945	2.73013461047496	2.49497523479412	2.33170288974152	2.52498109281523	1.66644239372047	1.70015920897879	2.13927758131798	2.74288336898255	2.92911126411554	2.30553558789925	2.77638003331869	1.75800123323078	2.91398159163356	2.44544129636988	3.36705956099411	2.66651724376332	2.42838749211276	3.08134054203109	1.93182079901606	2.3214845911883	3.79079382419222	2.496156073618	2.95030061885178	2.12081084808696	2.81235636310074	2.66597588086813	2.40455784565287	3.93108448729184	2.20688880883017	2.57162164135446	2.64099348329204	1.83352724023158	2.16953290351831	3.28528723284852	2.5493271711689	2.14481669101575	2.88012262317934	2.52116173267281	2.96585234115838	2.85962548334569	1.97719435281641	2.80978191494729	2.59363784158891	2.46866953482961	2.48353703075988	2.57788406815951	2.15946790927557	1.94765638678667	2.52032875275295	1.98454595191162	2.24016174006703	2.47939173266584	2.41870887696753	2.19419168158373	2.48434461852718	2.47416593447952	2.59643545188011	2.16024529487957	2.45573011463719	2.30697151532762	2.26950433152227	2.19958168449703	1.726331084305	1.90520904780966	1.9274035508483	2.33297775779234	1.66625233281307	2.08939525361666	2.18369549810305	2.29460606344121
Citric acid	10.6555257615422	14.5488757508009	11.5776783782727	16.7481410861365	18.2543309225602	19.4501711932188	13.8670083367182	11.4486865631584	13.2378883633307	14.8809901153271	11.42975247815	9.62315921164839	15.5211243315158	19.0879999659799	18.4810975559966	13.7641824642279	12.9899815456658	13.654387842552	16.150367084807	10.84492245571	8.8840668345906	10.104270139529	16.7316232081978	10.9029130593045	10.2326251724251	13.2141154343493	13.0528866153062	15.5256977245781	12.0382579755043	11.8389677725025	13.1904739069722	13.0947281671189	11.9370135488791	10.0237370535175	11.9464716755892	16.8270405336883	10.1707790272337	12.6600041430978	10.5613853883847	18.231547944456	10.7254437148881	11.3768722392588	11.4061274057786	13.0322157715144	12.3479413693479	15.4001122816229	12.7549861296135	12.1413752119281	13.4363603883469	17.3349981772477	10.1979774778452	13.3115816784782	8.43529182051122	12.0838800560482	8.43752857878456	9.07927303675642	8.79251345547638	13.9776518808533	8.536220847108	11.9396380475037	11.0514821917234	13.0562070459449	11.1147015586183	10.9498331886648	12.0852815521198	9.14402987577921	10.0587133118412	17.9317858802656	10.822502302475	9.5805099576262	10.2573817544322	14.401147008045	8.16808937448902	16.5416830770685	11.909351410036	13.4625171540899	13.9758938530309	14.4724952925797	12.0769701599164	14.0848120011719	14.6803084231143	12.695137565827	16.7854060196847	10.2002074333722	15.4018314282298	9.21346132087125	13.8348353071763	8.55192998027296	12.924173008082	13.9565607573041	9.17438834731565	11.0658056668669	14.4494405272144	8.78249419363704	16.2879072545422	9.41713084153483	12.679166647459	11.3550997765938	9.25423054492727	9.06132473337361	10.9639185730117	9.1804106141165	11.7801258732167	10.6539412662473	11.0600946713341	10.0419629313697	9.19795435987821	10.1766328922483	10.1682734653994	9.8249309409921	11.1854679269842	11.4084925860633	10.7047190026289	11.0696799415186	13.6669649344899	12.8933803105549	14.7930085338239	13.279265575559	9.99818340406528	16.5096056471915	15.4674020263806	16.6420181001112	9.53737146817542	11.4727364018906	11.7941546143786	10.0938507431841	9.91858394882271	12.6257143102058	11.4922114810179	9.89865807063506	8.9121216768968	12.6662533673227	12.6953093150496	12.707677267134	13.6870374894576	10.886649420041	10.4738908763872	12.8192070265642	15.0378643345819	11.4803449341689	15.6472907284713	16.6428670699337	10.3736366488735	15.0901710835484	12.0884774460155	12.4598943423881	12.8688109147185	7.68229861396522
Decanoic acid	0.329163003720947	0.425874292948243	0.642084300062031	0.507970948703517	0.28466631804372	0.487617752041508	0.340164609120349	0.544600732274128	0.657446745147882	0.243666969818678	0.182588962802087	0.35163099562544	0.235664252651197	0.569338199209692	0.51016046626138	0.377958226079408	0.535802736787053	0.454706475095901	0.96068320638439	0.09679643849469	0.079043149872806	0.352563030299571	0.888073688566887	0.435533439944135	0.035259082485942	0.816552322201404	0.250899613145529	0.376607108846807	0.322017286658845	0.808169406302119	0.575988132438895	0.199174982290091	0.739778863634547	0.281361416000504	0.548872566575073	1.05444756863379	0.323336457435839	0.992355669669758	0	0.523444798023102	0.487559783862802	0.282348960078609	0.464673159998656	0.671709642172484	0.902991958174789	0.936683391729829	0.213623688892766	0.431712467997352	0.594429331323647	0.854530208551561	0.334997325751421	0.918066551159798	0.34412302496062	0.432303251166809	0.592686677032568	0.194240050360353	0.357455051572838	0.699633749449147	0.643723754217983	0.685503064503569	1.10886059149324	0.356671577569197	1.20877428032591	0.591312331572286	0.573550359735398	0.860326180708868	0.538486106841817	0.906424013852098	1.57436866184328	1.09127129677675	0.790840408612125	1.05400785770947	0.979715638564208	1.58693230575979	1.80368636321787	0.598721180099091	1.09055229864878	1.5219465229423	2.37795283083726	1.33606851583841	1.51205613565257	1.17337503608693	0.42599926461539	0.502429926666963	0.721616420313439	0.730209354590803	1.73572023758816	0.502179832979838	0.491184610785227	0.540050214394656	0.731835180405213	0.717197931669031	1.17063821849561	0.658454633951219	1.03184186661847	0.572323885223378	0.530571954660831	0.815709669829326	0.543574826575806	0.547606451922237	1.1558733264096	0.859246558502207	0.382493645669499	0.529037870937642	0.999154388800176	0.560733747486999	0.533597504193933	0.301391965247651	0.276053524709025	0.501842882599459	1.11148387224816	1.04351318376628	0.835374079915153	0.310383294272493	1.01216520390333	1.06870535387368	0.775740445210661	0.640864039977464	0.309943914468358	0.510937760042422	0.574454118103406	0.658574241588327	0.411997474041995	0.30748852586802	0.473634961945734	1.20422428470722	1.19792943146162	1.01697447564692	1.18669906707633	0.464873457407654	0.78727661633187	0.759499044580065	1.12327387338196	0.860697057133475	1.02029444603711	0.468306308049334	0.505970744744579	0.544763820887165	0.664660685000857	0.865514348221633	0.296117718724661	0.881916213548482	0.74364647230068	0.724776187081709	0.655423278531524	0.593703970789478	0.989227608129308	0.632691391987567
