#METABOLOMICS WORKBENCH jennifermatthews_20231014_205552 DATATRACK_ID:4400 STUDY_ID:ST002933 ANALYSIS_ID:AN004811 PROJECT_ID:PR001824
VERSION             	1
CREATED_ON             	October 16, 2023, 3:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Coral endosymbiont growth is enhanced by metabolic interactions with bacteria
PR:PROJECT_SUMMARY               	Bacteria are key contributors to microalgae resource acquisition, competitive
PR:PROJECT_SUMMARY               	performance, and functional diversity, but their potential metabolic
PR:PROJECT_SUMMARY               	interactions with coral microalgal endosymbionts (Symbiodiniaceae) have been
PR:PROJECT_SUMMARY               	largely overlooked. Here, we show that altering the bacterial composition of two
PR:PROJECT_SUMMARY               	widespread Symbiodiniaceae species, during their free-living stage, results in a
PR:PROJECT_SUMMARY               	significant shift in their cellular metabolism. Indeed, the abundance of
PR:PROJECT_SUMMARY               	monosaccharides and the key phytohormone indole-3-acetic acid (IAA) were
PR:PROJECT_SUMMARY               	correlated with the presence of specific bacteria, including members of the
PR:PROJECT_SUMMARY               	Labrenzia (Roseibium) and Marinobacter genera. Single-cell stable isotope
PR:PROJECT_SUMMARY               	tracking revealed that these two bacterial genera are involved in reciprocal
PR:PROJECT_SUMMARY               	exchanges of carbon and nitrogen with Symbiodiniaceae. We identified the
PR:PROJECT_SUMMARY               	provision of IAA by Labrenzia and Marinobacter, and this metabolite caused a
PR:PROJECT_SUMMARY               	significant growth enhancement of Symbiodiniaceae. By unravelling these
PR:PROJECT_SUMMARY               	interkingdom interactions, our work demonstrates how specific bacterial
PR:PROJECT_SUMMARY               	associates fundamentally govern Symbiodiniaceae fitness.
PR:INSTITUTE                     	University of Technology Sydney
PR:LAST_NAME                     	Matthews
PR:FIRST_NAME                    	Jennifer
PR:ADDRESS                       	15 Broadway, Sydney, NSW, 2007, Australia
PR:EMAIL                         	jennifer.matthews@uts.edu.au
PR:PHONE                         	0432404274
PR:FUNDING_SOURCE                	HFSP
#STUDY
ST:STUDY_TITLE                   	Coral endosymbiont growth is enhanced by metabolic interactions with bacteria
ST:STUDY_SUMMARY                 	Bacteria are key contributors to microalgae resource acquisition, competitive
ST:STUDY_SUMMARY                 	performance, and functional diversity, but their potential metabolic
ST:STUDY_SUMMARY                 	interactions with coral microalgal endosymbionts (Symbiodiniaceae) have been
ST:STUDY_SUMMARY                 	largely overlooked. Here, we show that altering the bacterial composition of two
ST:STUDY_SUMMARY                 	widespread Symbiodiniaceae species, during their free-living stage, results in a
ST:STUDY_SUMMARY                 	significant shift in their cellular metabolism. Indeed, the abundance of
ST:STUDY_SUMMARY                 	monosaccharides and the key phytohormone indole-3-acetic acid (IAA) were
ST:STUDY_SUMMARY                 	correlated with the presence of specific bacteria, including members of the
ST:STUDY_SUMMARY                 	Labrenzia (Roseibium) and Marinobacter genera. Single-cell stable isotope
ST:STUDY_SUMMARY                 	tracking revealed that these two bacterial genera are involved in reciprocal
ST:STUDY_SUMMARY                 	exchanges of carbon and nitrogen with Symbiodiniaceae. We identified the
ST:STUDY_SUMMARY                 	provision of IAA by Labrenzia and Marinobacter, and this metabolite caused a
ST:STUDY_SUMMARY                 	significant growth enhancement of Symbiodiniaceae. By unravelling these
ST:STUDY_SUMMARY                 	interkingdom interactions, our work demonstrates how specific bacterial
ST:STUDY_SUMMARY                 	associates fundamentally govern Symbiodiniaceae fitness.
