#METABOLOMICS WORKBENCH elisabete_morais_20240215_052803 DATATRACK_ID:4639 STUDY_ID:ST003078 ANALYSIS_ID:AN005036 PROJECT_ID:PR001917
VERSION             	1
CREATED_ON             	February 15, 2024, 7:35 am
#PROJECT
PR:PROJECT_TITLE                 	Dynamic exometabolomics reveals metabolic adaptations of Staphylococcus
PR:PROJECT_TITLE                 	epidermidis to pH-mimicking skin and bloodstream
PR:PROJECT_SUMMARY               	A common human skin coloniser, Staphylococcus epidermidis (SE), is often the
PR:PROJECT_SUMMARY               	cause of infections associated with medical devices. Strains that retain this
PR:PROJECT_SUMMARY               	pathogenic and commensal potential coexist in human skin, belonging to clonal
PR:PROJECT_SUMMARY               	lineages A/C and B, respectively. The pH is an abiotic factor that changes
PR:PROJECT_SUMMARY               	during infection when SE is transferred from host skin to blood. However,
PR:PROJECT_SUMMARY               	pathogenicity mechanisms are poorly understood in this organism and recognizing
PR:PROJECT_SUMMARY               	how it deals with increments of pH, is relevant to design effective prevention
PR:PROJECT_SUMMARY               	and treatment strategies against SE infections. To investigate the metabolic
PR:PROJECT_SUMMARY               	adaptations of A/C and B representative strains to an increase in pH, we
PR:PROJECT_SUMMARY               	mimicked the pH conditions of skin and blood (5.5 and 7.4). Biomass formation,
PR:PROJECT_SUMMARY               	growth media pH and 1H-NMR exometabolomic data were measured until the
PR:PROJECT_SUMMARY               	stationary phase was reached, at the two selected pH values. Higher biomass was
PR:PROJECT_SUMMARY               	reached for both strains when grown at pH 7.4. For all experimental conditions,
PR:PROJECT_SUMMARY               	media pH significantly changed during growth, revealing several pH adaptation
PR:PROJECT_SUMMARY               	mechanisms. SE metabolism relies on saccharides and amino acids uptake, citric
PR:PROJECT_SUMMARY               	acid cycle, mixed acid and alcoholic fermentations at a higher extent in blood
PR:PROJECT_SUMMARY               	than at skin pH. This study highlighted accumulation of extracellular formate by
PR:PROJECT_SUMMARY               	the pathogenic strain at blood pH, consistent with the absence of a formate
PR:PROJECT_SUMMARY               	dehydrogenase gene in this strain. This, most likely constitutes a virulence
PR:PROJECT_SUMMARY               	factor that, together with higher media acidification, impacts on host invasion.
PR:PROJECT_SUMMARY               	This work depicts the relevance of specific metabolic processes in determining
PR:PROJECT_SUMMARY               	SE commensalism and pathogenicity, thus providing helpful information towards
PR:PROJECT_SUMMARY               	new design strategies against SE infections.
PR:INSTITUTE                     	ITQB NOVA
PR:LAST_NAME                     	Morais
PR:FIRST_NAME                    	Elisabete
PR:ADDRESS                       	Campus de Campolide, ITQB NOVA, Av. da República, 2780-157 Oeiras
PR:EMAIL                         	elisabete.morais@itqb.unl.pt
PR:PHONE                         	(+351) 21 446 91 00
#STUDY
ST:STUDY_TITLE                   	Dynamic exometabolomics reveals metabolic adaptations of Staphylococcus
ST:STUDY_TITLE                   	epidermidis to pH-mimicking skin and bloodstream
ST:STUDY_SUMMARY                 	A common human skin coloniser, Staphylococcus epidermidis (SE), is often the
ST:STUDY_SUMMARY                 	cause of infections associated with medical devices. Strains that retain this
ST:STUDY_SUMMARY                 	pathogenic and commensal potential coexist in human skin, belonging to clonal
ST:STUDY_SUMMARY                 	lineages A/C and B, respectively. The pH is an abiotic factor that changes
ST:STUDY_SUMMARY                 	during infection when SE is transferred from host skin to blood. However,
ST:STUDY_SUMMARY                 	pathogenicity mechanisms are poorly understood in this organism and recognizing
ST:STUDY_SUMMARY                 	how it deals with increments of pH, is relevant to design effective prevention
ST:STUDY_SUMMARY                 	and treatment strategies against SE infections. To investigate the metabolic
ST:STUDY_SUMMARY                 	adaptations of A/C and B representative strains to an increase in pH, we
ST:STUDY_SUMMARY                 	mimicked the pH conditions of skin and blood (5.5 and 7.4). Biomass formation,
ST:STUDY_SUMMARY                 	growth media pH and 1H-NMR exometabolomic data were measured until the
ST:STUDY_SUMMARY                 	stationary phase was reached, at the two selected pH values. Higher biomass was
ST:STUDY_SUMMARY                 	reached for both strains when grown at pH 7.4. For all experimental conditions,
ST:STUDY_SUMMARY                 	media pH significantly changed during growth, revealing several pH adaptation
ST:STUDY_SUMMARY                 	mechanisms. SE metabolism relies on saccharides and amino acids uptake, citric
ST:STUDY_SUMMARY                 	acid cycle, mixed acid and alcoholic fermentations at a higher extent in blood
ST:STUDY_SUMMARY                 	than at skin pH. This study highlighted accumulation of extracellular formate by
ST:STUDY_SUMMARY                 	the pathogenic strain at blood pH, consistent with the absence of a formate
ST:STUDY_SUMMARY                 	dehydrogenase gene in this strain. This, most likely constitutes a virulence
ST:STUDY_SUMMARY                 	factor that, together with higher media acidification, impacts on host invasion.
ST:STUDY_SUMMARY                 	This work depicts the relevance of specific metabolic processes in determining
ST:STUDY_SUMMARY                 	SE commensalism and pathogenicity, thus providing helpful information towards
ST:STUDY_SUMMARY                 	new design strategies against SE infections.
ST:INSTITUTE                     	ITQB NOVA
ST:LAST_NAME                     	Morais
ST:FIRST_NAME                    	Elisabete
ST:ADDRESS                       	Campus de Campolide
ST:EMAIL                         	elisabete.morais@itqb.unl.pt
ST:PHONE                         	(+351) 21 446 91 00
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Staphylococcus epidermidis
SU:TAXONOMY_ID                   	1282
SU:GENOTYPE_STRAIN               	19N/ICE25
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	EM_7_0_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:1	RAW_FILE_NAME=EM_7_0_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_7_0b_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:3	RAW_FILE_NAME=EM_7_0b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_0a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:2	RAW_FILE_NAME=EM_I5_0a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_0b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:3	RAW_FILE_NAME=EM_I5_0b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_10_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:1	RAW_FILE_NAME=EM_I5_10_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_10a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):10 | Replica:2	RAW_FILE_NAME=EM_I5_10a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_10b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):10 | Replica:3	RAW_FILE_NAME=EM_I5_10b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_12_221109	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):9 | Replica:1	RAW_FILE_NAME=EM_I5_12_221109