Fructose	1.09997640185815	1.45637209991129	1.06362991689866	1.41534291275652	1.6333061978331	1.74374482175078	1.24582223372668	1.58566251849797	3.35848914369905	1.79930118025778	1.76009911189654	1.424774718337	2.12698261401777	1.18925128045999	1.2534921314511	1.68788144998294	1.75082302176789	1.65203616083686	0.360231819961733	1.94273999895808	11.3906358636035	1.31777313128931	1.23538922998584	1.39535025171265	1.58946540028675	0.957120224027472	1.12615330784306	1.3887959670926	1.0209573113767	1.05040832585991	1.55217530578455	1.19833623749549	1.12713724927353	1.35264601911031	1.06068850119387	1.28449009756401	1.64839154350062	1.12452214738488	1.09921636939642	0.954494404935246	0.995768300606187	1.29721424875499	1.07630260953738	1.54137883691022	1.60113075854868	1.27793435497333	0.686054133295009	0.683079923371251	1.35660358375716	0.942318921056256	1.31622563778227	12.2591008988788	1.32799582417309	1.10935361108319	1.26473028549522	2.41871556037654	1.18687123705681	0.848298224793727	1.25411896239031	0.983887553516316	1.23085057309966	2.33565877174058	1.14349079384417	1.55004141001792	1.74867284739262	1.36225876372886	1.65365585124706	1.41264424947366	1.45567941320644	1.10023969548691	1.66968471041484	2.10908445802929	1.46484467592647	1.53354969773687	1.2001624250562	1.96261122823495	2.63321359563211	1.4855423313635	2.2790303668368	1.96546272007336	1.08305640294423	1.85356123844558	1.42577001270186	1.14773566130743	1.50852469521053	2.63571151051377	1.64795027490247	1.56133105390986	1.37086117103219	1.895918862863	1.73619411216565	0.429248659220698	2.77246074124045	2.52359254369979	1.85367175755905	1.68652834529135	1.83472816025237	1.76621386860085	1.57741145842323	1.46705948706977	0.635967119457077	1.28275354648	2.7985414237977	1.29476082048948	1.45833636813802	1.77277908951492	1.33658164778689	1.34577273163184	2.10824536085742	2.0883186881577	0.407535041820156	1.44884792948376	1.71345541843255	2.1774307084322	2.65263203937103	1.67898931997514	1.71632815335281	2.42682811866713	1.95293959970324	1.65705087284203	1.31878481465712	1.44609661592605	1.70141645386106	8.56961745562387	1.27532460350372	1.37531229121642	1.73889557887696	1.35120570217082	1.86937645605312	1.62146271210617	1.18523948352154	9.18408175439713	3.66199452430773	1.90889772350446	2.44216962992545	1.59982264741995	0.834940000743701	1.18006978809084	1.3140545860625	0.877885218650417	2.13666541000217	0.937205563740218	0.817158846500301	1.69375519500585	0.730963445441009	0.984085104526056	0.895204927149525	0.864971300691342
Fumaric acid	0.183632864749062	0.340962876715769	0.267975016420291	0.378855625218761	0.355259889371035	0.295831860005584	0.32182156071888	0.322374661579754	0.389612826331245	0.269824759286376	0.295328294400463	0.243198212361276	0.278543465912483	0.595660970160981	0.457547227400791	0.408743815556234	0.43450493264526	0.360599831938191	0.529047505524961	0.330321219258399	0.207592062008274	0.23950208721156	0.344806839133836	0.168174929685145	0.270984560177994	0.3313976633675	0.33392708307847	0.402417876629539	0.087962215065311	0.32197562719483	0.402650382581484	0.273207616674933	0.412338000454627	0.330943638795068	0.283819064374725	0.629067956312245	0.571548049836971	0.646809157178076	0.333387706001408	0.458243316536159	0.151431085950848	0.197437516783194	0.175346804642083	0.238620290030882	0.270165327335353	0.268904054214525	0.346891109261667	0.267424509148254	0.267978315051254	0.179924047647345	0.308206731871095	0.272737520713487	0.293332761604807	0.39357928258649	0.284805786663512	0.361467207133977	0.344052613506129	0.655251992175245	0.299373120943828	0.696957563047603	0.18281355329856	0.279178324974335	0.24839357778856	0.21137284758329	0.243908690854105	0.208340753821091	0.229879189030038	0.267737888529114	0.236609672850107	0.230196499013904	0.158069700265405	0.264204044760406	0.262583761733065	0.282006014998447	0.101014223048528	0.417121263772341	0.388444489477347	0.574667734199639	0.350138313008738	0.491134572442087	0.534109338792106	0.448993040002223	0.424443307083746	0.489150079442141	0.521050448083771	0.260920496450573	0.234142540137494	0.19616571682544	0.259935717315783	0.249996443350435	0.243146027573735	0.236888678186969	0.389813488286337	0.313781583078871	0.492037411133514	0.236362281162597	0.29444240657596	0.404344770759165	0.27556700925719	0.349792760862886	0.382957499517616	0.25635991584283	0.3211203069281	0.307656544045386	0.342263842041751	0.08318442355218	0.222489837002809	0.571000569662032	0.103695412103752	0.419175844679612	0.312273627611623	0.337207748211428	0.341913212866683	0.283497914016579	0.361988115173704	0.472691365562647	0.376733119362312	0.389432284792262	0.328293481787257	0.462785129796195	0.539828432274247	0.657631425569383	0.471545039409524	0.45458900803662	0.371515834333747	0.569524374026741	0.53981253257525	0.531350551736124	0.376542961152069	0.422225287628281	0.399672182590709	0.779411245115366	0.57886626261832	0.436763561771951	0.536844746251932	0.213194774471425	0.285230394591696	0.450259405645048	0.479906148680403	0.383762384823828	0.421769941568424	0.560903530091069	0.305971006698866	0.452485347760469	0.586002935937094	0.499633176045422	0.496081302672591	0.272372174636804
Glutamic acid	10.0885597552038	4.37170030268686	6.62145121485361	2.75723282374759	5.61348385465595	3.0798150330544	2.2930533537609	6.12439008228362	5.66101911749294	6.13827935204843	3.33771174003582	4.02082796830713	4.76552248354895	5.02904821422556	2.11722276871969	3.26850050977417	1.83129735172756	4.03025372075207	6.05466464029451	2.23479874749645	4.39251278062186	9.28054408782143	2.67063443350606	1.81304244192512	3.24849736688486	3.29270853621741	2.87739274371279	2.92159251604468	4.87522848526316	4.62999540160329	5.16040652758725	2.49605240692051	4.82567882356808	7.6900864187971	4.93003223692966	4.22258299672753	5.04238839423208	4.66689246613865	4.1202983857234	10.3528657077393	7.11793105124748	3.85389369249149	4.5637977267518	6.42843294121788	4.56902901430749	3.37457732551824	3.99225069984129	4.74166056502535	4.83725898646731	4.19070624570168	2.89350052373061	4.26726889997207	6.93732200112708	4.46923032405264	7.03346161442557	4.16291762173825	3.2400034236428	4.64686593469797	6.54208639828308	5.45195991927138	7.42201337726428	7.46738730302388	5.06003030533454	3.40164203378093	8.91322936157801	4.17752186876565	3.42743603032465	2.66321111031437	5.2397523567365	5.94980555450625	4.99685375156098	3.71833601002856	9.16506479130833	5.27542595739844	5.40125370671816	9.63014572709933	3.4069445162152	3.37381636826414	6.16079263629722	3.13493312698269	4.30738737088014	6.43136143440463	3.13136278774744	5.32904445695255	4.01460196541427	5.65160506338632	4.09452485788477	2.9887108988974	3.37289954461718	2.03242430834469	5.35598494104388	2.77597719791199	7.33866811346295	5.89770727760447	6.10097196620544	6.18053554576535	3.13260800814446	5.59420247373805	9.1407175262789	3.58305908958015	6.0024427073204	3.12462866363916	6.0564312162744	3.50478147918868	3.79865094899894	7.36145054831762	4.30357386383691	8.2152823217824	4.82688187335799	3.13533732351324	2.25346045424612	5.96848016373679	4.97823496316336	5.31722039957744	6.16369792925556	3.49928933810446	4.57798640972972	7.06403406841087	2.83256724118707	6.42110431742991	5.09467761843496	4.11802644396493	5.79210219079864	5.66369541632535	4.40007224395102	2.89549723332482	5.71980492781494	6.26788003205529	4.79340716185113	7.88878430854377	4.35692285320666	5.00405272411283	5.81421840469237	5.05227742580023	6.07370064427275	3.14709544329482	5.97203622614452	6.58643221339554	3.33947382292024	3.36188384638679	2.56885087741521	4.49001047181832	3.43662377880461	5.78612677902175	2.17387089520703	4.33615810607994	5.5581635639308	5.78689318858739