ST:INSTITUTE                     	University of Technology Sydney
ST:LAST_NAME                     	Matthews
ST:FIRST_NAME                    	Jennifer
ST:ADDRESS                       	15 Broadway, Sydney, NSW, 2007, Australia
ST:EMAIL                         	jennifer.matthews@uts.edu.au
ST:PHONE                         	0432404274
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Symbiodiniaceae
#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           	-	Sample 4	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	RAW_FILE_NAME=JM 4_UNK-0017_14102020_17   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 23	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 23_UNK-0039_14102020_39   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 16	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	RAW_FILE_NAME=JM 16_UNK-0037_14102020_37   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 7	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 7_UNK-0028_14102020_28   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 28	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	RAW_FILE_NAME=JM 28_UNK-0035_14102020_35   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 26	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 26_UNK-0029_14102020_29   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 15	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	RAW_FILE_NAME=JM 15_UNK-0034_14102020_34   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 29	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 29_UNK-0011_14102020_11   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 8	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	RAW_FILE_NAME=JM 8_UNK-0013_14102020_13   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 17	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 17_UNK-0026_14102020_26   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 9	Genotype:Breviolum minutum | Treatment:Untreated	RAW_FILE_NAME=JM 9_UNK-0027_14102020_27   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 3	Genotype:Breviolum minutum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 3_UNK-0041_14102020_41   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 24	Genotype:Breviolum minutum | Treatment:Untreated	RAW_FILE_NAME=JM 24_UNK-0031_14102020_31   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 2	Genotype:Breviolum minutum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 2_UNK-0043_14102020_43   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 10	Genotype:Breviolum minutum | Treatment:Untreated	RAW_FILE_NAME=JM 10_UNK-0022_14102020_22   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 1	Genotype:Breviolum minutum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 1_UNK-0042_14102020_42   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 6	Genotype:Breviolum minutum | Treatment:Untreated	RAW_FILE_NAME=JM 6_UNK-0016_14102020_16   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 22	Genotype:Breviolum minutum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 22_UNK-0015_14102020_15   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 20	Genotype:Breviolum minutum | Treatment:Untreated	RAW_FILE_NAME=JM 20_UNK-0044_14102020_44   Area
SUBJECT_SAMPLE_FACTORS           	-	Sample 19	Genotype:Breviolum minutum | Treatment:Ab+Tx	RAW_FILE_NAME=JM 19_UNK-0030_14102020_30   Area
#COLLECTION
CO:COLLECTION_SUMMARY            	Sampled from Symbiodiniaceae cultures in F/2 media
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Symbiodiniaceae cultures Two Symbiodiniaceae cultures were targeted from
TR:TREATMENT_SUMMARY             	existing stocks at the University of Technology Sydney, Symbiodinium
TR:TREATMENT_SUMMARY             	microadriaticum (ITS2: A1, culture ID: RT61), and Breviolum minutum (ITS2: B1,