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_2_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:1	RAW_FILE_NAME=EM_I5_2_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_2a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:2	RAW_FILE_NAME=EM_I5_2a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_2b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:3	RAW_FILE_NAME=EM_I5_2b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_3a_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:2	RAW_FILE_NAME=EM_I5_3a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_3b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:3	RAW_FILE_NAME=EM_I5_3b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_4a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:2	RAW_FILE_NAME=EM_I5_4a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_4b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:3	RAW_FILE_NAME=EM_I5_4b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_5_221012_	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:1	RAW_FILE_NAME=EM_I5_5_221012_
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_5a_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:2	RAW_FILE_NAME=EM_I5_5a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_5b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:3	RAW_FILE_NAME=EM_I5_5b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_6_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:1	RAW_FILE_NAME=EM_I5_6_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_6a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):6 | Replica:2	RAW_FILE_NAME=EM_I5_6a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_6b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):6 | Replica:3	RAW_FILE_NAME=EM_I5_6b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_7_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:1	RAW_FILE_NAME=EM_I5_7_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_7a_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:2	RAW_FILE_NAME=EM_I5_7a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_7b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:3	RAW_FILE_NAME=EM_I5_7b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_8_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:1	RAW_FILE_NAME=EM_I5_8_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_8a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):8 | Replica:2	RAW_FILE_NAME=EM_I5_8a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I5_8b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):8 | Replica:3	RAW_FILE_NAME=EM_I5_8b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_0a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:2	RAW_FILE_NAME=EM_I7_0a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_10_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:1	RAW_FILE_NAME=EM_I7_10_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_10a_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:2	RAW_FILE_NAME=EM_I7_10a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_10b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:3	RAW_FILE_NAME=EM_I7_10b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_2_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:1	RAW_FILE_NAME=EM_I7_2_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_2a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:2	RAW_FILE_NAME=EM_I7_2a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_2b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:3	RAW_FILE_NAME=EM_I7_2b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_4_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:1	RAW_FILE_NAME=EM_I7_4_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_4a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:2	RAW_FILE_NAME=EM_I7_4a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_4b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:3	RAW_FILE_NAME=EM_I7_4b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_5_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:1	RAW_FILE_NAME=EM_I7_5_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_5a_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:2	RAW_FILE_NAME=EM_I7_5a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_5b_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:3	RAW_FILE_NAME=EM_I7_5b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_6_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:1	RAW_FILE_NAME=EM_I7_6_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_6a_220811	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:2	RAW_FILE_NAME=EM_I7_6a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_6b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:3	RAW_FILE_NAME=EM_I7_6b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_7_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:1	RAW_FILE_NAME=EM_I7_7_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_7a_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:2	RAW_FILE_NAME=EM_I7_7a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_7b_221012	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:3	RAW_FILE_NAME=EM_I7_7b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_8_220720	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:1	RAW_FILE_NAME=EM_I7_8_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_8a_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:2	RAW_FILE_NAME=EM_I7_8a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_I7_8b_220812	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:3	RAW_FILE_NAME=EM_I7_8b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_0a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:2	RAW_FILE_NAME=EM_N5_0a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_0b_220812	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:3	RAW_FILE_NAME=EM_N5_0b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_10_220720	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:1	RAW_FILE_NAME=EM_N5_10_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_10a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):10 | Replica:2	RAW_FILE_NAME=EM_N5_10a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_10b_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):10 | Replica:3	RAW_FILE_NAME=EM_N5_10b_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_2_220720	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:1	RAW_FILE_NAME=EM_N5_2_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_2a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:2	RAW_FILE_NAME=EM_N5_2a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_2b_220812	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:3	RAW_FILE_NAME=EM_N5_2b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_4_20720	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:1	RAW_FILE_NAME=EM_N5_4_20720