Glutamine	40.9134420555097	33.5183890991852	34.2579788353824	41.0212721111285	32.0899402721668	59.2260327396415	38.0475904622216	14.2139600296385	16.4578797508955	9.9360281803338	23.3538647637268	40.9236699264416	36.6221193268916	45.9357661178729	34.2016241054605	25.4622651802883	20.2739781492799	56.1884995434681	0	10.3333432070941	31.8999987174492	30.9108358804064	46.2241838701303	32.3702796905191	15.860613991042	47.7050633440213	46.2511342966665	13.7088443018772	34.9773908097648	23.0629080324898	31.833875167797	38.7839044406334	9.8501124123968	34.1275321585891	20.6734795879592	8.94676439644399	0	0	25.8223212294074	14.3986666450099	29.6891215033124	52.0352515017076	25.247969355631	18.8986609567462	11.3684182017412	21.2973523465145	10.419022152258	15.9103209116277	8.89822402423366	0	36.5995425467264	44.8230594229198	26.4716422501541	54.3957025792999	39.7944771361927	8.70827312219043	15.0462200015955	12.5389188102783	12.4705381305141	8.27790105111742	19.8217907646802	39.6860612416727	25.9036111764313	17.8889860022844	8.32788047389625	15.656571905785	12.8269370016273	14.9678524365849	0	0	34.4537386679833	56.7819264401725	14.2865499084892	32.0891950146791	31.2978061604483	29.1780074535278	8.73616851625748	18.1293231677324	0	0	41.2485706435946	12.8519322820236	23.618856659611	15.3012043068032	21.5700667372769	25.1087851801705	47.3113556621704	21.2233385617233	24.1170358839636	14.1317842736016	30.6176665254802	22.241947755913	8.9326039105892	9.11890229526903	11.5309916622991	41.0946671494418	29.5588989744862	45.8312353862328	31.830301699391	49.8531404670177	16.8261194432763	8.25451708225287	12.2357091120759	13.0280401235855	8.86821625692793	9.56874517449951	23.4335179451413	8.77031644046646	8.85877631656107	12.3185914503928	51.8470974587764	33.5903111921463	27.2469226879797	25.1800449094837	0	16.4383114905533	24.0299993905741	18.5436641377784	19.4323275797901	24.4143070779236	15.5465317551493	14.0566468954195	34.79403810651	39.0071680696691	13.8286224514458	16.1025586314811	10.1770931904186	15.9755618056921	10.3889134735352	10.8051958924339	8.00786393908372	0	9.03583625710736	9.56981340989636	0	59.0718544305695	54.2654577130415	14.5374502251269	12.5755483428746	25.5491906072201	33.5955356181703	24.5668864227354	39.6136515346837	18.6539512105191	12.0286021221636	18.3541928741787	21.404881850629	27.2705580650326
Glycerol-3-phosphate	2.64186515055827	2.25465103638782	2.10267239625966	2.01507396012205	2.07586229647439	2.03971649066115	2.11598680458765	2.0816533004475	2.1783708839777	2.20504123010715	2.61113414521924	2.03272442574771	2.2611606661644	2.14459503197794	2.04382789478553	2.1600406876128	2.27726950698647	2.40722391466777	2.21987907882636	2.1798694899757	2.49096471210995	2.01290337480095	1.87404030834631	2.45012519231222	2.1351147314405	1.99448035496454	2.31197537308492	2.50578172766406	2.04265901981955	2.10426766395799	2.22749148230203	2.77185542607815	2.12725874235583	2.64861950231577	1.91974452955839	2.44250907408523	1.88958300804535	1.99743704113261	2.20427254073242	2.03824437084126	2.49600973293568	2.16980011087646	2.20804853833808	2.10858887247572	2.12068908517285	1.94139599828255	1.8350894583825	2.08271594881638	2.56720945213566	2.38601364550744	2.43702388742703	2.04320675774657	2.31126247888854	2.11136105151447	2.1436707611524	2.32287828485091	2.14064992122739	2.11547149747959	2.16945115906638	2.02917197479267	2.14708039688015	2.36286204908295	2.26218029711342	2.33396892709932	1.86974728182057	2.08069299352548	2.29905805545855	2.1018766889278	2.30191188863597	2.22764661992584	2.46691913960895	2.39448706903259	2.2111071611441	3.09931636591184	2.08994217621088	2.28710215568743	2.21994868010162	1.87560673012604	2.18812122034805	2.05029989089615	2.03143625516793	2.16353949032617	1.99203302810713	2.08905641490062	2.0181856600537	2.28721281940306	2.3653814866123	2.46839742439672	2.37873405234562	2.99554428858815	2.12671146461833	2.21097595116272	2.45021847869295	2.30946695892824	2.17469408144129	2.26267984624707	1.90037995078969	2.07528036629638	2.58141458613317	2.02608238256797	2.46081565160011	1.88765923814472	2.14380142546609	2.1434710174594	2.05941762257431	2.15228856666592	2.17488165323226	2.27046642595514	2.0654479320643	2.85864340879302	1.96692194512307	2.07610701466623	2.36657947570668	2.72683153601963	2.16221077842893	2.05073751794634	2.08995133296844	2.01026473524487	2.03326616554152	2.0341826623243	2.07398965664781	2.12909505448371	2.09557325067278	2.08149570810672	2.21786183797922	2.12704588954319	2.14815323337245	2.1541291428937	2.10606840381094	1.93955375027058	2.02256366226143	1.79920800217684	2.23247027169077	2.26904721644068	2.14018008506516	2.30646192108738	2.05788054471621	1.79346860613206	1.99701961804626	1.9588425199158	2.18718667713939	1.8081890151634	1.96550210237191	2.13225514342224	1.94522914265261	1.92935954983966	1.77857519281938	2.13606844916192
Glycine	9.82419248456757	9.53052260905487	10.3613049552916	10.7142064014289	10.4118317009143	15.4012027385667	12.6814360530009	9.26564795881908	13.2325959175898	10.2039672748147	14.8745495909554	17.6751342057645	22.2345765354284	16.0450370575463	14.5345099397939	7.44535077533296	12.4643560961205	27.5236846644305	19.0246099369851	23.3000576083104	33.5072802941846	9.43729579525749	13.7151194398241	12.4723224419469	9.3935890254152	20.15834454483	21.0241523622829	8.88859199493523	15.2436090479157	15.8771397869459	14.8481811430486	40.9045286077113	8.59249179862961	19.2554959587821	11.8306641490324	29.5045467391609	18.3137901484185	24.1204870296777	16.017468243406	18.6569674187542	20.5038914128965	28.1185667269343	9.92592836188103	30.1331145894179	20.8140037627754	14.7755242564999	18.4849922583401	12.9778226792695	25.8228560717541	29.9162161463272	20.0017385770347	29.2871747516608	18.5842353214288	25.9450918475397	26.7619964498051	21.9668029673042	22.0050123591154	26.6042230013668	20.5269518538469	18.6728476377694	22.4239123460235	29.482087111844	24.3805138185342	21.9110329864517	12.6660338234283	19.809636608695	20.4517707175152	20.8621000041529	19.4885679716747	25.0334527896147	24.353116879783	38.643839724674	25.872552036936	33.0581714330019	28.2317042539743	25.1037391720832	14.4111934509554	17.7457350310723	11.6976718744146	14.7276316266047	16.5112429050169	12.4409640496262	20.8048675651762	28.8283639614217	18.0198195742739	18.2733678628956	14.5217719985169	21.6533211723777	11.4966029822348	24.4109253618623	22.1126081195907	32.6313520707974	13.3113350821762	32.1435458584289	15.3627189731946	44.7025898425183	29.7671156386285	21.1751859637121	27.0029134844306	34.698108997413	29.9621703060668	10.6316174153584	16.0726612605128	22.9035023203298	21.0781822196503	21.405953939084	36.690186874506	23.7373173268037	20.1077161443288	36.4136843990635	20.7991399813575	13.426004540183	21.9415813143735	23.3743893076953	22.1766543318968	10.728233086926	20.5490050361726	14.5459199596362	21.2859172811451	19.3108130989891	13.4873365388232	15.1225558488683	20.4452478276418	21.7819945105721	14.1296322850182	25.188085969306	15.0811973287743	17.045018143292	18.8661244531197	50.410478223569	20.5189561364656	12.3509313231251	33.0954356673899	17.9657185247467	10.5055388548601	14.6930504613082	31.2234401394863	8.89038643700195	12.3901922771674	31.5081262633	21.8697650814267	23.7980326550169	12.724347875135	16.6771195722968	21.2278537015316	11.5819612738043	13.7297479887659	20.9490455625324