TR:TREATMENT_SUMMARY             	culture ID: RT2, CCMP2463) as preliminary trials allowed these cultures to be
TR:TREATMENT_SUMMARY             	maintained for extended periods in an extracellular bacteria-free state. Each
TR:TREATMENT_SUMMARY             	Symbiodiniaceae species was sub-cultured (n = 10 per Symbiodiniaceae species) by
TR:TREATMENT_SUMMARY             	adding 10 mL of original cultures in 90 mL of autoclaved and filter sterilised
TR:TREATMENT_SUMMARY             	(0.22 µm) artificial seawater (ASW) and F/2 media. Cultures were grown for one
TR:TREATMENT_SUMMARY             	month (to achieve a minimum cell density of 106 cells/mL) at 26˚C with an
TR:TREATMENT_SUMMARY             	irradiance of 85 ± 15 µmol photons m-2 s-1 (Philips TLD 18W/54 fluorescent
TR:TREATMENT_SUMMARY             	tubes, 10 000 K on a 12h:12h light:dark cycle). Before use, cells were
TR:TREATMENT_SUMMARY             	centrifuged at 700 × g for 10 mins at 26˚C and rinsed twice with ASW to remove
TR:TREATMENT_SUMMARY             	residual media solution. Cells were resuspended in 100 mL ASW + F/2 media in
TR:TREATMENT_SUMMARY             	sterile culture flasks. Untreated cultures Untreated Symbiodiniaceae cultures (n
TR:TREATMENT_SUMMARY             	= 5) were maintained as above alongside the Ab+Tx treatments (below). Antibiotic
TR:TREATMENT_SUMMARY             	treatment (AbTx) Each antibiotic treatment subculture (n = 5 per Symbiodiniaceae
TR:TREATMENT_SUMMARY             	species) was provided with TritonX-100 detergent added to a final concentration
TR:TREATMENT_SUMMARY             	of 20 µg/mL and placed on a shaker at mid speed for 30 s. All cultures (Ab+Tx
TR:TREATMENT_SUMMARY             	treatment and untreated) were immediately centrifuged at 700 × g for 10 mins at
TR:TREATMENT_SUMMARY             	26˚C, and the supernatant discarded. Cells were rinsed in 20 mL ASW and
TR:TREATMENT_SUMMARY             	centrifuged at 700 x g for 10 mins at 26˚C. Cells were transferred to sterile
TR:TREATMENT_SUMMARY             	culture flasks and resuspended in 9 ml ASW+F/2. An aliquot of 1 mL custom
TR:TREATMENT_SUMMARY             	antibiotic mix (Penicillin at 31.25 µg mL-1, Streptomycin and Kanamycin at 50
TR:TREATMENT_SUMMARY             	µg mL-1, and Neomycin, Ciprofloxacin and Ampicillin all at 100 µg mL-1; Ab+Tx)
TR:TREATMENT_SUMMARY             	was added to each antibiotic treatment flask (and 1 mL ASW added to each
TR:TREATMENT_SUMMARY             	untreated flask), and flasks were replaced in the incubator. After 48 hours, 90
TR:TREATMENT_SUMMARY             	mL ASW + F/2 was added to all cultures. Cultures were allowed to recover for 5
TR:TREATMENT_SUMMARY             	days prior to metabolism quenching.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Seven days after the antibiotic treatment process, 3 × 1 mL aliquots were
SP:SAMPLEPREP_SUMMARY            	collected from each culture flask for flow cytometry cell counting of both
SP:SAMPLEPREP_SUMMARY            	bacteria and Symbiodiniaceae cells, bacteria community analysis via 16S rRNA
SP:SAMPLEPREP_SUMMARY            	amplicon sequencing analysis, and Symbiodiniaceae photophysiological
SP:SAMPLEPREP_SUMMARY            	measurements (methods described in more detail below). The remaining
SP:SAMPLEPREP_SUMMARY            	Symbiodiniaceae cells were concentrated by centrifugation at 700 × g for 10
SP:SAMPLEPREP_SUMMARY            	mins at 26˚C, the media discarded, and Symbiodiniaceae pellets snap frozen in
SP:SAMPLEPREP_SUMMARY            	liquid nitrogen for metabolite profiling.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Shimadzu GC-2010
CH:COLUMN_NAME                   	Agilent DB5-MS (15m x 0.25mm, 0.25um)
CH:SOLVENT_A                     	helium
CH:SOLVENT_B                     	helium
CH:FLOW_GRADIENT                 	10°C min-1
CH:FLOW_RATE                     	1 mL/min
CH:COLUMN_TEMPERATURE            	100-320