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_4a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:2	RAW_FILE_NAME=EM_N5_4a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_4b_220812	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:3	RAW_FILE_NAME=EM_N5_4b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_5_221012	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):3 | Replica:1	RAW_FILE_NAME=EM_N5_5_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_5a_221012	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:2	RAW_FILE_NAME=EM_N5_5a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_5b_221012_	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:3	RAW_FILE_NAME=EM_N5_5b_221012_
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_6_220720	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:1	RAW_FILE_NAME=EM_N5_6_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_6a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:2	RAW_FILE_NAME=EM_N5_6a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_6b_220812	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:3	RAW_FILE_NAME=EM_N5_6b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_7_221012	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:1	RAW_FILE_NAME=EM_N5_7_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_7a_221012	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):7 | Replica:2	RAW_FILE_NAME=EM_N5_7a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_7b_221012	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):7 | Replica:3	RAW_FILE_NAME=EM_N5_7b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_8_220720	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:1	RAW_FILE_NAME=EM_N5_8_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_8a_220811	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:2	RAW_FILE_NAME=EM_N5_8a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N5_8b_220812	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:3	RAW_FILE_NAME=EM_N5_8b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_0a_220811	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:2	RAW_FILE_NAME=EM_N7_0a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_0b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:3	RAW_FILE_NAME=EM_N7_0b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_10_220720	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):8 | Replica:1	RAW_FILE_NAME=EM_N7_10_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_10a_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):10 | Replica:2	RAW_FILE_NAME=EM_N7_10a_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_10b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):9 | Replica:3	RAW_FILE_NAME=EM_N7_10b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_12_221109	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):10 | Replica:1	RAW_FILE_NAME=EM_N7_12_221109
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_12b_221109	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):11 | Replica:3	RAW_FILE_NAME=EM_N7_12b_221109
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_2_220720	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:1	RAW_FILE_NAME=EM_N7_2_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_2a_220811	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):2 | Replica:2	RAW_FILE_NAME=EM_N7_2a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_2b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):1 | Replica:3	RAW_FILE_NAME=EM_N7_2b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_4_220720	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):2 | Replica:1	RAW_FILE_NAME=EM_N7_4_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_4a_220811	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:2	RAW_FILE_NAME=EM_N7_4a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_4b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):3 | Replica:3	RAW_FILE_NAME=EM_N7_4b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_5_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):3 | Replica:1	RAW_FILE_NAME=EM_N7_5_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_5a_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:2	RAW_FILE_NAME=EM_N7_5a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_5b_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:3	RAW_FILE_NAME=EM_N7_5b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_6_220720	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:1	RAW_FILE_NAME=EM_N7_6_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_6a_220811	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:2	RAW_FILE_NAME=EM_N7_6a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_6b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:3	RAW_FILE_NAME=EM_N7_6b_220812
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_7_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:1	RAW_FILE_NAME=EM_N7_7_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_7a_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):7 | Replica:2	RAW_FILE_NAME=EM_N7_7a_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_7b_221012	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:3	RAW_FILE_NAME=EM_N7_7b_221012
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_8_220720	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:1	RAW_FILE_NAME=EM_N7_8_220720
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_8a_220811	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):8 | Replica:2	RAW_FILE_NAME=EM_N7_8a_220811
SUBJECT_SAMPLE_FACTORS           	-	EM_N7_8b_220812	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):7 | Replica:3	RAW_FILE_NAME=EM_N7_8b_220812
#COLLECTION
CO:COLLECTION_SUMMARY            	Hourly, an 800 µL aliquot was collected to measure OD600nm and the medium was
CO:COLLECTION_SUMMARY            	separated from the cells by centrifugation at 5000 g, 5 min and 4°C. The
CO:COLLECTION_SUMMARY            	supernatants were kept at -20°C until NMR analysis (for a maximum duration of 3
CO:COLLECTION_SUMMARY            	months).
CO:SAMPLE_TYPE                   	Bacterial cells
CO:STORAGE_CONDITIONS            	-20℃
#TREATMENT
TR:TREATMENT_SUMMARY             	SE growth assays were performed for 19N and ICE25 strains at pH mimicking SE
TR:TREATMENT_SUMMARY             	skin colonisation and blood infection (pH 5.5 and 7.4, respectively) in three
TR:TREATMENT_SUMMARY             	independent replicates. A total of eight time-points were analysed: t0h
TR:TREATMENT_SUMMARY             	collected immediately after inoculation, t2h-6h hourly during the exponential