Indole-3-propionic acid	2.32343108512579	0.827780834231061	0	0.57401992209468	1.11318452734798	0.215068748133685	2.05200145306135	0.617015363470318	0.462346507418279	1.96354486908928	2.49586427461295	0.82999050286912	0.722125049656523	4.53382055205581	1.49072028545186	1.32110398260244	1.35884072378515	0.432249307201996	2.79117804462857	2.63089370928177	0.990653405403651	1.12447832677323	0.375432413787891	1.40025171330043	0.913650346613758	0.726926592313504	0	0.507951416403357	2.17413381017361	1.2137121819091	1.77248505361476	2.6409373477371	0.643829922985828	0.534933719751544	0.682382228706974	0.752146622535049	0.601215631737262	0.860125547666972	0.763643877196822	2.28312203028108	1.2509102993036	1.09562062040028	1.19267838082177	1.02889269625858	0.957464233869432	1.59854585602682	1.16609140741263	0.887174003303783	1.29524136135961	1.04164227708601	2.73997198524611	1.36127004874171	0.327851374418839	0.916754826097563	1.38004435369484	1.28429698903133	1.49589494346685	0.811007502927663	0.353635068226032	0.390778238008293	1.44350029622044	1.71266926023914	1.6161267118837	2.35803807354333	1.0233391628115	1.8098569639136	1.67968113730062	2.32753146863661	0.634893708660646	0.882708413710297	0.946371502176037	1.17922420111386	2.13120827431001	1.72537044913822	1.61533141058327	0.691660267312788	0.493273702779134	1.38871343842255	0	0.552542467508491	0.308048098868409	1.20281153073913	1.95436570842762	1.45349164721622	1.15231635624852	3.24451971597829	2.82066607358321	0.432872834287639	0.358316923287636	2.34956413142839	0.430874491555678	1.7430438008632	0	6.40625621726762	1.48612354105372	0.454009867776147	1.69352691421239	2.87813745010002	0.387037785285559	2.61151559961516	1.25179607382599	1.74485379183461	1.40390926824233	1.16810239864395	1.38593301943029	1.21087792333883	0.613989823731448	3.5768079672289	4.70185012554459	2.43731582947966	0.914873251794111	1.02755156243998	2.1136386429179	2.17428971057528	2.02494785344156	2.7353338464515	1.07704678594099	2.34342144334175	2.29308845313915	5.46419829250176	1.52050142472759	2.67440943001272	1.86050016973333	1.25072064150693	4.63780901783772	1.01032945910826	1.30760404310196	2.38261072454096	3.4161546526888	3.69196075110021	1.32637341985104	1.28506684428655	1.23965555352376	3.74083288299763	0.636182962144078	5.56386253164057	0.259495361661128	0.620829684168953	0.775521594519425	1.52362299072859	2.63722031349591	4.22410587593172	0.854822565994315	0.742442674347362	1.46425672271977	2.18147553312456	1.1769315209152	1.13483802876533
Isoleucine	6.82199481501898	5.98881306295005	8.28428432656547	4.84118322049518	8.09165645624828	4.20989842279735	6.38950418000182	6.76117136932794	7.82134217352809	5.33690208766164	5.28508635071093	5.25086047769292	3.54112609924498	7.09946420025273	4.64239920920126	5.45088447872625	6.61721234503723	4.8246684902095	6.16082587882837	7.33903195448101	5.7015660143451	7.21560568430172	9.35660705915581	6.10392725907578	6.60379120251642	10.3841314725171	6.19928320072901	7.29760948433974	6.60212540826744	8.72142948025162	6.64724060175002	6.93617496593381	5.97616252843806	5.5034413661811	7.13147535935987	5.53650971269512	6.4597791531668	7.99869529491975	8.49735871065082	4.44616974382434	8.43874064352196	9.07542200147536	9.07417888261635	6.92134872188521	5.38692514042092	6.76374717077249	8.62330293642572	7.43283443815658	5.96928645838197	5.14944485935166	6.69392150960271	9.06222349361097	6.79502772607822	5.6529011038837	5.93129021675209	6.82090942388359	7.98971231503825	7.3492253506906	6.89489671140559	8.66198021037491	7.37015185119884	6.04394723715389	7.70371498820796	6.01811799080257	8.58486888771558	7.72458289025478	7.86633739375115	7.37570203742314	13.7090347955775	7.09182298929822	11.2629418717338	3.95499163764715	7.88498274564137	5.52772878747724	9.26622408332482	9.40537241249904	8.05765429067221	7.55126910728807	9.09166761264134	7.34056183613825	8.2841151459893	6.70216757545725	4.84952077756611	7.55772800474831	9.66520334175796	1.82468875449894	7.00282349446433	7.07922209268186	5.50338526174589	3.90513842261794	9.15546971882356	7.84113701816782	7.70283218212586	11.5598185343365	7.70104982248567	11.2442474718809	9.34637006352586	8.43706345447454	7.14293775498558	21.6796522940064	11.8524175482519	7.67265267002967	9.19844063955285	5.96614992877481	7.5016065422482	9.19269304598225	6.65033938797533	8.17385641056229	9.35689089569132	16.2587263839525	9.48519973620369	7.18532772021797	10.0145676027684	8.49302592399089	5.61731302950461	7.23818064542249	10.9131509173236	7.03053059296582	9.47434535096053	10.9792502385698	8.79384513366978	9.83316530991661	10.2407170828048	6.08488298065039	13.9622731169734	8.97967469132695	6.34511292280064	8.38682876241464	5.86462877423224	5.53442060861991	7.22971098915489	11.289448678787	6.73100503556745	7.81053787679368	10.3015186530824	5.12207993621738	8.08971980844045	7.40975763341193	7.84198996725699	6.93799220468937	9.44871539493003	7.17459974851618	5.60351909505285	5.53468268752537	7.1178878952256	6.37273419183578	8.5856194247332	5.00391895842328
Leucine	14.5893276405859	15.0443918654064	15.114320439903	9.96450872698465	15.2558041060956	9.66544127596119	13.9547670769165	13.7399057121155	12.4679167456848	10.0805205391967	9.90412966275813	8.6095759309698	10.2399042086545	12.1829074060324	10.2117684354908	10.1578971725561	12.0723951500553	9.81823667097708	11.2992741007381	13.3180168600409	9.31258826001726	14.1373398166082	15.8192346285889	10.9880813221102	13.8375898119448	17.4360128632192	9.75264768640835	13.3442614067567	12.7500763245788	16.4437063997512	12.0170236485873	11.1394933833438	12.4514575038539	8.47803341194377	13.7869265834062	11.913506282148	14.0330527160236	15.2500319156653	17.6664446534439	5.84732809834727	17.4613121073322	13.6094772153942	13.7763152611133	13.6367778835542	11.5135851665664	13.8210430459515	15.3625379992659	13.491004234083	11.7945262143572	7.60536856094366	14.5577335143286	13.2379031184891	13.7322982035441	12.4651753251214	13.9778441855124	11.9571385382549	14.3464630944874	14.9824454045161	13.7585418932521	15.1523602314951	12.857477868516	12.533609008047	13.8552742876845	10.1723624577134	15.3384281012453	14.2844231201891	14.8460835041462	14.9750919424	19.8570678113266	13.9498477288196	16.2358333864694	7.90902171195154	15.1737697840284	9.07910606835723	17.4770215922698	16.01038300038	14.6705674036517	13.6160599885666	14.9601899739718	14.4572649398685	16.1601673684316	12.2031418869166	10.3268667319806	12.3131766686724	16.737355155381	15.0653359377667	12.5727167591124	13.5856934673641	10.6772442042079	7.2844970004884	18.5780038698121	13.9271143034281	15.3552525206633	18.8210505499416	14.0373486717895	16.2731547392272	17.6203849539653	15.8336348529021	15.7696960795609	42.3286358841477	17.4297509612296	14.3444925472681	19.612963519025	11.9831690184695	13.9119229389114	14.8703125417206	16.1083417010758	14.7969667948408	19.1531837195161	26.4214710804531	16.1916707593109	14.7071007899848	14.5741135811346	14.4143388899722	12.2549529003804	11.6371109308083	18.9736179674088	14.722359595412	14.5849116546716	20.1505288578019	16.0689177968792	18.8645297354706	17.4382814673211	10.8171146929894	19.4306624431258	16.3463926953986	13.1926174275508	17.1265693552955	10.2242720691872	11.3682206425223	12.5349339806487	22.7943913281411	12.1814611182198	14.7583432387773	17.9847986876821	11.5920688482671	16.1369178594485	12.7560253185398	14.7662253045737	12.6073991655833	14.6214495883206	15.137624220775	11.7751073850375	10.6173708029587	12.5983189329404	10.3988142611133	13.7653549145165	12.2373108136603