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Shimazdu 2030
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Approximately 520 quantifying MRM targets were collected using Shimadzu Smart
MS:MS_COMMENTS                   	Database along with qualifier for each target which covers about 350 endogenous
MS:MS_COMMENTS                   	metabolites and multiple 13C labelled internal standards. Both chromatograms and
MS:MS_COMMENTS                   	MRMs were evaluated using the Shimadzu GCMS browser and LabSolutions Insight
MS:MS_COMMENTS                   	software.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative abundance
MS_METABOLITE_DATA_START
Samples	Sample 4	Sample 23	Sample 16	Sample 7	Sample 28	Sample 26	Sample 15	Sample 29	Sample 8	Sample 17	Sample 9	Sample 3	Sample 24	Sample 2	Sample 10	Sample 1	Sample 6	Sample 22	Sample 20	Sample 19
Factors	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	Genotype:Symbiodinium microadriaticum | Treatment:Untreated	Genotype:Symbiodinium microadriaticum | Treatment:Ab+Tx	Genotype:Breviolum minutum | Treatment:Untreated	Genotype:Breviolum minutum | Treatment:Ab+Tx	Genotype:Breviolum minutum | Treatment:Untreated	Genotype:Breviolum minutum | Treatment:Ab+Tx	Genotype:Breviolum minutum | Treatment:Untreated	Genotype:Breviolum minutum | Treatment:Ab+Tx	Genotype:Breviolum minutum | Treatment:Untreated	Genotype:Breviolum minutum | Treatment:Ab+Tx	Genotype:Breviolum minutum | Treatment:Untreated	Genotype:Breviolum minutum | Treatment:Ab+Tx
2-Hydroxybutyric acid	0.001307549	0.00249848	0.001894168	0.002587739	0.002309704	0.003440907	0.004031323	0.002095001	0.004346371	0.002655532	0.001639743	0.001460268	0.002453371	0.001618794	0.001808709	0.001225124	0.002261151	0.001586089	0.002099723	0.001449947
3-Hydroxybutyric acid	0.032161937	0.030299173	0.042045913	0.033905105	0.030873966	0.028099893	0.029888829	0.038268747	0.034676568	0.03264323	0.037586917	0.035377596	0.031684234	0.029999586	0.032071463	0.033868019	0.047781001	0.031885673	0.032543122	0.032759953
Acetoacetic acid	0.000781907	0.000658062	0.000804078	0.000745849	0.000557864	0.000810873	0.000787032	0.000615181	0.000847018	0.000707491	0.000953401	0.000823945	0.000828352	0.000527545	0.000982036	0.000539988	0.000940376	0.000676039	0.000919277	0.000544895
Adipic acid	0.003306642	0.005082855	0.005194674	0.004864003	0.005035844	0.005421459	0.005377462	0.003681471	0.004514188	0.004762447	0.004621127	0.006463696	0.003787476	0.003718643	0.004180309	0.004657785	0.004346759	0.004769151	0.004061091	0.004884256
Arachidonic acid	0.002567066	0.003472258	0.002500451	0.003743283	0.003547869	0.00417813	0.005990561	0.003014873	0.004401244	0.003602136	0.003191114	0.002892939	0.002493018	0.001414007	0.002440974	0.00248975	0.002949098	0.002597098	0.002445919	0.002295344
Beta-Alanine	0.000504263	0.000968698	0.000618628	0.001218349	0.001569388	0.001026447	0.000664728	0.001753539	0.000637886	0.001241758	0.006514522	0.020367908	0.007321313	0.040034939	0.007255969	0.021987369	0.005981929	0.023235044	0.005495089	0.026363608
Capric acid	0.009434049	0.020290474	0.010616825	0.015913809	0.008899869	0.008509661	0.015416292	0.017076448	0.009476188	0.015447598	0.007936774	0.01418892	0.007736081	0.010141663	0.007449408	0.011340111	0.009261571	0.011551964	0.01110903	0.011795668
Caprylic acid	0.006341911	0.019871316	0.00895291	0.018217474	0.009071559	0.015082204	0.013626389	0.020266171	0.011484882	0.018359291	0.009648309	0.015400416	0.012349367	0.013433071	0.009313776	0.013303469	0.01562109	0.014797649	0.011995089	0.01414536
Cholesterol	9.79E-05	0.00016517	4.66E-05	0.000197677	6.99E-05	0.000206568	9.45E-05	0.00026014	0.000264517	0.000207389	9.79E-05	0.000296422	0.000100304	8.93E-05	4.63E-05	6.04E-05	0.000109362	0.000142929	0.000112605	0.000129695