TR:TREATMENT_SUMMARY             	phase, t8h and t10h during the late exponential and beginning of the stationary
TR:TREATMENT_SUMMARY             	phase.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After thawing, 540 µL of the media samples were transferred to 5 mm NMR tubes
SP:SAMPLEPREP_SUMMARY            	and 60 µL of the NMR buffer (1 M phosphate potassium buffer, 2 mM sodium azide,
SP:SAMPLEPREP_SUMMARY            	3.22 mM 3-(Trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt (TSP), pH 7.0)
SP:SAMPLEPREP_SUMMARY            	was added.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance II+ 800 MHz
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	800
NM:NMR_PROBE                     	5 mm TXI-Z H/C/N/-D
NM:NMR_SOLVENT                   	90% H20 + 10% D2O
NM:NMR_TUBE_SIZE                 	5 mm
NM:SHIMMING_METHOD               	Topshim
NM:PULSE_SEQUENCE                	noesygppr1d
NM:RECEIVER_GAIN                 	57
NM:CHEMICAL_SHIFT_REF_CPD        	TSP
NM:TEMPERATURE                   	25
NM:NUMBER_OF_SCANS               	64
NM:DUMMY_SCANS                   	4
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	mM
NMR_METABOLITE_DATA_START
Samples	EM_7_0_221012	EM_7_0b_221012	EM_I5_0a_220811	EM_I5_0b_220812	EM_I5_10_220720	EM_I5_10a_220811	EM_I5_10b_220812	EM_I5_12_221109	EM_I5_2_220720	EM_I5_2a_220811	EM_I5_2b_220812	EM_I5_3a_220812	EM_I5_3b_220812	EM_I5_4a_220811	EM_I5_4b_220812	EM_I5_5_221012_	EM_I5_5a_220812	EM_I5_5b_220812	EM_I5_6_220720	EM_I5_6a_220811	EM_I5_6b_220812	EM_I5_7_221012	EM_I5_7a_220812	EM_I5_7b_220812	EM_I5_8_220720	EM_I5_8a_220811	EM_I5_8b_220812	EM_I7_0a_220811	EM_I7_10_220720	EM_I7_10a_220812	EM_I7_10b_220812	EM_I7_2_220720	EM_I7_2a_220811	EM_I7_2b_220812	EM_I7_4_220720	EM_I7_4a_220811	EM_I7_4b_220812	EM_I7_5_221012	EM_I7_5a_221012	EM_I7_5b_221012	EM_I7_6_220720	EM_I7_6a_220811	EM_I7_6b_220812	EM_I7_7_221012	EM_I7_7a_221012	EM_I7_7b_221012	EM_I7_8_220720	EM_I7_8a_220812	EM_I7_8b_220812	EM_N5_0a_220811	EM_N5_0b_220812	EM_N5_10_220720	EM_N5_10a_220811	EM_N5_10b_220811	EM_N5_2_220720	EM_N5_2a_220811	EM_N5_2b_220812	EM_N5_4_20720	EM_N5_4a_220811	EM_N5_4b_220812	EM_N5_5_221012	EM_N5_5a_221012	EM_N5_5b_221012_	EM_N5_6_220720	EM_N5_6a_220811	EM_N5_6b_220812	EM_N5_7_221012	EM_N5_7a_221012	EM_N5_7b_221012	EM_N5_8_220720	EM_N5_8a_220811	EM_N5_8b_220812	EM_N7_0a_220811	EM_N7_0b_220812	EM_N7_10_220720	EM_N7_10a_220812	EM_N7_10b_220812	EM_N7_12_221109	EM_N7_12b_221109	EM_N7_2_220720	EM_N7_2a_220811	EM_N7_2b_220812	EM_N7_4_220720	EM_N7_4a_220811	EM_N7_4b_220812	EM_N7_5_221012	EM_N7_5a_221012	EM_N7_5b_221012	EM_N7_6_220720	EM_N7_6a_220811	EM_N7_6b_220812	EM_N7_7_221012	EM_N7_7a_221012	EM_N7_7b_221012	EM_N7_8_220720	EM_N7_8a_220811	EM_N7_8b_220812
Factors	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):10 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):10 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):9 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):0 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):2 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):3 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):6 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):6 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):4 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):7 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):5 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):8 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:5.5 | Time (h):8 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):0 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):10 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):2 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):4 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):5 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):6 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):7 | Replica:3	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:1	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:2	Sample source:ICE25 | Strain:ICE25 | initial pH:7.4 | Time (h):8 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):10 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):10 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):0 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):2 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):3 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):4 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):5 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):7 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):7 | Replica:3	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):6 | Replica:1	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:2	Sample source:19N | Strain:19N | initial pH:5.5 | Time (h):8 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):8 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):10 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):9 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):10 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):11 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):0 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):2 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):1 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):2 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):3 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):3 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):4 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):5 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):7 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:3	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):6 | Replica:1	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):8 | Replica:2	Sample source:19N | Strain:19N | initial pH:7.4 | Time (h):7 | Replica:3
2,3-Butanediol	0	0	0	0	1.9352	2.5277	2.0419	1.6645	0	0	0	0	0	0.0629	0.1425	0	0.485	0.6977	0.0677	1.5404	3.1089	0	2.8043	2.3132	0.5983	3.6769	2.9835	0	1.2087	1.1849	1.0916	0	0	0	0.2372	0.3658	0.1818	2.2938	3.1933	2.4181	4.6709	4.5575	4.5741	3.0493	3.3395	2.4292	1.823	1.6029	1.6966	0	0	1.2717	1.5624	1.4714	0	0	0	0	0.7356	0.6171	0	1.3998	1.2063	0.3657	2.1165	2.1049	0.8818	2.3561	1.7737	0.9692	2.7069	2.7584	0	0	0.7612	0.3864	0.4765	0	0.1789	0	0	0	0	1.0046	0.3184	0.5114	1.4184	1.319	1.6481	1.9278	2.1275	2.1992	0.9799	1.3415	1.3269	0.7661	1.0157
Acetic acid	0.9735	0.9735	0.8656	0.642	9.5978	11.2705	11.1914	13.6948	0.9737	0.9252	0.8355	1.1485	1.5626	1.7888	2.5656	0.955	3.7085	5.3481	1.3363	6.3785	10.0846	1.9687	8.6811	7.8917	4.2732	9.9116	10.6449	1.1467	15.7666	20.6066	15.6159	1.2278	1.6931	1.7267	3.4304	5.0121	4.4158	7.1074	7.8297	7.3602	10.6381	12.4357	12.4575	13.6847	14.4545	14.1941	14.1342	15.2929	16.751	0.7147	0.7919	15.3804	12.4811	13.5335	0.7205	1.1692	1.1688	1.1017	4.8578	4.9493	2.2367	7.2328	8.233	3.9434	10.3268	11.0442	7.3682	13.5791	13.3429	9.0539	14.4048	14.0978	1.1401	1.3269	13.3199	13.3334	13.6376	11.7886	11.058	1.4058	2.0056	1.8415	3.1601	8.1394	5.6603	6.0913	11.9354	9.9731	9.3071	17.2004	14.182	13.7714	15.1973	17.3146	14.5193	15.3516	15.6128
