#METABOLOMICS WORKBENCH sjena_Purdue_20231116_080800 DATATRACK_ID:4467 STUDY_ID:ST002978 ANALYSIS_ID:AN004894 PROJECT_ID:PR001854
VERSION             	1
CREATED_ON             	November 16, 2023, 10:43 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
PR:PROJECT_TITLE                 	Potential Target Against Bacterial Vaginosis
PR:PROJECT_SUMMARY               	This study facilitates better understanding of the differential metabolism and
PR:PROJECT_SUMMARY               	growth requirements of vaginal microbes in suspension and biofilm growth
PR:PROJECT_SUMMARY               	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
PR:PROJECT_SUMMARY               	associated, protective and intermediate microbes for identifying target
PR:PROJECT_SUMMARY               	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
PR:PROJECT_SUMMARY               	and Gardnerella vaginalis as a therapeutic approach against BV.
PR:INSTITUTE                     	Purdue University
PR:DEPARTMENT                    	BME
PR:LABORATORY                    	Brubaker Lab
PR:LAST_NAME                     	Jena
PR:FIRST_NAME                    	Smrutiti
PR:ADDRESS                       	S. martin Jischke drive
PR:EMAIL                         	sjena@purdue.edu
PR:PHONE                         	5715659650
#STUDY
ST:STUDY_TITLE                   	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
ST:STUDY_TITLE                   	Potential Target Against Bacterial Vaginosis
ST:STUDY_SUMMARY                 	This study facilitates better understanding of the differential metabolism and
ST:STUDY_SUMMARY                 	growth requirements of vaginal microbes in suspension and biofilm growth
ST:STUDY_SUMMARY                 	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
ST:STUDY_SUMMARY                 	associated, protective and intermediate microbes for identifying target
ST:STUDY_SUMMARY                 	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
ST:STUDY_SUMMARY                 	and Gardnerella vaginalis as a therapeutic approach against BV.
ST:INSTITUTE                     	Purdue University
ST:DEPARTMENT                    	BME
ST:LABORATORY                    	Brubaker Lab
ST:LAST_NAME                     	Jena
ST:FIRST_NAME                    	Smrutiti
ST:ADDRESS                       	S. martin Jischke drive
ST:EMAIL                         	sjena@purdue.edu
ST:PHONE                         	5715659650
ST:NUM_GROUPS                    	10
ST:TOTAL_SUBJECTS                	3
ST:NUM_MALES                     	NA
ST:NUM_FEMALES                   	NA
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Lactobacillus crispatus; Gardenerella vaginalis; Lactobacillus iners
SU:TAXONOMY_ID                   	ATCC33820; ATCC55195; ATCC14018
SU:GENOTYPE_STRAIN               	DSM 20584; ATCC55195; ATCC14018
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	Lactobacillus crispatus, Lactobacillus iners, Gardnerella vaginalis
#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           	-	L_cris_S	Sample type:L. crispatus suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.1	Sample type:L. crispatus suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.2	Sample type:L. crispatus suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B	Sample type:L. crispatus biofilm	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.1	Sample type:L. crispatus biofilm	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.2	Sample type:L. crispatus biofilm	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S	Sample type:L. iners suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.1	Sample type:L. iners suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.2	Sample type:L. iners suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S	Sample type:G. vaginalis suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.1	Sample type:G. vaginalis suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.2	Sample type:G. vaginalis suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1	Sample type:G. vaginalis biofilm #1	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.1	Sample type:G. vaginalis biofilm #1	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.2	Sample type:G. vaginalis biofilm #1	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2	Sample type:G. vaginalis biofilm #2	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.1	Sample type:G. vaginalis biofilm #2	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.2	Sample type:G. vaginalis biofilm #2	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS	Sample type:Blank media, MRS	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.1	Sample type:Blank media, MRS	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.2	Sample type:Blank media, MRS	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC	Sample type:Blank media, NYC	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.1	Sample type:Blank media, NYC	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.2	Sample type:Blank media, NYC	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI	Sample type:Blank media, BHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.1	Sample type:Blank media, BHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.2	Sample type:Blank media, BHI	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI	Sample type:Blank media, sBHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.1	Sample type:Blank media, sBHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.2	Sample type:Blank media, sBHI	Replicate=3
#COLLECTION
CO:COLLECTION_SUMMARY            	L. crispatus cultures were grown in MRS media at 37oC, 5% CO2 for 24 and 48
CO:COLLECTION_SUMMARY            	hours to grow suspension and biofilm respectively. L. iners suspension cultures
CO:COLLECTION_SUMMARY            	were grown in BHI at 37oC, 5% CO2 for 24hrs. G. vaginalis suspension and biofilm
CO:COLLECTION_SUMMARY            	type I was grown in NYCIII at 37oC, 5% CO2 for 24 and 48 hours respectively. The
CO:COLLECTION_SUMMARY            	type II biofilm of G. vaginalis was grown in supplemented BHI in the same
CO:COLLECTION_SUMMARY            	incubation conditions as biofilm type I. All suspension cultures were grown on
CO:COLLECTION_SUMMARY            	shakers and biofilms were grown as static cultures. The cultures were then
CO:COLLECTION_SUMMARY            	centrifuged at 4000g for 8mins and filtered using 0.2micron syringe filter. The
CO:COLLECTION_SUMMARY            	sample were then shipped with dry ice in triplicates to the metabolomics
CO:COLLECTION_SUMMARY            	facility.