cis-Aconitic acid	0.001832478	0.002244338	0.001652403	0.001740168	0.00161383	0.001940023	0.001541879	0.001136986	0.001512276	0.001765378	0.001022723	0.001080856	0.000947123	0.000693174	0.000950415	0.00075771	0.001198773	0.000906004	0.000819471	0.000808656
Citramalic acid	0.000995413	0.001109546	0.000622235	0.001145429	0.000757662	0.001237663	0.001075913	0.001110743	0.00138475	0.001150845	0.00524732	0.003613443	0.004937578	0.002869005	0.007211764	0.002881466	0.004281107	0.003333831	0.007967521	0.003100178
Citric acid	1.814943981	1.416797249	1.604656964	1.800176843	1.655119437	1.512623867	1.418957979	1.622587682	1.768402787	1.58804641	3.547344903	4.087997437	3.249034756	3.014947108	3.630691971	3.289038004	3.246247595	3.381507003	3.612697945	3.44333836
D-Galactose	2.8464811	2.583111302	3.057890663	2.376437773	2.712274286	1.978138772	3.128235572	2.089167954	2.747231322	2.297743955	2.406969059	2.790477838	1.763946865	2.208178721	2.144313306	2.754646144	2.636512861	2.590647615	2.727670638	2.585954608
D-Glucose	4.188429501	4.619073691	4.464811161	4.184552074	4.004885511	3.951381221	4.414119831	4.269555343	3.940656961	4.256140582	4.497684272	5.624919171	4.366338637	4.603021918	4.33547331	5.204780888	4.650622156	4.967379552	4.540678614	5.099942693
D-Glucuronic acid	0.000226619	0.000131151	0.000195437	0.000137593	4.24E-05	0.000251019	0.000168678	5.14E-05	0.000213225	0.000142795	0.000211847	0.000372066	2.44E-05	0.000207119	0.000132455	0.000268248	0.000330896	0.000251887	0.000318158	0.000190255
D-Maltose	2.90993413	3.333996456	2.690234363	3.168908851	2.250527169	3.510051882	1.865445472	3.101388047	2.912976409	3.278586309	1.675933538	1.752890889	1.112549967	1.586099599	1.229166787	1.721773541	1.576152482	1.696130733	1.563128704	1.689209926
D-Mannose	0.003029711	0.017041727	0.016026355	0.008054183	0.010523196	0.003556829	0.009650766	0.008721619	0.004692111	0.009343589	0.014813253	0.03349662	0.016745781	0.036775857	0.018321664	0.038439266	0.020007697	0.031707974	0.036921761	0.035086317
D-Xylose	0.128953328	0.105857154	0.118957491	0.10794825	0.096404511	0.110337383	0.117920429	0.09028156	0.108860342	0.103606087	0.063219724	0.097039815	0.036516595	0.098190702	0.042055096	0.102920862	0.066516548	0.092413503	0.057451052	0.097606814
Dodecanoic acid	0.018556817	0.03308012	0.022076705	0.029522354	0.029188979	0.026897094	0.032934621	0.025323407	0.021638735	0.028705744	0.015156689	0.032842229	0.012342421	0.018374265	0.012805676	0.022707598	0.012872461	0.022849822	0.015458871	0.024116099
Eicosapentaenoic acid	0.002344865	0.002756933	0.002517373	0.003205536	0.004085728	0.003368565	0.005293123	0.003096806	0.004055632	0.00310696	0.002677812	0.002837347	0.002527751	0.002117345	0.002438231	0.003208692	0.003796086	0.002967257	0.00304658	0.002740144
Elaidic acid	0.000971041	0.001332133	0.001286913	0.001140774	0.001128136	0.000761773	0.001418655	0.001161092	0.000732667	0.001098943	0.001064175	0.002625107	0.001171451	0.001166065	0.000397848	0.00177981	0.000781335	0.001621333	0.001181361	0.001719575
Fructose 1-phosphate	0.006202519	0.011150417	0.006013039	0.009520923	0.005931769	0.009769259	0.004667806	0.006091996	0.008819884	0.009133149	0.015499243	0.005287738	0.002347476	0.002241983	0.007836769	0.002076169	0.010215815	0.006997649	0.010834451	0.004118208
Fumaric acid	0.00628319	0.008812489	0.006658714	0.009799924	0.006054712	0.013156999	0.010148393	0.007625523	0.013562519	0.009848734	0.010105871	0.009344325	0.01542523	0.010109337	0.012051443	0.006648152	0.014046833	0.009604557	0.01159282	0.008847471
Galactitol	0.005826103	0.006745327	0.006033567	0.005811807	0.006506473	0.005007742	0.005484133	0.005734819	0.005086968	0.005824924	0.005516142	0.007332113	0.00488946	0.006433351	0.005676838	0.005333183	0.006072333	0.005680324	0.005928138	0.006176638
Galacturonic acid	0.003324743	0.00531791	0.004200291	0.004317376	0.005635617	0.003729114	0.003578625	0.005003377	0.004136471	0.004591944	0.008798627	0.01061181	0.004662082	0.014958886	0.00701042	0.008475181	0.00787216	0.010052534	0.009379729	0.010947163