Acetoin	0	0	0	0	1.6552	3.1276	2.9195	2.3469	0.0246	0.0292	0.0821	0.1015	0.1988	0.2759	0.4496	0.0772	0.5621	0.8133	0.1426	0.9613	2.4941	0.2916	1.9459	1.6266	0.5693	2.7657	3.0687	0	0	0	0	0	0.0425	0	0.3893	0.5301	0.4712	0.5416	0.6896	0.793	0.5715	0.3473	0.5337	0.6206	0.7878	0.9208	0.9765	0.8947	1.0315	0	0	0.9142	1.6339	1.622	0	0	0.0475	0	0.2219	0.2949	0.0798	0.7026	0.6983	0.1427	1.3793	1.3055	0.3245	1.711	1.6115	0.6355	2.088	2.0351	0	0	0	0	0	0	0	0	0	0	0.0421	0	0.0162	0.0402	0	0.0695	0.0578	0.1008	0.0371	0	0.0879	0.1701	0.2507	0.0272	0.0676
Adenosine	0.062	0.062	0.0665	0.0616	0	0	0	0	0.0576	0.0578	0.0555	0.049	0.0369	0.0219	0.0097	0.0496	0	0	0.0328	0	0	0.0126	0	0	0	0	0	0.0564	0	0	0	0.0403	0.0453	0.0479	0.0041	0.0077	0.0062	0.0057	0.0028	0.0045	0.0037	0	0	0	0	0	0	0	0	0.0634	0.0616	0	0	0	0.0584	0.0518	0.0463	0.0356	0	0	0.0328	0	0	0	0	0	0	0	0	0	0	0	0.0586	0.0656	0	0	0	0	0	0.0548	0.0296	0.048	0.0173	0.0049	0.0053	0.0058	0	0	0	0	0	0	0	0	0	0	0
Alanine	1.4551	1.4551	1.5069	1.4948	0.9337	0.8332	0.7015	0.8079	1.5717	1.5615	1.5441	1.473	1.4564	1.3563	1.5045	1.4548	1.3744	1.2382	1.371	1.1619	0.9812	1.2735	1.0681	1.1677	1.2957	0.9454	0.8815	1.4114	0	0	0.1169	1.2455	1.5079	1.4596	1.2115	1.3029	1.241	1.1021	1.0059	1.034	0.9203	0.8582	0.906	0.6398	0.4574	0.4272	0.1642	0	0	1.594	1.5209	0.6516	0.4581	0.5347	1.3041	1.4237	1.3839	1.3479	1.2556	1.5192	1.4817	1.1274	1.1095	1.2311	0.9554	0.9859	1.0451	0.8119	0.8086	0.9157	0.7151	0.7844	1.4332	1.5537	0	0	0	0	0	1.534	1.3328	1.5507	1.3856	0.8652	1.1688	1.2169	0.6725	0.8857	0.8499	0.4936	0.6568	0.6175	0.1314	0.3883	0.3159	0	0
Arginine	1.6756	1.6756	1.632	1.5275	1.2282	0.8287	0.4802	1.2968	1.386	1.7831	1.5618	1.5043	1.6859	1.5317	1.5141	1.4731	1.4721	1.4862	1.5051	1.5027	1.4392	1.4262	1.591	1.5281	1.484	1.4787	1.3684	1.716	0	0	0	1.0877	1.4812	1.2741	1.5257	1.5627	1.5563	1.5066	1.5695	1.481	1.5843	1.6485	1.6628	1.469	1.3728	1.4313	1.0657	0.7098	0.8913	1.6243	1.9498	1.6413	1.3384	1.3552	1.5303	0.8314	1.179	1.693	1.5827	1.3548	1.9621	1.7537	1.9272	1.6511	1.6738	1.6833	1.7447	1.5217	1.5136	1.4126	1.4269	1.6816	1.2662	1.2214	1.1006	0.6849	0.8611	0.6424	0.3049	1.5222	1.5914	1.2211	1.4463	1.5115	1.4669	1.6768	1.5654	1.5359	1.6047	1.4268	1.48	1.5317	1.1788	1.3571	1.1507	1.1976	1.3472
Asparagine	0.624	0.624	0.7819	0.762	0.3076	0.2145	0.1564	0.2099	0.7432	0.7902	0.7518	0.7379	0.7355	0.7159	0.6265	0.7541	0.5773	0.5879	0.722	0.4464	0.3155	0.5904	0.3423	0.3438	0.6074	0.2241	0.2454	0.5793	0	0	0	0.4941	0.5882	0.5944	0.3917	0.3084	0.4066	0.2024	0	0	0	0	0	0	0	0	0	0	0	0.6926	0.7296	0	0	0	0.5731	0.6981	0.6572	0.6271	0.4885	0.5184	0.6452	0.3838	0.3784	0.4652	0.239	0.2606	0.4027	0	0.1643	0.2273	0	0	0.602	0.6734	0	0	0	0	0	0.5967	0.5333	0.6438	0.5297	0	0.2366	0.2548	0	0	0	0	0	0	0	0	0	0	0
Aspartic acid	0.5698	0.5698	0.5679	0.5361	0.4408	0.4021	0.4158	0.4507	0.4516	0.5725	0.5031	0.4802	0.5349	0.4785	0.4998	0.5239	0.4686	0.487	0.5126	0.475	0.449	0.4766	0.4764	0.4838	0.4977	0.4675	0.446	0.5738	0.1342	0.1958	0.1566	0.5061	0.5842	0.579	0.392	0.4709	0.4807	0.4348	0.3784	0.4351	0.333	0.364	0.3545	0.2577	0.3266	0.3269	0.3061	0.308	0.3119	0.557	0.5557	0.4084	0.3336	0.3489	0.4201	0.521	0.5363	0.5216	0.5119	0.4644	0.47	0.4039	0.4963	0.4662	0.458	0.4452	0.493	0.4511	0.4257	0.3499	0.4443	0.4281	0.5537	0.5921	0.2138	0.1757	0.137	0.1448	0	0.4896	0.5514	0.597	0.4832	0.4419	0.4533	0.4714	0.3573	0.4161	0.3488	0.3383	0.3518	0.354	0.2617	0.3216	0.2356	0.1852	0.2603
Betaine	0.3131	0.3131	0.3209	0.2939	0.0761	0.1349	0.1302	0.1051	0.3113	0.3246	0.2964	0.2965	0.2667	0.2781	0.2825	0.2976	0.2114	0.1717	0.2768	0.112	0.0637	0.2425	0.0601	0.0756	0.2005	0.0718	0.0848	0.3107	0	0	0	0.2658	0.3239	0.2866	0.2168	0.214	0.2181	0.0887	0.0387	0.049	0.0539	0.0294	0.0341	0.011	0.0082	0.0136	0	0	0	0.32	0.3131	0.0506	0.0877	0.0865	0.2586	0.2809	0.2823	0.2638	0.1113	0.1494	0.2515	0.0499	0.0539	0.1443	0.0605	0.0424	0.0346	0.0434	0.0483	0.0372	0.0539	0.0672	0.287	0.3277	0.0103	0	0	0	0	0.305	0.2425	0.3244	0.2283	0.0765	0.1272	0.1562	0.0505	0.0578	0.0556	0	0.0299	0.0288	0	0	0	0	0
Choline	0.0484	0.0484	0.0626	0.0594	0.0375	0.0573	0.0593	0.053	0.0637	0.0637	0.0543	0.0585	0.0581	0.0546	0.0551	0.0605	0.0446	0.0366	0.0542	0.0343	0.0492	0.0481	0.0366	0.0405	0.0341	0.0465	0.0626	0.0508	0	0	0	0.0546	0.0645	0.0522	0.0456	0.0457	0.0443	0.0171	0.0309	0.0263	0	0	0	0	0	0	0	0	0	0.0712	0.0616	0.0351	0.0388	0.0466	0.0625	0.0558	0.0548	0.0687	0.0458	0.06	0.0637	0.0443	0.0374	0.0515	0.0522	0.0434	0.0361	0.0424	0.0413	0.0382	0.0504	0.0584	0.0469	0.0592	0	0	0	0	0	0.0612	0.0684	0.0706	0.0675	0.0429	0.0575	0.0615	0.0302	0.0428	0.0498	0	0.0253	0.0214	0	0	0	0	0
Citric acid	0.3459	0.3459	0.3575	0.3844	0.5323	0.4581	0.5489	0.5617	0.2743	0.3659	0.3883	0.3349	0.4779	0.3805	0.4975	0.3554	0.5065	0.5755	0.4476	0.5699	0.5913	0.4038	0.5384	0.5523	0.5083	0.4922	0.5139	0.3617	0.5452	0.549	0.5185	0.3443	0.442	0.4731	0.4627	0.5286	0.5426	0.458	0.5116	0.5097	0.4423	0.4936	0.505	0.4807	0.4555	0.5152	0.5448	0.6022	0.6149	0.4351	0.446	0.574	0.5662	0.6225	0.4	0.4737	0.4213	0.4621	0.5937	0.377	0.4885	0.4417	0.4303	0.578	0.5695	0.5492	0.5314	0.5069	0.4318	0.3374	0.6269	0.4027	0.49	0.4596	0.4431	0.6115	0.4788	0.4724	0.5216	0.4708	0.4797	0.5038	0.4472	0.5293	0.5621	0.5849	0.5045	0.575	0.4854	0.6275	0.4978	0.4932	0.5083	0.5308	0.4473	0.5848	0.6055
Ethanol	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	0.5551	0.7376	0.7484	0	0	0	0	0	0	0	0	0	0	0.4477	0.3505	0.4363	0.5088	0.4012	0.4746	0.464	0.3994	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.2374	0	0.2145	0	0	0	0.8152	0.4833	0.6946	0.5134	0.2596	0	0	0	0	0.2984	0	0	0.3491	0.2422	0	0.7437	0.5013	0.4259	0.5585	0.6262	0.4521	0.7664	0.5519
Formic acid	0.4314	0.4314	0.2209	0.2139	0.0382	0.0342	0.036	0.017	0.2415	0.2221	0.2294	0.2177	0.2103	0.2057	0.2065	0.2161	0.1767	0.1439	0.2048	0.1104	0	0.1844	0.0323	0.0654	0.1735	0	0	0.4813	1.2962	1.9092	1.2145	0.4167	0.5163	0.5233	0.4232	0.4157	0.4586	0.4513	0.4875	0.4275	0.928	1.404	1.1926	1.4054	1.641	1.378	1.3348	1.6045	1.52	0.2309	0.2209	0	0	0	0.1916	0.1869	0.1759	0.1553	0	0	0.1282	0	0	0	0	0	0	0	0	0	0	0	0.4588	0.5277	0	0	0	0	0	0.4915	0.3106	0.4607	0.4674	0.45	0.2278	0.3259	0.5811	0.4328	0.4129	0.3575	0.7556	0.6364	0	0	0	0	0
Fructose	1.3926	1.3926	0.6537	0.5817	0	0	0	0	0.6491	0.5468	0.5296	0.4046	0.3822	0.3647	0.3053	0.4684	0	0	0.4393	0	0	0	0	0	0	0	0	1.5136	0	0	0	1.2199	1.7412	1.4756	1.0209	1.0085	0.9732	0.1185	0	0	0	0	0	0	0	0	0	0	0	0.5898	0.6097	0	0	0	0.6495	0.5988	0.5387	0.5987	0	0	0.5141	0	0	0	0	0	0	0	0	0	0	0	1.4721	1.5834	0	0	0	0	0	1.5366	1.633	1.536	1.1227	0.4512	1.0371	0.4994	0	0	0	0	0	0	0	0	0	0	0
Fumaric acid	0.0028	0.0028	0.0032	0.0032	0.0057	0.0058	0.0063	0.0037	0.0036	0.0041	0.0049	0.0044	0.0062	0.0072	0.0104	0.004	0.0109	0.0126	0.0045	0.0096	0.0052	0.0062	0.0062	0.0085	0.0096	0.0046	0.0036	0.0033	0.0339	0.0447	0.0372	0.0056	0.0059	0.0056	0.0142	0.0177	0.0157	0.0281	0.0272	0.0273	0.0239	0.0164	0.02	0.0134	0.0155	0.0161	0.0178	0.0165	0.0236	0.0038	0.0041	0.0045	0.007	0.0079	0.0066	0.0071	0.007	0.0109	0.0218	0.0258	0.0193	0.0141	0.0153	0.0253	0.0083	0.0091	0.0203	0.0053	0.0059	0.0109	0.0059	0.0062	0.0033	0.0036	0.019	0.0363	0.0296	0.0392	0.0432	0.0044	0.01	0.0067	0.0119	0.0351	0.0268	0.0271	0.0254	0.0417	0.0372	0.0147	0.0155	0.016	0.0126	0.0126	0.0095	0.0174	0.0155