Lysine	51.0155129149694	40.4027413744302	72.3491239360672	16.0703674864117	28.486709551677	71.3348393938767	45.3857833587469	55.0202992234819	40.6203235751002	50.6087902750279	58.8751059296924	32.6591540698558	40.4845331393712	14.183513850548	48.4751088283927	31.7447446543013	38.5131638263209	41.5857967398325	33.532705117178	81.795650303629	57.3137617856764	50.2835975825132	50.9068828256118	50.3213574720285	44.2718385798949	41.4403497935818	42.3734971061385	53.2956116093115	33.9135450819745	56.694996458895	42.2940548226275	36.253871276307	26.9036509056734	54.5803826648531	32.8570803108725	31.4809776099654	40.0388010868184	19.7783158194434	47.2445005295924	28.7940082252541	54.9261766348444	33.0600387291395	30.9833171791148	35.3829355303176	53.9664533243131	38.1072886867618	63.4183663160861	33.2321065802861	86.7865432474964	67.0098651150527	49.4998498442365	29.9427414447081	36.5344809090032	53.5813346491827	39.2350811731097	45.7448043497355	60.4002398453386	49.5328327662752	47.6543382082455	37.620824914177	52.1282866666313	58.6429469048725	49.2899990953743	30.7336401847711	44.0008969096173	58.824779940039	60.9921694221143	45.2939902925597	28.4579444743305	63.7892867132926	49.5587360900128	35.7656501414844	46.6107784784079	42.7016905406558	37.2658363933934	43.391420956438	48.2900272741932	53.2745407173215	62.5931351400359	37.6836020062736	20.3742668282795	35.4509656733739	40.1341768217594	33.4569786880561	33.8483059423167	49.4966905573092	24.8385798665474	72.0397194975821	16.4551772101273	28.5420312381151	37.8149872730455	64.3040489408219	51.1732852764877	90.9486084998551	45.930170131848	37.1561608933041	51.8556648536261	27.9065576359697	40.5043337763001	89.9697990666648	51.7343903815268	52.1201609380004	40.5106084714458	48.081279294503	57.871007416349	40.0050589723984	43.8904947942363	38.5033855528479	56.3510823870426	78.8302026370083	34.6127611420004	27.4571667424583	50.1238618827479	37.5937383454905	31.6773391430127	37.222631201168	39.4868168775829	51.6491924202748	44.3739391107279	29.5582471390967	17.9525649713901	28.6042328669442	27.2125334345539	26.0514324029451	21.0702838584291	46.3048457318534	15.9161593001383	54.0889737448097	37.3983768495574	23.7041578849219	17.8490108465986	20.1992889283373	11.2148623128729	38.9743548153396	35.0445930613094	9.39812161688137	23.631476287357	8.57672984001961	17.0540836461896	14.4684684632589	10.9807681658984	13.7922683702349	14.4898500676076	14.1770902896636	11.4366597383705	5.30787490357488	12.2732606751411	21.6742167577665
Malic acid	1.21884167759038	1.21131160863613	1.18006753183801	1.35675158785924	1.6166705956987	1.65314121374338	1.16063828776183	1.28863067849664	1.20729442744698	1.28753061882676	1.27475195394846	1.12362318419816	1.28482348055726	1.56072640802238	1.45722582332045	1.20687147877433	1.30580154292475	1.20341739285586	1.12905613731621	1.29264410340484	1.11243590323883	1.06318451414837	1.20448687243547	1.14261175611221	1.0732872522117	1.16901989264577	1.41188190478745	1.5733557550648	1.09327893367817	3.31285506568608	2.09212953476722	1.18999738355052	1.33056204262385	1.10565427136281	1.76678546461334	1.96930654653658	1.66387337937109	1.18644854370323	1.02784082088623	1.39363350523253	1.27018606163905	1.58417159822484	1.28732229181178	1.44008696569785	1.30653380283982	1.73589852322834	0.937876305562067	1.8492924191679	1.54319998286407	1.77975177083388	1.34016905097464	1.39940356119768	1.08142560084497	1.40455114105703	1.03049113566022	1.44398105365037	1.22709232758357	1.38049168401743	1.07525474409164	1.26871166920558	1.46016121522831	1.7428455522146	1.58725483681231	1.32105868447018	1.28609556337784	1.23104524042856	1.61128849042102	2.15790079674234	1.40537252659072	1.39726171758504	1.0874583303818	1.49362247225507	1.18977275943197	1.68231338305254	1.8590922224621	1.3945036632831	1.43085372250221	1.419497212079	1.54650437411405	1.73769872206109	1.03080122711222	1.37200633108584	1.38960882411741	1.58188123917515	1.90646643647544	1.3881191991665	1.63572713084648	1.22192490263861	1.26994273553897	1.31780443158346	1.36845338098935	1.10839392620683	1.46689441464078	1.34488788790947	1.98107776095906	1.18953442459187	2.03669885692563	1.52284547122818	1.47089977698108	1.25706546058705	1.71605029434157	1.48389295090371	1.18506327355554	1.26983297047073	1.05615539023843	1.1909361363047	1.21901468392538	2.50014515305632	1.78072957079136	1.05089994740712	2.00885081972864	1.32369917631564	1.27286995221652	1.17126788246037	1.42138523876544	1.3003540529747	1.52481196796095	1.11896732354969	1.16533518706448	1.51769862905435	1.37273783350703	1.43081308243978	1.40641498320289	1.20713601329738	1.2098510858095	1.26810260823044	1.33799643403399	1.46091798286984	1.53283796719427	1.38078420232921	1.37412249610065	1.74234469882994	1.44152399506013	1.32017045493278	1.32304650160638	1.19234290897697	1.14602256612748	1.19882890910949	1.28677924799922	1.22850262116825	1.16184601263882	2.04582841945981	1.14255874173531	2.41877572061286	1.17737190022677	1.17424405724432	1.64719312680702	1.16821768416125
Methionine	2.89936770186701	3.01882620593044	3.43726127391073	2.788775347692	2.62690185048198	3.51279934561843	3.40380256310293	2.67763486108575	2.65028657370138	2.64407236762365	2.50681382075215	2.75540333429852	2.28112551459073	2.34403104735938	2.64577402541346	2.10988098024223	2.55436490504246	2.86194218721096	2.42339262890344	2.83404840886744	2.64130607310479	3.35038900290115	3.44482173052407	2.9643441036046	2.20878638772211	3.81714490173073	3.04303542686753	2.38117945519643	2.55837181121342	2.96704586299842	3.02520800474329	2.65081454391224	2.13299142931842	1.93527586125702	2.7191244647515	2.4982833000564	2.21289560630514	2.51152897399556	3.1197993918014	1.77502438930841	2.90968152858303	3.5665991390749	2.5757970865433	2.00491065929054	1.88583528470879	2.39374357004406	2.6993585574865	2.24992649458138	3.01561414167622	2.08183956127864	2.75158324813876	2.96448422620814	2.3070244217012	2.92153227336606	2.31782766782662	2.33786537735749	2.70835226087297	2.58429757676014	2.33988982920041	2.42074961641091	2.47905584399986	3.19357645111045	2.39823679161195	2.23120539615647	2.43721507380581	2.64703832406637	2.76844585209115	2.46500782536103	2.96358820834561	3.40057104164324	2.2863152480911	2.41343472569206	2.69955074396218	2.22464511219925	3.14867677808321	3.09970950149775	2.60401885592954	2.32338509037817	2.57379172269869	2.38950868870668	2.44453876856357	2.04034624290595	2.18887338117713	2.60166691566724	2.469286590179	2.86309037554907	2.63947484283395	2.83352361697011	1.95723436817622	2.39053322862215	2.53384783804254	3.1512079935327	2.17889004457019	3.22776871421298	2.16390181144773	3.32050256960664	3.2904297315462	2.77450209494799	2.85371508113144	6.5366030987228	2.79352268472065	2.73418020098837	3.19215697861058	2.69174489859022	2.39999756721608	2.64044299415687	2.65816331555569	2.30311809059278	2.88647355063748	3.91496870773459	3.20803150792903	3.14293240240069	3.23850598114592	2.43214826946398	2.19018112634036	2.82086397959197	2.97759953439499	2.62679289388665	2.66426190446352	2.60934867047286	2.04832578621694	2.46437928790866	2.81855359876662	2.61334740290733	3.52426559566043	3.53095350050222	2.36862189320108	3.03411258765442	2.10052503665022	2.35215327003663	2.04425728816131	2.64850587766904	2.31051862841942	2.69436137573268	2.29028010745898	2.0959850611486	3.43654305206751	1.64170560872938	1.99676774214976	2.39387912089506	2.9478745233104	1.87567870372453	1.97408016147404	1.99879864339131	1.80787019974273	1.75275512977176	2.34237605959749	1.89160515286977