Gamma-Aminobutyric acid	0.656641191	1.577381119	0.88795287	1.3066635	1.959498236	0.896522685	0.674098473	1.865203021	0.541353519	1.411442581	1.009369774	0.678251652	0.533552923	0.896211273	0.441308919	0.62557226	0.702161388	0.817001161	0.784948975	0.754200086
Gluconic acid	0.003949299	0.002573138	0.005275401	0.003012821	0.004645744	0.003350697	0.005947209	0.002477963	0.005613572	0.002853655	0.004077662	0.00413918	0.004205464	0.004930864	0.004533145	0.010569356	0.004790528	0.00607933	0.007693399	0.006368656
Glucose 6-phosphate	0.006317966	0.012538428	0.006730842	0.010137799	0.006611816	0.010144626	0.0049023	0.006401418	0.008937433	0.009805567	0.016686187	0.005453917	0.002560791	0.002545913	0.007912757	0.002193758	0.010619385	0.007181706	0.012087123	0.004288097
Glutamate, gamma-methyl ester	0.000208946	0.000128534	5.84E-05	0.000123881	0.000158648	0.000164005	2.79E-05	0.000132587	0.000269889	0.000137252	0.000247479	0.000640096	0.000122499	0.000802982	0.00010406	0.000312528	0.000216267	0.00052004	0.000304902	0.000535006
Glutaric acid	0.001765633	0.00250433	0.002701158	0.002260366	0.002106741	0.002382502	0.002706597	0.001561906	0.002305828	0.002177276	0.002617839	0.002925499	0.002872714	0.001948384	0.002558264	0.00228544	0.002381572	0.002416286	0.002488736	0.002324932
Glyceric acid	0.128873655	0.166207669	0.157615235	0.148613645	0.166309211	0.131919062	0.101991403	0.183926016	0.139922055	0.157666598	0.066311177	0.110208433	0.068771136	0.085081057	0.054906752	0.088996931	0.060490032	0.089875231	0.116346769	0.09351136
Glycerol	0.05104671	0.078231482	0.069079966	0.057730167	0.063796051	0.042224071	0.079094299	0.056532072	0.075871414	0.058679448	0.126058794	0.150846368	0.101557184	0.274727347	0.118328196	0.110891883	0.104391214	0.162901888	0.12577023	0.17482068
Glycine	0.123905711	0.078778867	0.118525699	0.0883098	0.176847094	0.074164497	0.099021149	0.103810345	0.080525535	0.086265877	0.122223142	0.260887432	0.130638948	0.350332255	0.125908768	0.234327504	0.113490585	0.266351969	0.23400457	0.277941915
Glycolic acid	0.07457874	0.10094932	0.09659949	0.09161952	0.096439709	0.097889861	0.10856879	0.074519542	0.093837479	0.091244561	0.171877765	0.144161498	0.138599865	0.148955169	0.128853102	0.114888785	0.128407753	0.136337061	0.195209819	0.136022114
Heptadecanoic acid	0.001597735	0.002394268	0.001979194	0.002185216	0.002262224	0.002109112	0.001981834	0.001884296	0.001857632	0.002143223	0.002520823	0.003495312	0.00248353	0.002175665	0.001944713	0.002714454	0.003098835	0.002992898	0.002365008	0.002797057
Indoleacetic acid	0.000333515	0.000243668	0.000346071	0.000239404	0.00031679	0.000191605	0.000330262	0.000152575	0.000286007	0.000217398	0.000344494	0.000230705	0.000220939	0.000293432	0.000190857	0.000291031	0.000285782	0.000244296	0.000307492	0.000218022
Itaconic acid	0.011258688	0.020357897	0.014513628	0.016811489	0.016171221	0.014696234	0.013028397	0.016521534	0.011412741	0.017096788	0.024196621	0.031403007	0.017847934	0.030675597	0.018628359	0.026903481	0.016317639	0.027701538	0.024608819	0.029121656
L-Alanine	0.728528439	0.814348511	0.759358927	0.778866144	0.907123723	0.667681958	0.568637744	1.033285908	0.573133829	0.82354563	2.123922837	3.55327096	1.434830386	3.348861147	1.688846254	3.41811511	1.62949499	3.184694428	2.802115431	3.376175036
L-Aspartic acid	0.027004431	0.047502375	0.04173646	0.03603878	0.045607858	0.030126059	0.026973356	0.031395416	0.016222528	0.036265657	0.036130975	0.069530988	0.035233828	0.042609679	0.033971809	0.037760928	0.02318535	0.051868727	0.061642423	0.050408856
L-Cysteine	0.393131915	0.887088293	0.430373965	0.638355757	0.745000645	0.430195891	0.583931206	0.639677157	0.423113561	0.648829274	0.21911793	0.259249867	0.167144869	0.386779687	0.19293569	0.217736706	0.200662754	0.272581807	0.182598527	0.284017015