Glucose	7.5309	7.5309	10.524	9.761	1.9233	0	0	0	9.0776	8.9528	9.8837	9.327	9.6008	9.0859	9.1734	9.4073	8.2093	7.0954	8.943	5.7885	0.8589	8.3341	2.7846	4.3993	7.4967	0.105	0	7.5914	0	0	0	6.569	7.7253	7.4639	5.4044	5.151	5.7551	3.0826	1.9141	2.3582	0.0284	0.0243	0.0225	0.0183	0.0151	0.0139	0	0	0	9.756	9.8042	0	0	0	8.6909	9.0899	9.7043	9.0803	7.8208	9.4171	9.7029	5.0754	5.1151	7.5552	2.4795	2.4461	5.9126	0.1047	0.1085	3.0975	0	0	7.2284	7.5985	0	0	0	0	0	7.0826	7.2233	7.8697	6.1168	2.9864	5.1608	5.2314	0.0325	1.6104	1.7571	0	0	0	0	0	0	0.0062	0
Glutamic acid	1.6377	1.6377	2.071	2.2182	1.8499	1.9365	2.066	1.8989	1.8414	1.5524	1.5365	1.9616	1.5847	1.6244	1.8821	1.6439	1.581	1.4625	1.3019	1.8004	2.2424	1.4101	1.8148	1.6699	1.6599	2.4742	2.2861	2.1459	0	0	0	2.0568	2.2909	2.4691	1.8254	1.8934	1.786	1.4884	1.1725	1.2229	1.6406	1.6136	1.3134	1.2632	1.1077	1.0433	1.119	0.9577	0.8935	1.7049	1.8931	1.5876	1.3585	1.6505	1.0833	1.7669	1.5474	1.6597	1.6853	1.4912	1.497	1.5259	1.6289	1.6206	1.6267	1.669	1.3946	1.5202	1.6643	1.4756	1.6346	1.8197	1.7865	2.0539	1.1079	0.5063	0.4984	0.2982	0	1.7882	1.6008	1.6496	1.9016	1.6487	1.6079	1.5567	1.2418	1.4515	1.3544	1.4006	1.2282	1.2865	0.9822	1.3129	1.0314	0.8814	1.0469
Glycine	0.688	0.688	0.6708	0.6411	0	0	0	0	0.6578	0.6611	0.619	0.5856	0.5529	0.5151	0.4495	0.6075	0.277	0.0961	0.5431	0.0173	0	0.4279	0	0	0.2078	0	0	0.7106	0	0	0	0.5936	0.6208	0.608	0.3136	0.1841	0.3316	0	0	0	0	0	0	0	0	0	0	0	0	0.6888	0.6278	0	0	0	0.5698	0.5998	0.59	0.5586	0.178	0.2429	0.4911	0	0	0.2517	0	0	0	0	0	0.0279	0	0	0.5997	0.6517	0	0	0	0	0	0.667	0.5266	0.6955	0.5329	0	0.2099	0.1918	0	0	0	0	0	0	0	0	0	0	0
Isoleucine	1.2704	1.2704	1.3305	1.2663	1.2423	1.4999	1.2306	1.2199	1.4006	1.3772	1.3447	1.2672	1.2983	1.3274	1.4045	1.3168	1.2569	1.262	1.1956	1.2275	1.2962	1.1653	1.2651	1.3238	1.2704	1.2811	1.379	1.3442	1.3323	1.3789	1.3026	1.2003	1.4143	1.4337	1.1909	1.3248	1.3293	1.2011	1.1909	1.1698	1.3124	1.3833	1.3649	1.206	1.2951	1.3227	1.2544	1.2609	1.4191	1.3781	1.3488	1.1334	1.084	1.4	1.1759	1.3278	1.2549	1.2124	1.2677	1.5646	1.3371	1.2819	1.2837	1.2447	1.1936	1.2914	1.1021	1.2054	1.1801	1.2094	1.2417	1.4851	1.3039	1.2677	1.1425	1.231	1.1386	1.1564	1.0764	1.2506	1.3123	1.4744	1.2037	1.338	1.2182	1.1689	1.1958	1.1198	1.1936	1.4506	1.3153	1.2286	1.1223	1.2983	1.0723	1.2016	1.2034
Isovaleric acid	0	0	0	0	0.0807	0.2212	0.2273	0.15	0	0	0	0	0	0	0	0	0	0	0	0	0.0707	0	0.0549	0.0496	0	0.1341	0.1725	0	0.4832	0.6721	0.5456	0	0	0	0	0	0	0	0	0	0.1132	0.1274	0.1351	0.1925	0.1972	0.2209	0.2633	0.2718	0.3536	0	0	0.2949	0.2898	0.3173	0	0	0	0	0	0	0	0	0	0	0.1144	0.1247	0.0861	0.135	0.1432	0.144	0.1922	0.2644	0	0	0.4137	0.6595	0.549	0.6627	0.7512	0	0	0	0	0	0	0	0.1169	0.0527	0	0.1812	0.1327	0.0964	0.2338	0.1891	0.1837	0.3873	0.321
Lactic acid	0.2462	0.2462	0	0	0.5724	0	0	0	0	0	0	0	0	0	0	0	0.1875	0.2514	0	0.5297	0.7124	0	0.8354	0.566	0.2714	0.2289	0	0.1541	0	0	0	0	0	0	0.3405	1.2114	0.3652	2.4774	3.1758	2.5364	3.0747	2.1551	1.9941	0.2263	0.1843	0.1205	0	0	0	0.1091	0.1243	0	0	0	0	0	0	0	0.2802	0	0	0.6555	0.3584	0.2052	1.1343	0.7603	0.3012	0.5118	0.357	0.1742	0	0	0.1423	0.1236	0	0	0	0	0	0	0	0	0	2.6431	0.3412	0.3659	4.0213	4.3376	3.3566	0	3.1801	2.2627	0.1957	0.4898	0.2075	0	0
Leucine	4.7781	4.7781	4.4328	5.1502	4.9493	5.332	5.142	4.9142	4.6898	5.0389	4.7626	5.096	4.955	4.7887	5.0804	5.1905	4.8895	5.1356	4.9456	5.2831	5.2272	4.8086	5.2385	5.5109	4.7438	5.2258	5.45	5.1947	4.5175	5.4808	4.3334	4.6976	5.5261	5.5828	4.7655	5.3296	5.3854	4.8514	5.0427	4.9131	4.5802	4.912	4.8688	4.4289	4.4332	4.612	4.2742	4.4156	4.9101	5.4858	5.2632	4.6264	4.2756	4.624	4.57	5.1582	5.1914	4.9837	5.1163	5.5658	5.4035	5.0651	4.8055	5.0251	4.5672	5.0873	5.0478	4.6992	4.5143	4.822	5.5066	5.1949	5.0681	5.4328	4.1095	4.3678	4.1549	4.2199	3.8976	5.1633	5.151	5.596	4.7132	4.2864	4.9544	5.0555	4.3886	4.5315	4.6699	5.0243	4.9371	4.6516	4.1721	4.6264	4.0132	4.3243	4.3481
Lysine	3.0684	3.0684	3.5596	3.4176	3.1375	3.1091	3.1434	2.9429	3.2215	3.4589	3.418	3.2711	3.3881	3.2905	3.4507	2.972	3.256	3.3436	3.2082	3.2228	3.2316	2.8333	3.191	3.2889	3.2509	2.986	3.3088	3.0097	2.7248	3.4317	2.9132	2.8207	3.4583	3.2547	2.9812	3.1626	3.1139	2.9116	2.7805	2.7948	2.8747	2.9481	2.9099	3.0241	3.2257	2.9802	2.754	2.803	3.1429	3.3071	3.1513	2.9644	2.9374	3.0231	2.8885	3.2545	3.4819	3.2057	3.2484	3.4012	3.3621	3.0913	3.0643	3.3204	3.164	3.2036	3.105	3.3092	3.2287	2.7593	3.3028	3.3705	3.052	3.3282	2.6746	2.9457	2.6725	2.6822	2.5032	3.0782	3.062	3.4892	3.0098	2.78	3.006	3.0839	2.7525	3.1027	2.9908	3.1042	2.9812	2.8889	2.6221	3.1528	2.588	2.8635	2.6653
Mannose	0.1878	0.1878	0.1081	0.09	0.0997	0.0594	0.0189	0.1102	0.075	0.1194	0.1001	0.1042	0.1062	0.0863	0.1234	0.0921	0.101	0.1064	0.0995	0.1068	0.1054	0.0944	0.13	0.1166	0.0944	0.1265	0.1142	0.1388	0	0	0	0.1436	0.2108	0.1918	0.1828	0.2096	0.2123	0.1903	0.2058	0.1973	0.1646	0.1468	0.1706	0	0	0	0	0	0	0.1011	0.0902	0.078	0	0	0.0714	0.1196	0.1098	0.0955	0.1051	0.1035	0.123	0.122	0.1149	0.086	0.117	0.1187	0.1085	0.0975	0.1	0.0801	0	0	0.1325	0.1803	0	0	0	0	0	0.1736	0.1891	0.2075	0.1502	0.2005	0.2034	0.1805	0.1205	0.2112	0.1878	0	0	0.0545	0	0	0	0	0
Methanol	0	0	0	0.122	0	0	0.0709	0	0	0.0908	0	0	0	0.0349	0	0.0168	0.13	0	0	0	0	0.0271	0	0	0	0	0	0.12	0	0.0772	0.1818	0	0	0.134	0	0	0	0.0841	0.0232	0.0218	0	0.0872	0	0.023	0.0271	0.0208	0	0.2099	0	0	0	0	0	0	0	0	0	0	0	0	0.0236	0.0267	0.1762	0	0	0	0.0301	0.0257	0.0241	0	0	0	0.0407	0.1451	0	0	0	0	0	0	0	0	0	0	0	0.0519	0.0344	0.0443	0	0	0.0523	0.8666	0.0207	0.0242	0	0	0
Methionine	1.017	1.017	0.9419	0.95	0.9247	0.8878	0.9767	0.962	0.8985	0.9356	1.0195	0.9105	1.0211	0.9593	1.0575	0.9558	0.945	1.0021	0.9142	1.0127	0.93	0.8459	0.9977	1.0042	0.912	0.8911	1.005	0.9973	0.6829	0.6702	0.5893	0.8275	1.0601	0.8842	0.8022	0.9527	0.8465	0.7927	0.8678	0.8279	0.7262	0.8073	0.7376	0.7646	0.7365	0.7605	0.7083	0.7243	0.7938	1.0391	1.0472	0.9449	0.9125	0.9387	0.9437	0.8985	1.0032	0.9918	1.0434	0.9992	1.0145	0.9776	0.8166	0.986	0.868	0.9789	0.9728	0.882	0.7793	0.849	1.0622	0.9611	1.0253	1.0393	0.6386	0.5668	0.4456	0.4792	0.3101	1.0558	0.9999	1.1138	1.0264	0.883	0.9126	0.9709	0.7961	0.8473	0.8349	0.8606	0.8132	0.832	0.6966	0.7381	0.7537	0.6798	0.6645
Niacinamide	0.0501	0.0501	0.0519	0.0476	0	0	0	0	0.0462	0.0497	0.0431	0.0412	0.0374	0.0232	0.0203	0.0405	0	0	0.0369	0	0	0.0229	0	0	0	0	0	0.0506	0	0	0	0.0396	0.0484	0.0479	0.0161	0.0062	0.0114	0	0	0	0	0	0	0	0	0	0	0	0	0.05	0.0507	0	0	0	0.0389	0.04	0.0394	0.0311	0	0	0.0166	0	0	0	0	0	0	0	0	0	0	0	0.0475	0.0505	0	0	0	0	0	0.0461	0.04	0.0466	0.0246	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nicotinic acid	0	0	0	0	0.0498	0.051	0.0492	0.0507	0.0071	0.0055	0.0121	0.0109	0.0159	0.0255	0.0356	0.0102	0.0539	0.0539	0.0147	0.0558	0.0496	0.0228	0.0512	0.0531	0.0522	0.0501	0.0505	0	0.0446	0.0537	0.0445	0	0.0105	0.0092	0.0373	0.0517	0.0459	0.0562	0.0497	0.0514	0.0546	0.0522	0.0542	0.049	0.0443	0.0485	0.0437	0.0456	0.0524	0	0	0.0504	0.0474	0.0494	0.0109	0.0104	0.0144	0.0209	0.0587	0.0637	0.0377	0.0525	0.0499	0.0559	0.0547	0.0548	0.0521	0.0524	0.0462	0.0487	0.0571	0.0568	0	0	0.0443	0.0471	0.0479	0.0454	0.0422	0.0102	0.0144	0.0133	0.0249	0.0518	0.0558	0.0556	0.0455	0.0525	0.0526	0.0525	0.0498	0.0433	0.0446	0.0484	0.0461	0.0479	0.0481