Octanoic acid	0.827090963974515	1.67311194644116	1.33773388416019	1.07676415706784	1.00624044679803	0.456077391438421	1.56960275229817	0.811974069661211	1.38971347976763	1.21906888725527	0.972469977357868	0.601176632146804	0.314737864860906	1.26601169986487	1.32849985528203	1.39280309186068	2.31401095768704	1.42597068769975	1.63905434926807	0.886869009065641	0.41984477354616	0.859964268890831	1.58915604286097	1.62528557712058	1.36995988775615	2.05677770230783	1.09935588955093	1.51399438127986	1.05683927094871	1.81074973357906	1.76194553039826	0.903348101758825	2.11697858059073	1.69819397175496	1.69337646768142	3.19862723301729	1.87084100077663	2.15804018111902	1.65674070230235	1.91977876616263	2.03491220146787	1.09164771564094	1.8786240645054	1.90811820968596	2.96274879896793	3.72597277465949	1.75754948591144	2.29347766013453	3.02752127950439	2.78341495920888	2.30687679771047	5.08496425876118	2.36448021012649	0	2.57981365209123	1.72434173589837	1.88675164653676	0	2.14854338966274	3.4846277476157	4.05274258912734	1.96781194419693	2.41361284533319	1.2429929192112	1.96460073782814	3.9432736450672	3.72181449715437	3.5881184909233	3.97471207109608	4.04132819557509	3.61729570347929	4.72503653349189	4.70207884556201	3.37157835745259	3.77840561504456	2.88950458362301	4.23087180699279	3.44013433675654	4.29937838681422	3.65354674581561	2.85158222589873	3.67045453624322	2.49282210428404	2.52258322114317	2.91701273668805	2.78347718771518	4.9471305725387	2.30497386618101	2.17158815673055	1.92444974192413	2.14851049652159	2.80048718031109	2.7679923680937	2.73548008989471	2.866947595601	2.28234394165596	4.50024435502218	3.23914609338336	2.36025607502536	3.14139273725355	3.05312240576997	3.73884396934158	2.588473098538	3.17902924893957	3.2683133620156	3.18741596481637	2.09411995171371	2.71587309147337	3.19211906435339	3.50300144186559	3.33256236590469	3.14565998928641	3.91393379142602	2.7950039783093	2.91623307486419	3.57844845755992	5.46102029167108	2.8938585127791	2.36703661190911	2.00694135885863	2.1056644742361	3.58155400720833	3.30451557772467	2.10908958368639	3.3150771168118	5.15425638801314	3.14401479339841	3.48802331237111	3.17285031022351	3.11471565910288	2.61112275522601	4.38038557313368	3.22109776099148	3.33044431988053	3.74318277786985	2.62406733230519	3.5388873941328	3.09133169837962	4.10013045760733	2.68888281384488	2.08099336688213	3.63338300590013	2.72997841932653	3.15292544608616	3.34209479024299	3.01214089586671	3.6067188103922	2.77597089741932
Ornithine	6.3175137221618	5.38367210296283	4.99319145586666	5.5978513159079	6.94524629099342	7.18154953001384	5.46917553523221	4.2212475305954	4.90580477167144	5.42039571690405	5.30632440365926	6.03662948037512	7.83584691663028	6.2031131537044	4.39843618117627	4.75515687825603	3.77033935134786	5.81310648648027	3.63627674345427	5.17429721003815	5.60775689362087	3.99637878728016	6.1019436713973	4.06292279834501	3.90878678978486	6.81784209698137	5.15601651428107	3.42472792189183	4.49479286401802	4.56670319327042	4.40624112494963	4.86620092227604	3.39039315852357	5.16503432444117	3.59899859935288	3.07281891905615	3.4667925555472	2.9715237813255	3.90812969582351	4.68014662424409	4.35630143036032	7.59445303911376	3.97367544501887	4.23713590913987	4.42319865390824	3.60752791645638	3.34356583602317	3.68700954986256	4.19833449204034	3.51592337499006	4.34523145065701	4.84096507425798	4.34587729408127	9.27625297361548	6.41569981212474	3.27771660336974	4.21437200147379	3.39408030383862	3.94166699959145	2.92241555408907	4.16720496584131	7.0856086166165	3.90734733130095	4.25072257054616	2.8786432263082	4.11463958834766	3.9901945443255	4.40426483230328	3.43352597960874	3.50370813785539	5.94912586730117	6.6876408117638	4.36112147973938	5.54185876854378	4.34399992474704	5.81430163883848	3.16986287835853	4.23911179449307	2.94844729232039	2.84334396427889	5.56666280100251	3.369389750254	3.80395483273608	4.19273447614408	4.27320060428701	4.34844369180578	5.12133707427672	5.26622666864971	3.50257694025844	3.69112695626315	5.08651696000091	5.71139327412492	3.63250583992979	4.09941756527649	4.67072040100935	5.3625694056785	5.52192598165229	8.29636821493072	7.14273921100918	6.1934159262021	4.45852272113157	3.23291924205415	4.27505238705907	4.01863188056855	4.09987360046065	3.89536268213524	4.65709168634234	4.36239662180733	5.69400255342226	3.98853107061772	5.08907962986101	4.44813410867353	7.12467694281303	6.33827450444829	3.89079878414234	3.67274883661262	4.2815213252594	5.08169497464085	4.7235530904465	4.79841696660328	3.96747472161625	3.8047217816775	4.32615442061787	5.77182102193491	4.53136843604969	4.04376899550859	3.32925668141232	4.93340988997941	4.23485160374421	3.61169275215046	3.10838450674077	2.95411324010873	3.97976519535281	3.6970309463691	3.06616137178229	5.54922276379688	6.15100240145723	3.23789462807921	3.3001888010134	3.98080880651467	4.74165714916195	4.64542897176873	4.62080077536301	3.80086463089226	3.41355091179366	3.49260079661658	3.73994774156756	4.93469641242542
Phenylalanine	8.39340176449356	8.24790080093111	8.41205755213805	6.7076058706701	7.35166048638098	6.62221728938062	7.45171516608958	7.64167784544376	7.35938085270577	6.88564179998074	5.72184438635642	5.68369975408428	6.63976572141182	6.30448334365971	5.68240821035881	5.98584388573224	6.25840953931684	6.75065924697189	6.24654596099177	6.24087518301277	4.91184883274558	6.82259049744528	6.94262218517628	5.56812788528355	5.56674662923197	7.24535097279166	5.48331147501767	5.89379648640205	5.76660078188724	6.18850692661426	5.66871813382046	4.70245863941765	5.51553528460334	4.30519701659537	5.67161858928733	5.31349818962081	5.79251730931871	6.10286486648342	7.19526446924646	4.55769766560494	7.50099884356345	6.16131905152555	5.29822695331798	5.7452375980706	5.48082234307598	6.01111238712912	6.14126992737993	6.0951337001998	6.79707595992275	3.89765759496268	6.03018178830423	8.20429557740953	5.7732014603292	6.7440776366733	5.79293642555344	5.28553626518015	6.99306680783595	6.3447818568399	6.18857474509864	5.5955952189917	4.97139151835439	6.79266272398339	5.43882056255576	4.6151855512284	5.67531750999903	6.120717622934	6.38028669034228	5.59855644298173	6.68567605615454	6.50492269909336	7.50578021992298	5.77460602606373	6.12875994770812	5.44946663427287	7.74295460342843	5.56729409651141	5.23655506027209	5.90414334871079	6.30207437626199	5.65628962468126	6.51484436516911	5.73544314299158	4.52705640397104	5.23518123799329	5.92400769759423	7.00624362661995	6.59563952453199	7.4563211454946	5.26629472679619	4.56284325993362	7.84279074036972	5.89992918658636	7.87445466208759	6.48848981613214	5.80779604351298	6.75839557501142	7.96677746956258	6.70964796472805	7.85418769970188	10.7558968471221	7.53836147538585	5.73608075699638	7.70924011709179	6.13040113563043	5.68255198179626	6.80752379142203	7.66107084654463	5.75965550088373	7.43863494441607	6.99175519813689	6.234034063688	7.43958016014321	6.60723321140377	6.29176606812564	5.76984227280783	6.33072729082996	7.56378583076532	6.56628423933102	5.64717044641479	7.10221639517845	5.99365027978694	6.01295704176921	6.61989916856545	5.56974205947688	7.5250551076497	6.69013056793697	5.96553957180436	6.50624915260601	5.29900770188016	5.27930619360565	5.52338389414535	6.83310825526994	6.09902461550096	6.30762755779302	6.21677173270655	6.60114699265655	7.10886373850053	4.22003637928131	4.97957907850496	5.50033771951833	5.92128936865571	4.4764083587757	4.93014208302604	4.80796678165967	5.56966301963999	4.49207236089339	5.13025037147837	5.21868531768975