L-Glutamic acid	0.053746754	0.146736886	0.066070881	0.123717141	0.110359849	0.09656039	0.043121636	0.166828818	0.044300748	0.133460809	0.159394831	0.559072746	0.154800753	0.609253911	0.136172636	0.42379064	0.128095113	0.455811424	0.2386296	0.511948734
L-Glutamine	0.000239447	0.000597566	0.00012969	0.000431042	0.000205242	0.000309125	0.000244215	0.000548506	0.000275773	0.00047156	0.000285756	0.000363528	0.000199082	0.00007215	0.000260553	0.000217539	0.000190287	0.000180941	0.000127538	0.000176558
L-Tryptophan	0.021952681	0.016513122	0.012599626	0.012676928	0.01275997	0.012164399	0.007542556	0.013218448	0.015145657	0.013643224	0.081615506	0.057552622	0.03575195	0.001551476	0.074636696	0.026602712	0.06390098	0.037356383	0.090499144	0.030686608
Malic acid	0.000702519	0.000747497	0.000868299	0.000707264	0.00097316	0.000769763	0.000875312	0.000518448	0.001213095	0.000685743	0.000296516	0.000655582	0.001735658	0.000744495	0.000331701	0.000510223	0.000628439	0.000628094	0.000434725	0.000568367
Malonic acid	0.001877232	0.001409869	0.001918302	0.001372256	0.000979871	0.00155042	0.00193927	0.001002262	0.002357247	0.001333702	0.001162602	0.000641684	0.001254811	0.00027477	0.001560901	0.000446101	0.00160603	0.000632771	0.001257091	0.000449225
Mannose 6-phosphate	0.006508811	0.0129131	0.006405992	0.010591262	0.006023945	0.010635333	0.004311008	0.006514628	0.009135309	0.010163581	0.017515584	0.005286944	0.002458623	0.00199454	0.007926148	0.001795978	0.000113751	0.007338063	0.012094132	0.004022456
Methylsuccinic acid	0.000721047	0.00121576	0.001333796	0.001038017	0.001025452	0.001189145	0.001199531	0.00051204	0.000694038	0.00098874	0.001347814	0.001187473	0.001373752	0.001104412	0.000814895	0.001055356	0.000782038	0.00111913	0.001406266	0.001088945
myo-Inositol	0.153228212	0.254886097	0.116455514	0.200748174	0.150204083	0.177027393	0.108478277	0.234998208	0.116754799	0.210209141	3.397885371	4.518098051	1.303912384	4.257908961	1.836195583	4.274695023	2.808253217	4.081139085	2.90183355	4.28286951
Myristic acid	0.028007113	0.044056594	0.03264859	0.039540219	0.042094935	0.035551875	0.044410236	0.036167337	0.040675148	0.038829006	0.055041293	0.133841345	0.048059129	0.063657162	0.052877985	0.091265284	0.053401314	0.086507676	0.073912244	0.093771191
Nicotinic acid	0.089962178	0.130748367	0.093760874	0.108573917	0.103196373	0.092352335	0.082472586	0.109960777	0.077894433	0.110408849	0.168020947	0.180729743	0.151227778	0.116315691	0.201336158	0.143014633	0.167817529	0.165913257	0.179178629	0.151416117
Oleic acid	0.004168222	0.008027432	0.01104404	0.006648665	0.00892304	0.004827758	0.008369655	0.004422068	0.003159881	0.005981481	0.005722521	0.012958761	0.004739852	0.006287718	0.002589401	0.008717339	0.002527798	0.008306068	0.005402293	0.009051442
Oxalic acid	0.017791158	0.02310267	0.021297872	0.020854037	0.021573361	0.019205134	0.022228699	0.019767558	0.018865654	0.020732349	0.017802751	0.016852941	0.017652749	0.01697792	0.018554146	0.01414	0.019175104	0.016561875	0.01526185	0.016110548
Palmitic acid	0.523501968	0.868039439	0.634868042	0.781430548	0.813885338	0.742559418	0.769573445	0.704182775	0.636328243	0.774053045	0.536181946	1.010448998	0.422008758	0.564771997	0.425997574	0.760793725	0.507855344	0.752689868	0.555603566	0.772099495
Palmitoleic acid	0.012989829	0.014832486	0.014156599	0.012755294	0.018983332	0.007165954	0.011974817	0.013351493	0.006461357	0.012026306	0.001428073	0.006107315	0.001026248	0.001371851	0.001260659	0.003861124	0.000695496	0.003230519	0.001505614	0.003582971
Pantothenic acid	0.000715346	0.000898043	0.000825994	0.000884924	0.000757409	0.000816829	0.00082421	0.000853655	0.00080225	0.000863363	0.002967449	0.004446124	0.002559435	0.002781192	0.002441942	0.003483555	0.003302463	0.003631535	0.002628616	0.003555043
Phosphoric acid	0.736137278	0.571315841	0.81870715	0.591290179	0.516676978	0.656799237	0.446442039	0.430740665	0.789209338	0.56253648	1.525829821	0.937746121	1.154638831	0.466653611	1.356976868	0.572753224	1.254866891	0.842707304	2.090230887	0.704885385