Ornithine	0	0	0	0	0.0533	0.7107	1.0577	0.1322	0.0495	0.0361	0.048	0.0416	0.0384	0.0388	0.0537	0	0.0448	0.0456	0.0287	0.025	0.042	0	0.0447	0.0458	0.0401	0.0669	0.1503	0	1.086	1.5743	1.2052	0	0	0	0	0	0	0	0	0	0	0	0	0	0.1942	0.1947	0.4456	0.7703	0.7603	0	0	0.0906	0.1654	0.1849	0	0	0	0	0	0	0	0	0	0.0323	0	0.0454	0.0541	0.0989	0.0605	0.0399	0	0.1566	0	0	0.1533	0.3408	0.2603	0.369	0.446	0	0	0	0	0	0	0	0	0	0	0.0705	0.0315	0	0.1091	0.1104	0.0338	0.1801	0.108
Phenylalanine	1.8534	1.8534	1.8699	1.8231	1.7048	2.0137	1.907	1.8685	1.7801	1.9176	1.7656	1.8391	1.8521	1.847	1.9729	1.6579	1.8601	1.8519	1.7652	1.8088	1.8104	1.6811	1.8671	1.9783	1.7898	1.8601	1.9578	1.886	1.6647	2.2573	1.8191	1.5974	1.8856	1.9045	1.6326	1.8355	1.8636	1.7114	1.7438	1.75	1.8254	1.8995	1.9184	1.7454	1.7948	1.8252	1.6835	1.7909	1.9788	1.8621	1.904	1.615	1.6665	1.7889	1.7055	1.7652	1.8376	1.7724	1.7924	1.8193	1.9211	1.7291	1.8432	1.7268	1.8476	1.8854	1.7583	1.8432	1.85	1.7359	2.0183	1.9756	1.8307	2.0179	1.689	1.9071	1.7423	1.7247	1.7264	1.8248	1.8607	2.0717	1.854	1.7001	1.7852	1.8409	1.716	1.8512	1.6613	1.932	1.7778	1.7341	1.7192	1.9408	1.7215	1.7758	1.7741
Pyroglutamic acid	2.4843	2.4843	2.2114	2.519	2.3357	2.2771	2.3752	2.3181	2.3914	2.6532	2.6405	2.3179	2.6181	2.5758	2.8416	2.3932	2.5922	2.5898	2.4708	2.6076	2.8172	2.2247	2.5665	2.6476	2.4987	2.7841	2.6374	2.1159	1.6379	2.5142	1.7537	1.8392	2.3215	2.4571	1.966	2.1173	2.1853	2.2797	2.609	2.1953	2.4942	2.4394	2.4718	2.0866	2.6847	2.5142	1.9071	2.2235	2.452	2.6856	2.6876	1.9033	1.9354	2.061	2.4135	2.5986	2.6169	2.4079	2.7514	2.4914	2.7602	2.5726	2.2566	2.4639	2.4229	2.5156	2.6028	2.2607	1.9288	2.2174	2.1334	2.0881	2.0489	2.2081	1.649	1.7771	1.5768	1.615	1.5111	2.1986	2.1025	2.5732	2.0975	2.4318	2.2993	2.4537	2.6256	2.6384	2.2439	2.3262	2.2817	2.1823	1.8725	2.2149	2.0223	1.8812	1.9357
Pyruvic acid	0.0663	0.0663	0.0659	0.0646	0	0	0	0	0.0987	0.1241	0.1418	0.2101	0.2172	0.2823	0.2972	0.1434	0.1755	0.132	0.2143	0	0	0.2682	0	0	0.1441	0	0	0.0376	0	0	0	0.0787	0.143	0.1089	0.0646	0	0.0765	0.0333	0.0378	0.0364	0.0764	0	0.056	0	0	0	0	0	0	0.0727	0.0528	0	0	0	0.12	0.1958	0.1671	0.1475	0	0.0766	0.1362	0	0	0	0	0	0	0	0	0	0	0	0.0441	0	0	0	0	0	0	0.0812	0.1848	0.1408	0.1047	0	0	0.0735	0	0.0516	0.0535	0	0	0	0	0	0	0	0
Raffinose	0.2962	0.2962	0.2914	0.2552	0.2235	0.262	0.2758	0.2573	0.2184	0.312	0.3114	0.2849	0.3182	0.276	0.3356	0.2586	0.3136	0.316	0.2781	0.2791	0.2531	0.2499	0.2898	0.2509	0.266	0.259	0.251	0.3117	0.2496	0.3381	0.3014	0.2274	0.3307	0.315	0.2322	0.3125	0.3106	0.2922	0.2667	0.2565	0.2676	0.2573	0.2907	0.281	0.2803	0.2719	0.2666	0.298	0.308	0.1701	0.2765	0.2509	0.2569	0.2483	0.1574	0.2324	0.286	0.1591	0.2894	0.3051	0.3225	0.2566	0.2492	0.2732	0.2606	0.2202	0.2824	0.2558	0.239	0.2322	0.8816	0.2945	0.2693	0.3143	0.2545	0.3056	0.2765	0.278	0.2922	0.2516	0.3028	0.3137	0.2038	0.2639	0.281	0.3165	0.2505	0.2837	0.2569	0.3143	0.2863	0.2689	0.2618	0.2933	0.2584	0.2977	0.2931
Serine	1.0908	1.0908	1.2365	1.0812	0.7419	0.3722	0.3426	0.5064	1.3206	1.1837	1.2301	1.2096	1.125	1.2468	1.2726	1.0735	0.9938	0.8942	1.1035	0.8455	0.6586	0.9448	0.5034	0.6475	0.9325	0.521	0.5623	1.2101	0	0	0	1.1167	1.3116	1.2511	0.8405	1.0237	1.1253	0.9468	0.6902	0.8606	0.6339	0	0.3742	0	0	0	0	0	0	1.152	1.237	0	0	0	1.1564	1.1882	1.1687	1.1816	0.9381	1.1446	1.2836	0.5855	0.5297	1.0425	0.3384	0.2941	0.5997	0	0	0.4223	0	0	1.1683	1.2977	0	0	0	0	0	1.2703	1.1576	1.2601	1.1777	0.5109	0.9153	0.8494	0	0.4291	0.5022	0	0	0	0	0	0	0	0
Stachyose	0.7227	0.7227	0.7325	0.6746	0.6806	0.7267	0.7304	0.685	0.6849	0.7303	0.7117	0.6877	0.6433	0.6847	0.7445	0.6942	0.6981	0.7161	0.673	0.707	0.7253	0.6417	0.6778	0.7312	0.69	0.699	0.7519	0.7486	0.7583	0.9554	0.7435	0.6525	0.7861	0.8001	0.6729	0.7631	0.7497	0.7534	0.6776	0.6641	0.6936	0.764	0.7232	0.6787	0.697	0.703	0.6841	0.7364	0.7933	0.695	0.701	0.6673	0.6657	0.7574	0.6463	0.6994	0.6688	0.6324	0.7041	0.8447	0.7271	0.7013	0.7126	0.6994	0.7271	0.7976	0.6726	0.6975	0.7511	0.6737	0.2057	0.7824	0.7126	0.7915	0.7077	0.7753	0.7287	0.7444	0.7269	0.7201	0.7369	0.8276	0.7141	0.6792	0.7018	0.7157	0.6949	0.7003	0.6817	0.7831	0.7172	0.7267	0.6792	0.7667	0.6598	0.7106	0.7047
Succinic acid	0.1352	0.1352	0.1455	0.1378	0.225	0.3451	0.5792	0.3972	0.1253	0.1455	0.1188	0.1173	0.1628	0.1294	0.1226	0.1366	0.1501	0.1926	0.1405	0.2246	0.222	0.1388	0.2381	0.1993	0.175	0.2727	0.3735	0.1464	0.8934	1.2519	0.9075	0.1274	0.1467	0.149	0.1392	0.1721	0.1558	0.1721	0.1748	0.1669	0.2697	0.3483	0.3328	0.4338	0.4806	0.4715	0.5715	0.6321	0.7264	0.1477	0.1468	0.4172	0.759	0.7847	0.1161	0.1521	0.1469	0.148	0.1718	0.1658	0.1656	0.0333	0.2063	0.151	0.2252	0.2798	0.2189	0.2773	0.2369	0.1478	0.4463	0.4071	0.1359	0.1604	0.6324	0.9581	0.863	0.8288	1.0166	0.14	0.1792	0.1494	0.158	0.1651	0.1435	0.1503	0.3084	0.2026	0.173	0.4264	0.317	0.2994	0.4945	0.4739	0.3178	0.6746	0.5868
Sucrose	0.3042	0.3042	0.3063	0.2824	0.0058	0.0028	0.0045	0.0053	0.2654	0.307	0.2906	0.2768	0.2771	0.2555	0.2543	0.276	0.1853	0.0967	0.2696	0.0189	0	0.231	0.0099	0.0051	0.1564	0.0079	0.0063	0.3095	0	0	0	0.2808	0.2087	0.3148	0.1489	0.1744	0.2034	0.0253	0	0	0	0	0	0	0	0	0	0.0088	0	0.2895	0.2947	0	0	0	0.2424	0.2749	0.2776	0.2596	0.0889	0.1221	0.2693	0	0	0.1573	0	0	0	0	0	0	0.0429	0	0.2948	0.3219	0	0	0	0	0	0.2927	0.2852	0.3215	0.23	0	0.134	0.1375	0	0	0	0	0	0	0	0	0	0	0
Thiamine diphosphate	0.0255	0.0255	0.0422	0.0437	0.0437	0.0513	0.0487	0.0491	0.0425	0.0394	0.04	0.0382	0.0365	0.0394	0.0458	0.0436	0.041	0.0433	0.0427	0.0441	0.0499	0.0369	0.0473	0.0492	0.04	0.0465	0.0514	0.0215	0.0226	0.0354	0.0255	0.0252	0.0282	0.0257	0.019	0.0301	0.0247	0.0298	0.0179	0.0248	0.0242	0.0301	0.023	0.0261	0.0237	0.0241	0.0245	0.0258	0.0254	0.0433	0.0402	0.0406	0.0377	0.0434	0.032	0.0415	0.0355	0.0426	0.0446	0.0428	0.0461	0.0464	0.0402	0.0441	0.0481	0.0482	0.042	0.0424	0.0433	0.042	0.9071	0.0523	0.0275	0.027	0.0232	0.0204	0.0203	0.0151	0	0.0168	0.0265	0.025	0.0185	0.0229	0.0181	0.0253	0.0247	0.0214	0.021	0.0297	0.0213	0.0272	0.0264	0.0227	0.0165	0.0225	0.0209
Threonine	0.9117	0.9117	1.1325	1.0845	0.8049	0.9591	0.8863	0.8845	1.2036	1.1444	1.1339	1.0904	1.0614	1.097	1.1738	1.0812	1.0784	1.0328	1.0192	0.8793	0.7674	0.9718	0.884	0.9995	1.0404	0.9412	0.9289	0.9999	0.1856	0	0	0.9296	1.1247	1.1083	1.1292	0.8439	1.3031	0.5665	0.8197	0.8168	0.7155	0.7127	0.7802	0.7186	0.7034	0.6922	0.5585	0.5473	0.5527	1.1205	1.0877	0.7241	0.6551	0.7062	1.0033	1.0643	1.0673	0.9944	1.0328	1.34	1.1271	1.0299	1.0433	1.01	0.651	0.816	0.9198	0.6384	0.85	0.9782	0.4795	0.9368	0.9765	1.1012	0.2153	0	0	0	0	1.1248	1.0191	1.1356	1.2201	0.5055	1.0266	0.991	0.6755	0.7433	0.644	0.8953	0.4355	0.641	0.5087	0.7511	0.6525	0.2884	0.4525