Proline	16.2418084367677	13.0169606399773	17.8585673373071	10.3467041969579	15.8935576704688	12.8422705175275	28.3139526899126	16.3806513989897	23.6318130278742	17.0727360907413	12.4811301697621	8.06624794241979	13.6869469565885	18.9791717419814	11.0068375609415	15.0337987524335	24.7090452454114	13.8394758247408	13.5515803559867	12.035017843847	21.9126802483333	19.102755142707	19.7185035388159	19.9149137834622	14.177291908623	24.1217426944153	23.7142621659827	14.0039788104395	16.051685842761	25.0336845589797	19.8176516784857	24.9854877691652	14.3002343679808	11.72230818577	17.3762498529711	13.6322500432057	14.8754704753594	16.6010355816579	19.0171819395572	8.34249573674387	11.6004808879918	17.3309540757841	14.3263377687672	20.1994762514241	17.4333379553483	15.9037497809862	31.2006723572099	13.7118891606794	13.4578169152082	4.36985061674411	14.1171281596278	39.2132240928751	11.9288971987283	22.8890167813669	24.686541893123	25.6908480000501	16.1026760663161	17.3563011539423	11.9686153318534	18.4050578246629	20.2125892203478	12.6252176459178	16.6283114370307	13.3606632406501	11.9087128321611	15.6820073711432	11.8657183612135	15.4733967031088	17.7426722630537	16.7236960463633	22.4564695989501	9.69219736034849	21.5069100075198	12.8658419369991	23.4184752249021	16.2404915763442	9.79521647676537	14.5197494602149	12.932370107062	13.5159635080384	10.8145171584532	9.75432490750645	6.24365122795394	16.1342085688119	19.3714583348359	10.8970163961333	11.0391889190517	23.4247286263871	10.24563774003	14.5157180296273	15.5580993986589	11.458578555906	11.3027647124496	19.7018565896453	14.8785216353745	36.1695749099938	18.8853789992699	13.1164761343729	25.8493296045074	68.8397821177796	23.0075887854678	14.1057676841402	27.4818922810938	16.5402979303159	12.703411021776	13.2597310822956	14.2728410445762	14.5697023055296	23.2076533562133	19.3985192349502	17.8639835106352	15.4691434807975	25.1935979332522	19.6126751149388	15.3973347132812	12.8416176417217	31.9824969657811	21.526351361794	25.1466957344738	16.0930546877944	10.736602403606	13.1758535539889	32.4220764455748	17.9059239298799	19.2659296495534	24.7816440459906	14.4879047727651	21.112927601343	10.2692128324361	14.4442496729617	13.924827264525	17.3159689959348	13.9048036524665	17.3551850769201	22.1885588756077	8.90462190022691	13.8530482232906	10.9383606259198	11.0249907532395	18.2260516976289	9.56186811445838	17.8206991161616	8.70641185004424	11.364018163259	12.0003591308654	9.11293771126987	13.1735346121666	15.4416274221819
Arachidonic acid	18.2137339175826	0	11.6876150299704	0	0	0	11.6552344225408	10.4561792288388	10.2423483144519	12.8038451148648	0	0	9.3278231270873	9.03049953179545	8.76007995909027	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.8074599400708	10.7921179254036	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.7497752929914	12.775528459122	9.48085811312735	10.3369580772548	10.6832435514741	10.9068607023095	0	10.5573596895091	13.0016571928969	0	0	0	0	0	14.5777635974205	0	0	9.36535763217495	0	10.6025825374529	0	0	9.42776935759677	0	9.27380753825076	12.5860093836602	9.48633113106192	8.94219539913899	0	0	0	0	0	0	0	0	0	0	6.35179099780661	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.0761945903581	0	8.75885648736869	0	0	0	0	0	0	0	0	0	0
Serine	10.5179657712702	8.8004415778883	9.97379922304572	7.81810962541292	9.96214257042466	7.95985455581141	9.52572176751739	9.06110044289624	7.96413764412618	9.47232026172951	5.93698845661639	7.63415850826504	8.18141749879972	8.40787768594712	8.27001412996533	6.40319880120106	6.80582199371942	8.94761173449118	8.50175242880278	6.1614159004873	9.28430878166604	7.70930155461452	9.4707145397536	7.18592465289524	5.23072067669012	9.58721718054982	11.5921356363137	8.12060218566718	8.48509740726462	9.12602667556444	8.887500900323	10.0247607038273	6.33140884264699	9.61234752805584	7.30280339991829	7.64303600110045	7.41785776974468	8.86887492385722	8.93812179485718	8.87341845829853	6.92014532510335	9.89935048493611	5.82565436935037	8.52298180614101	7.21477204800147	7.33124689195426	8.9148109721797	6.3669232548451	6.14136877235758	8.20422626650213	7.07615882668843	8.12932946189247	6.32798191190127	7.94318586865069	8.85941347175496	5.87128510698603	8.30919867470946	7.91832251107905	6.45730803453902	10.4654464989062	7.70557990709763	9.71612449397478	8.12410092593128	7.40054782244683	7.18860046640543	6.97407738850998	8.46959084275204	8.54048347007277	9.34088873204893	9.76699824780266	7.29394312818637	8.54658583054528	8.47178225614426	9.11794759202784	8.3665634114878	11.2363178994253	7.16821994786873	8.46442897977811	6.42544493984665	7.29123985661337	7.35018362290378	5.96714377080991	5.88640461231523	7.72057163453681	10.072285114213	7.38620870998289	7.21292491985287	7.11605038813287	5.49468937008423	8.75662202961811	6.85287876606299	8.83733542913176	6.69456230959535	7.11183379110972	8.41591833468439	7.80320696319793	8.0827462479081	10.7243577949853	10.6396757898355	12.5924635913356	9.93521052994747	6.4165645161804	8.56291941834397	6.75520643760571	7.43365722117295	7.3647313420006	6.53339637645998	6.76761558374812	8.45131786286153	9.58806639495447	8.14053815817732	8.73937288100005	9.63745986485196	8.19502120760764	8.11560062372531	5.93939255869978	9.49031062675069	9.90939878584448	8.71306627475605	10.3308559439225	7.87101151955868	7.47091548658823	9.04953697016991	10.0625965223531	9.62534445828553	10.1083149391571	6.20315085298715	6.36553454055504	7.49679436778782	8.96877415777401	6.52532875610434	4.82236645361217	10.0946937549617	7.76353588365105	8.97652661632622	6.58858174146771	8.54229758983566	6.49313937526018	7.29785123740405	7.51920060120658	6.3186432976648	7.96502470860925	6.26883238544017	5.03323779818211	7.30046930887059	7.64619636152023	7.84631816895263	7.35647144405112