Pyroglutamic acid	1.096791699	1.743294008	1.258153173	1.695098845	1.357924372	1.570075263	1.023707316	1.867231652	1.014298003	1.718924942	3.012683988	4.14444637	3.181940485	3.623243906	3.454628204	3.296627781	3.144011154	3.6648358	3.385102864	3.6822209
Stearic acid	0.050318821	0.116386915	0.102967754	0.091671836	0.098362986	0.093191971	0.09928231	0.071376507	0.060253387	0.093156807	0.085739912	0.167008983	0.101443326	0.108342529	0.064093398	0.120576203	0.081547819	0.12718406	0.112183435	0.130691125
Succinic acid	0.078349737	0.168002678	0.097662671	0.135910316	0.124470544	0.111246019	0.097016457	0.144786984	0.092192816	0.139986499	0.147791919	0.161570751	0.080043935	0.200078885	0.074006366	0.144680897	0.091050408	0.151511656	0.13704093	0.164446259
Threonic acid	0.432765152	0.955608936	0.460304475	0.69709125	0.796911253	0.464255162	0.627457065	0.715564988	0.479914026	0.708130084	0.235525065	0.272676787	0.174411285	0.406474815	0.207895973	0.226030543	0.218722291	0.288108006	0.188051865	0.298292159
Trehalose	4.697805267	5.029325983	4.481032675	4.895919927	4.042247591	5.135897236	3.918515411	4.966727775	4.382308983	5.00696773	4.504925707	4.861685686	3.436356228	4.18068126	3.648350717	4.659691244	4.32219852	4.551428515	4.034880242	4.563342077
Turanose	4.659467179	4.909544854	4.408348853	4.837209388	3.963786654	5.107720642	3.925230473	4.922215526	4.335824561	4.944172602	4.496514261	4.853036849	3.419155523	4.203130586	3.727036235	4.662884319	4.339494978	4.569122296	4.04697468	4.571956735
Urea	0.015963241	0.023749956	0.01647701	0.024592738	0.025278106	0.021828195	0.027499489	0.029430866	0.009306836	0.024900439	0.051645917	0.050600119	0.022907503	0.06123272	0.015471388	0.033623104	0.02252391	0.045688789	0.027113707	0.047690161
Vitamin A	0.006051867	0.007874423	0.006434843	0.011364059	0.008181331	0.008357277	0.008628715	0.019309376	0.004209763	0.011726284	0.001739934	0.002521072	0.000845125	0.001165565	0.001165956	0.001761253	0.001131892	0.001818413	0.001075004	0.001726745
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB ID
2-Hydroxybutyric acid	HMDB0000008
3-Hydroxybutyric acid	HMDB0000357
Acetoacetic acid	HMDB0000060
Adipic acid	HMDB0000448
Arachidonic acid	HMDB0001043
Beta-Alanine	HMDB0000056
Capric acid	HMDB0000511
Caprylic acid	HMDB0000482
Cholesterol	HMDB0000067
cis-Aconitic acid	HMDB0000072
Citramalic acid	HMDB0000426
Citric acid	HMDB0000094
D-Galactose	HMDB0000143
D-Glucose	HMDB0000122
D-Glucuronic acid	HMDB0000127
D-Maltose	HMDB0000163
D-Mannose	HMDB0000169
D-Xylose	HMDB0000098
Dodecanoic acid	HMDB0000638
Eicosapentaenoic acid	HMDB0001999
Elaidic acid	HMDB0000573
Fructose 1-phosphate	HMDB0001076
Fumaric acid	HMDB0000134
Galactitol	HMDB0000107
Galacturonic acid	HMDB0002545
Gamma-Aminobutyric acid	HMDB0000112
Gluconic acid	HMDB0000625
Glucose 6-phosphate	HMDB0001401
Glutamate, gamma-methyl ester	HMDB0061715
Glutaric acid	HMDB0000661
Glyceric acid	HMDB0000139
Glycerol	HMDB0000131
Glycine	HMDB0000123
Glycolic acid	HMDB0000115
Heptadecanoic acid	HMDB0002259
Indoleacetic acid	HMDB0000197
Itaconic acid	HMDB0002092
L-Alanine	HMDB0000161
L-Aspartic acid	HMDB0000191
L-Cysteine	HMDB0000574
L-Glutamic acid	HMDB0000148
L-Glutamine	HMDB0000641
L-Tryptophan	HMDB0000929
Malic acid	HMDB0000744
Malonic acid	HMDB0000691
Mannose 6-phosphate	HMDB0001078
Methylsuccinic acid	HMDB0001844
myo-Inositol	HMDB0000211
Myristic acid	HMDB0000806
Nicotinic acid	HMDB0001488
Oleic acid	HMDB0000207
Oxalic acid	HMDB0002329
Palmitic acid	HMDB0000220
Palmitoleic acid	HMDB0003229
Pantothenic acid	HMDB0000210
Phosphoric acid	HMDB0002142
Pyroglutamic acid	HMDB0000267
Stearic acid	HMDB0000827
Succinic acid	HMDB0000254
Threonic acid	HMDB0000943
Trehalose	HMDB0000975
Turanose	HMDB0011740
Urea	HMDB0000294
Vitamin A	HMDB0000305
METABOLITES_END
#END