Trehalose	0.3828	0.3828	0.4238	0.4035	0.3677	0.4068	0.4228	0.411	0.3796	0.4372	0.4245	0.3972	0.4069	0.4279	0.4372	0.3747	0.4154	0.413	0.3965	0.405	0.4061	0.3683	0.3997	0.4378	0.4002	0.4235	0.4002	0.4309	0.3887	0.5375	0.4334	0.3711	0.4449	0.4461	0.3764	0.395	0.4006	0.3943	0.4332	0.424	0.3779	0.3946	0.4052	0.4284	0.4025	0.4208	0.3813	0.4252	0.4706	0.3779	0.4137	0.3854	0.3822	0.4771	0.3722	0.3547	0.4015	0.3731	0.385	0.435	0.3959	0.3818	0.3801	0.3627	0.4227	0.3952	0.4123	0.4126	0.4123	0.3713	0	0.4483	0.4094	0.4179	0.3844	0.4436	0.4084	0.3999	0.41	0.4105	0.4147	0.422	0.3805	0.401	0.407	0.4064	0.3742	0.4331	0.3841	0.4424	0.4131	0.3844	0.3727	0.4127	0.3808	0.4313	0.4159
Tryptophan	0.5685	0.5685	0.6005	0.5714	0.5578	0.6196	0.6085	0.5584	0.5934	0.6209	0.5676	0.5707	0.5841	0.5979	0.6111	0.5601	0.6059	0.5875	0.5595	0.5895	0.5607	0.5118	0.5911	0.6088	0.6033	0.5939	0.5729	0.481	0.4565	0.6409	0.5057	0.45	0.5011	0.5061	0.4525	0.4081	0.4733	0.5345	0.5579	0.5399	0.4623	0.4999	0.5128	0.5495	0.5642	0.5046	0.503	0.5607	0.4625	0.51	0.4717	0.6192	0.3511	0.5971	0.4297	0.4754	0.5828	0.4837	0.5688	0.6219	0.6113	0.6006	0.5327	0.7046	0.5945	0.4083	0.5752	0.5965	0.5374	0.4927	0.6401	0.6121	0.4726	0.4919	0.5178	0.4979	0.5545	0.5231	0.5234	0.4875	0.5005	0.626	0.5119	0.5487	0.4759	0.4932	0.4846	0.5753	0.4467	0.5468	0.3752	0.5423	0.4954	0.5372	0.3595	0.3877	0.4086
Tyrosine	0.3813	0.3813	0.4078	0.4111	0.3391	0.3234	0.3673	0.3353	0.4149	0.3792	0.3963	0.3933	0.3992	0.4033	0.3969	0.3558	0.3745	0.3658	0.3716	0.3612	0.3639	0.3538	0.3353	0.3809	0.3385	0.3441	0.4079	0.3673	0.3841	0.4268	0.3421	0.3766	0.4553	0.4761	0.374	0.4042	0.3711	0.3724	0.3474	0.3114	0.3573	0.3851	0.3843	0.3007	0.3316	0.2993	0.3398	0.3537	0.3942	0.4248	0.4407	0.3374	0.3321	0.3497	0.3684	0.4446	0.401	0.3856	0.3799	0.4535	0.3471	0.334	0.3441	0.3386	0.3536	0.3856	0.3072	0.2931	0.4377	0.3605	0.4669	0.3976	0.3599	0.4406	0.2935	0.3787	0.3394	0.3083	0.3285	0.4373	0.4231	0.4617	0.3826	0.3481	0.373	0.312	0.3105	0.3076	0.329	0.3391	0.3575	0.3747	0.2978	0.2652	0.2887	0.3708	0.3274
Uracil	0.0178	0.0178	0.0192	0.0195	0	0.0454	0.0539	0.0199	0.0173	0.0185	0.0174	0.0145	0.0121	0.0078	0	0.0165	0	0	0.0118	0	0	0.0041	0	0	0	0.013	0.023	0.0223	0.0491	0.0344	0.0355	0.0166	0.013	0.0161	0	0	0	0	0	0	0	0	0	0	0	0	0.0144	0.0181	0.022	0.0206	0.0204	0.0218	0.0216	0.0245	0.0177	0.015	0.0118	0.0127	0	0	0	0.0053	0.0041	0	0.0102	0.009	0	0.016	0.0166	0.0128	0.0231	0.0258	0.0203	0.0233	0	0.0132	0.0117	0.0191	0.0257	0.0197	0	0.0093	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Uridine	0.0203	0.0203	0.029	0.028	0	0	0	0	0.0301	0.0289	0.0263	0.0256	0.0184	0.0087	0	0	0	0	0.0187	0	0	0.0121	0	0	0	0	0	0.0213	0	0	0	0.0155	0.0152	0.0156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0251	0.0256	0	0	0	0.0273	0.0221	0.0212	0.018	0	0	0.0149	0	0	0	0	0	0	0	0	0	0	0	0.0226	0.0231	0	0	0	0	0	0.0236	0.0121	0.0185	0.0076	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Valine	1.6415	1.6415	1.7022	1.6779	1.7226	2.0077	1.9617	1.8126	1.7541	1.8078	1.7788	1.6515	1.6654	1.7166	1.8389	1.6689	1.7128	1.713	1.578	1.6787	1.8577	1.5456	1.823	1.8879	1.6994	1.8724	1.9732	1.6775	1.875	2.3825	1.9064	1.4748	1.7353	1.6904	1.6049	1.5915	1.6377	1.663	1.7055	1.6705	1.7951	1.8571	1.9052	1.8133	1.8415	1.8852	1.7195	1.8149	2.0687	1.6543	1.629	1.7543	1.6121	1.7302	1.4872	1.5652	1.609	1.5371	1.5819	1.7907	1.8216	1.7572	1.7588	1.4881	1.7366	1.7402	1.8129	1.8172	1.7884	1.6155	1.9659	2.0832	1.5719	1.6831	1.6818	1.9253	1.7991	1.8862	1.8559	1.7613	1.6027	1.7231	1.6577	1.4906	1.5965	1.5951	1.6214	1.7528	1.6027	1.9716	1.7323	1.671	1.7666	1.8581	1.6457	1.8741	1.7943
cis-Aconitic acid	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	0.0147	0.0133	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0073	0.0075	0.01	0.0099	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	0.0152	0.0183	0.0164	0.0198	0.0196	0	0	0	0	0	0	0	0	0	0	0.0126	0	0	0	0	0	0.0152	0
sn-Glycero-3-phosphocholine	0.0949	0.0949	0.0982	0.0885	0.0559	0.0368	0.053	0.0198	0.1226	0.0944	0.0923	0.0924	0.0921	0.0787	0.0919	0.0809	0.0915	0.0782	0.0779	0.0623	0.0638	0.0744	0.0588	0.0595	0.0838	0.0373	0.0474	0.097	0	0	0	0.0778	0.0946	0.0979	0.0899	0.0984	0.0863	0.0908	0.0619	0.0804	0.0578	0	0.036	0	0	0	0	0	0	0.0898	0.1238	0.009	0	0	0.0961	0.0924	0.1206	0.0872	0.1076	0.0998	0.1034	0.0318	0.0322	0.1054	0.0248	0.0228	0	0	0	0	0	0	0.0851	0.0932	0	0	0	0	0	0.0978	0.0945	0.1199	0.104	0.0297	0.0857	0.0835	0	0	0.0181	0	0	0.0159	0	0	0	0	0
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Match	HMDB	PubChem	ChEBI	KEGG	METLIN
2,3-Butanediol	2,3-Butanediol	HMDB0003156	262	62064	C00265	104
Acetic acid	Acetic acid	HMDB0000042	176	15366	C00033	3206
Acetoin	Acetoin	HMDB0003243	179	15688	C00466	103
Adenosine	Adenosine	HMDB0000050	60961	16335	C00212	86
Alanine	Alanine	NA	NA	NA	C01401	NA
Arginine	L-Arginine	HMDB0000517	6322	16467	C00062	5502
Asparagine	L-Asparagine	HMDB0000168	6267	17196	C00152	14
Aspartic acid	L-Aspartic acid	HMDB0000191	5960	17053	C00049	5206
Betaine	Betaine	HMDB0000043	248	41139	C00719	287
Choline	Choline	HMDB0000097	305	15354	C00114	56
Citric acid	Citric acid	HMDB0000094	311	30769	C00158	124
Ethanol	Ethanol	HMDB0000108	702	16236	C00469	3203
Formic acid	Formic acid	HMDB0000142	284	30751	C00058	3202
Fructose	D-Fructose	HMDB0000660	439709	28645	C00095	135
Fumaric acid	Fumaric acid	HMDB0000134	444972	18012	C00122	3242
Glucose	D-Glucose	HMDB0000122	64689	15903	C00031	133
Glutamic acid	Glutamic acid	HMDB0000148	33032	16015	C00302	5174
Glycine	Glycine	HMDB0000123	750	15428	C00037	20
Isoleucine	Isoleucine	HMDB0000172	6306	17191	C00407	5193
Isovaleric acid	Isovaleric acid	HMDB0000718	10430	28484	C08262	109
Lactic acid	Lactic acid	HMDB0000190	107689	422	C00186	5205
Leucine	Leucine	HMDB0000687	6106	15603	C00123	24
Lysine	Lysine	HMDB0000182	5962	18019	C00047	5200
Mannose	D-Mannose	HMDB0000169	185698	28729	C00159	NA
Methanol	Methanol	HMDB0001875	887	17790	C00132	4201
Methionine	Methionine	HMDB0000696	6137	16643	C00073	5664
Niacinamide	Niacinamide	HMDB0001406	936	17154	C00153	1497
Nicotinic acid	Nicotinic acid	HMDB0001488	938	15940	C00253	6272
Ornithine	Ornithine	HMDB0000214	6262	15729	C00077	27
Phenylalanine	Phenylalanine	HMDB0000159	6140	17295	C00079	28
Pyroglutamic acid	Pyroglutamic acid	HMDB0000267	7405	18183	C01879	3251
Pyruvic acid	Pyruvic acid	HMDB0000243	1060	32816	C00022	117
Raffinose	Raffinose	HMDB0003213	439242	16634	C00492	138
Serine	Serine	HMDB0000187	5951	17115	C00065	5203
Stachyose	Stachyose	HMDB0003553	439531	17164	C01613	6951
Succinic acid	Succinic acid	HMDB0000254	1738118	15741	C00042	114
Sucrose	Sucrose	HMDB0000258	5988	17992	C00089	137
Thiamine diphosphate	Thiamine pyrophosphate	HMDB0001372	1132	9532	C00068	2832
Threonine	L-Threonine	HMDB0000167	6288	16857	C00188	32
Trehalose	Trehalose	HMDB0000975	7427	16551	C01083	5913
Tryptophan	L-Tryptophan	HMDB0000929	6305	16828	C00078	5879
Tyrosine	L-Tyrosine	HMDB0000158	6057	17895	C00082	34
Uracil	Uracil	HMDB0000300	1174	17568	C00106	258
Uridine	Uridine	HMDB0000296	6029	16704	C00299	90
Valine	L-Valine	HMDB0000883	6287	16414	C00183	5842
cis-Aconitic acid	cis-Aconitic acid	HMDB0000072	643757	32805	C00417	5130
sn-Glycero-3-phosphocholine	Glycerophosphocholine	HMDB0000086	657272	16870	C00670	370
METABOLITES_END
#END