Succinic acid	1.06223328541318	1.08000789687642	0.598381234116381	1.28166150625439	0.758143916148183	1.03358338302844	0.499768653933304	0.712042112845899	0.896057037250773	0.9646226674121	1.32769703241133	0.88190315934783	1.00148322430424	0.989093823739539	1.18721301561301	0.855631754151589	1.04145273032895	0.973232879308791	0.997003830017433	1.0909865791896	0.998282347294237	0.663954580776347	0.842040104992064	0.899518713729877	0.906669962500521	0.815920188809599	0.87975611970837	1.20225849480304	0.866946837205684	0.778037147219451	1.55713446999486	1.07561490895881	1.42469676439514	1.11751021194204	1.18680461497658	2.0462567389229	0.977175752635732	1.38951823928965	1.23615456313454	1.31360155118842	1.42978457223494	1.27578786759139	0.675311029406054	1.18494788323001	1.35218081066508	1.357160632569	0.903207356051009	0.816181329321264	1.60486834986909	1.29537030179819	1.07606079614447	0.91404552496385	1.10886416244385	1.31915871068947	1.02762041028389	1.36058241030764	1.21502667631172	1.53815483579899	0.946708790177345	1.1629916817242	1.35208993035163	1.6644131485784	1.66761240555692	0.639706121763843	0.936399333045755	0.98551474313344	0.845348373856715	1.6539192183537	1.36808760539479	1.11141445417813	1.18886235686074	0.833464843790118	1.11640219671952	1.54581164047147	3.36648154993126	1.03085022722223	1.49556151101627	1.12183980829574	1.40427918416787	1.33745263292594	1.23094685536912	1.19893036348022	1.61953493989445	1.22611212038239	1.49960457033866	1.05500792847038	1.09214144453985	0.839763668209848	1.0789441763981	1.16686428906457	1.59345935496607	1.33617866458956	1.45063819901055	1.39078642049326	1.09796925085014	1.24918439966557	1.72071030598668	1.3233519334642	1.17552446050149	1.32095277271794	1.63322276498927	1.26170862708094	1.01611480712593	0.700118987257909	0.953900583483098	1.28953551658558	1.9659167501241	1.87437585791671	1.5243061959968	1.36089472207258	1.12857293091975	1.02296153858537	1.42065349601409	1.13803223820512	1.94643366963477	1.28203674038402	1.20381952903906	1.16743519134615	1.32583807910292	0.816398108014037	0.810443652840771	1.4827692559355	1.03806663982521	1.43767226716748	0.936895674635814	2.11046580550106	2.02611259006505	1.59567169554208	1.52642261366144	1.3543234470954	1.24156543562771	1.18460835438558	1.53433503817862	1.47356144215928	1.29406323942024	1.3521661253589	1.88619418492666	1.26640339436532	1.15894779727425	1.71776081994477	1.08233897373503	1.60427778659439	1.16750780783886	1.7042266705738	1.35528342207573	1.4768713289706	1.29525992201941	0.568354417549823
Threonine	9.67416558498933	10.7590208908642	16.62757618142	8.88279758179475	9.46269183892834	14.1918225883777	12.1398348115006	13.5334301012476	11.4072625500197	13.0058448383806	8.96481468643008	10.5709014038847	12.7472915582382	8.74487673937768	10.1289938432543	10.3965473345642	7.43757128490279	12.5512781383147	8.17595682596701	9.37231362395294	14.3597211955902	14.3380726170216	14.1166931088742	10.0651239092586	11.4395650072506	17.8450243032936	18.6630310683314	15.0131477816768	11.7061759665637	12.7851098023858	12.3782898295126	10.723766760853	8.95151151800994	13.8868432263082	12.4976428638744	11.9825123528673	8.1844591357644	8.31900199301364	11.8289398199959	8.51123053053951	10.5320149645553	19.0699106329828	8.70432285995066	7.86624448557316	12.2901210610215	11.8505238107374	11.3160705868448	6.65125933888059	10.1206448167822	10.0096628403116	10.264405495565	13.0881531893066	9.42760537427709	14.6109753304723	9.40203717440408	10.2537784308545	11.2787420836324	10.8220659048173	9.82179911809942	10.561844146623	10.9224306423477	10.3222005015832	7.98301692527792	7.94064395394434	10.9203387744356	12.2112894639652	10.6206334845019	10.7825195134919	14.5085622988326	16.5216736489731	16.9246231560251	11.0686424481566	10.1492779868811	10.3223385971959	11.6386416005061	12.9345844048202	11.1632020943904	7.93094005114738	12.3573570653877	9.01316581764442	8.16685009965291	12.3258811191216	7.70137270863951	12.9754178067729	12.5577150140677	7.04749882063707	12.4740472217026	12.5716860015355	6.56041903146943	7.48338930718956	8.56784728082408	11.8841700574243	9.00386553020597	11.2878035866451	10.8981083176258	15.4953795551655	11.5805389038313	9.92227690382723	10.1353775940696	18.9162503469987	22.9780867073952	11.9737422632114	15.7851824466333	9.23706080722514	10.5376542080939	11.9288938942593	11.0131067222779	10.7581790341805	10.7580111007545	16.0783353480903	13.3041954788581	14.7480258376491	12.9756395201976	8.2770211857868	6.30141899261632	13.5302776422668	14.0800610803767	9.65098524098919	10.603153398868	11.8820132822726	9.68153756177927	9.01081522648748	15.7154554978715	12.7846270986195	15.6097964606809	14.8064963155561	7.6288293419919	16.1093170392588	8.40316020230751	10.6207615152268	5.92751876535771	7.285822758316	9.2683568525253	10.3438611274761	13.3483885828664	5.69045563307165	12.9125722688978	9.35282758308369	10.3697059350291	8.65646639334954	7.25176109558134	7.13026850194637	7.93112389378364	7.16511897984737	7.91185693694072	8.68087208819539	14.1343303079365	12.5265589055517
Valine	21.0520133404862	19.6313694349796	21.3448925949565	12.0824097247424	21.02868467499	15.4949637423931	20.0993123100284	21.7990069598222	19.3307560360021	17.394566841665	14.9472986825328	13.0925622606735	20.1610111823878	16.6014736943449	14.4602957720042	16.5227924110153	17.1323220254111	14.9327868118026	16.2375115647192	20.8762576504581	14.7138032331221	19.4658972813291	23.9464073948751	17.3376534762526	18.1625588674333	26.2417958890694	18.8041214683649	18.4085869455514	16.6345162370933	26.4327936643396	19.706385583391	14.934390719579	16.8733491405488	13.9710167617353	17.3149624544125	13.72769229158	20.4369486259127	23.7239764588621	26.4609556395203	12.430872213114	22.5504615236157	21.0536759647986	18.1545751349936	18.2162076279575	20.6097625747149	17.9778384638508	24.0772029161992	19.0127870635382	13.0243261420369	10.1052152911495	21.3612547996984	19.8175676155767	20.8171865342172	17.7114185554659	20.0317167285666	14.3651271177221	27.0957806361883	20.5066066837454	20.9847137907452	18.9006835354846	17.4442093242098	17.8855326553895	17.9258214458652	13.5734110555499	21.6848851134843	21.105020458401	23.6110891595583	20.4774316703909	28.9721897028414	19.9067128766838	26.1892076704094	14.3502959156068	21.1506597139457	16.1271094890428	24.6013719608783	21.0135271733158	23.7062304945563	17.9512672595911	26.4445347194387	21.2152254566346	21.0915408493286	18.0507939360644	12.8387667862131	20.8311311475482	27.3939033517187	17.6525175959911	14.7376750204123	19.4999206916972	15.2982657346512	10.4119338333605	29.9245605968993	15.2661843159896	18.0318877781003	22.6007778890906	20.2346619021688	26.7806612137907	18.9314829661446	21.9412333648585	21.7873138433372	50.5152989292065	21.4450051057246	18.5553343388949	22.4926254852375	15.6863495709104	19.7689720949889	21.8190043490162	23.2547572477275	22.5119111724052	30.5350917951461	28.9766906808763	21.2680669021986	18.6963109145643	22.8685411181958	19.1762836970019	13.4347212718043	15.9794643633503	26.5604643985995	19.9401207375561	22.0801930836598	23.7691914517068	21.5275679150453	24.4936203245777	24.6839716467474	14.2654632010379	24.9225970389137	24.4730479806455	21.0082178552315	33.4677963566639	14.5771788719018	15.9237712043664	19.6803761892677	33.653316646586	15.7620099318362	23.1744421432984	28.7127598721019	14.7622909282072	22.4856640284056	19.5229732490837	21.7999937885911	18.8883533135954	20.4457049208279	23.6007891939986	17.0681683709592	13.7592033617285	20.8844705310486	16.4415397819119	22.8717676197256	21.8473292972506
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem.ID
2-hydroxybutyric acid	11266
3-hydroxybutyric acid	441
Alanine	5950
Asparagine	6267
Aspartic acid	6267
Citric acid	311
Decanoic acid	2969
Fructose	2723872
Fumaric acid	444972
Glutamic acid	33032
Glutamine	5961
Glycerol-3-phosphate	754
Glycine	750
Indole-3-propionic acid	3744
Isoleucine	6306
Leucine	6106
Lysine	5962
Malic acid	525
Methionine	6137
Octanoic acid	379
Ornithine	6262
Phenylalanine	6140
Proline	145742
Arachidonic acid	444899
Serine	5951
Succinic acid	1110
Threonine	6288
Valine	6287
METABOLITES_END
#END