CO:COLLECTION_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection Protocol
CO:SAMPLE_TYPE                   	Bacterial cells
CO:COLLECTION_METHOD             	Centrifugation
CO:COLLECTION_LOCATION           	Purdue University
CO:VOLUMEORAMOUNT_COLLECTED      	5ml
CO:STORAGE_CONDITIONS            	-80?
CO:COLLECTION_VIALS              	tubes
CO:STORAGE_VIALS                 	Cryovials
CO:COLLECTION_TUBE_TEMP          	4
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection protocol, Smrutiti_Vag Metabolomics Protocol
SP:PROCESSING_STORAGE_CONDITIONS 	-80?
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC (LC/MS Polar Neg)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH
CH:SOLVENT_A                     	10.16 with NH4OH)
CH:SOLVENT_B                     	50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with
CH:SOLVENT_B                     	NH4OH)
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50%
CH:FLOW_GRADIENT                 	B to 95% B in 2 minutes.
CH:FLOW_RATE                     	0.50 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Polar)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmol/l
MS_METABOLITE_DATA_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
(3'-5')-cytidylylguanosine	0.414070078	0.414070078	0.414070078	0.414070078	0.414070078	0.414070078	2.978068589	2.227037031	3.604946233	0.529174597	1.021317982	0.993776575	1.213033015	0.79006559	1.169437585	0.866754749	0.969103082	1.006223425	0.414070078	0.730898491	0.772349539	0.67759305	0.780853663	0.60035862	1.294592908	1.081145697	0.877193534	1.279765743	1.089482045	1.160744714
2-aminoadipate	1.064982318	0.897661938	0.800338337	2.659389719	1.871094061	2.035289372	1	1.736741573	1.338518398	0.355939068	0.453428489	0.355939068	0.390914338	0.355939068	0.477137564	0.596354192	0.355939068	0.355939068	1.039351963	1.346581397	1.297830309	0.355939068	0.355939068	0.355939068	0.912926947	1.320421693	0.892012896	0.992619414	1.308905173	1.036070639
2-hydroxy-4-(methylthio)butanoic acid	0.005805776	0.005805776	0.005805776	1.757300512	1.82082179	1.868919614	1.135309462	0.952350126	1	1.177498844	1.256514996	1.267583882	1.570548659	1.64787585	1.669557973	0.041397378	0.042474383	0.045227609	0.017229971	0.019116156	0.019609129	0.009710789	0.009044216	0.005805776	0.005805776	0.005805776	0.005805776	0.024485901	0.027258355	0.025245116
2-hydroxyadipate	0.948086321	0.690596459	0.960467931	2.732694345	4.591404248	5.162085914	2.145830978	1.330801942	1.81712841	0.766465154	0.338140548	0.308180534	0.603151915	0.36549456	0.210970523	0.312695877	0.809116802	0.667111266	2.583614408	2.732384134	3.044717972	0.344982291	0.222900899	0.989515525	1.673704012	1.010484475	0.810657532	0.807187181	2.50325309	1.756723347
2-hydroxybutyrate/2-hydroxyisobutyrate	1.054843158	0.993398186	1.017959885	1.793045083	1.88403147	1.883550773	6.246955637	5.100801963	5.584121377	0.842375932	0.936061696	0.946125096	1.001857652	0.998142348	0.937449162	0.19611519	0.202083918	0.264272232	0.90421496	0.926759229	0.92606145	1.008947156	1.130226216	1.118622564	1.063796426	0.967401083	1.051930744	0.810950345	0.969696903	0.921103811
2-hydroxyhippurate (salicylurate)	1.088470799	1.107305072	1.129253036	4.259358872	4.275998948	4.785808762	1.190628351	1.084665426	1.25708599	0.26887755	0.293695656	0.139414686	0.139414686	0.316374269	0.275918764	0.351428214	0.378206709	0.358167426	0.595043273	0.707232831	0.685709019	0.274812673	0.3241866	0.301080837	1.741604836	1.628939419	1.618149036	1.016926341	1.100695503	0.987963391
2-isopropylmalate	0.982764447	1.040754771	1.043484474	1.54384208	1.708615311	1.643909008	1.59365976	1.442785298	1.471169818	0.238468855	0.235520239	0.247952187	0.262013927	0.265560548	0.261855964	0.291089177	0.289569444	0.283813179	1.02609286	0.99063638	1.101868138	0.269862653	0.283841392	0.297080388	1.428591257	1.617390236	1.522708764	1.336029496	1.53441551	1.357676611
2-keto-3-deoxy-gluconate	2.844961361	2.611990252	3.000297253	8.587778591	8.408641904	8.071937262	2.157790809	1.767213528	1.801556804	0.642558835	0.696343452	0.65064356	0.741823024	0.72038828	0.721988158	1.166372004	1.301829749	1.286636664	5.93601923	5.849186787	5.758637359	0.485993489	0.457061467	0.535872418	0.619107284	0.587440704	0.552394336	2.330563744	2.172792888	2.335744393
2-O-methylascorbic acid	0.067574887	0.067574887	0.067574887	0.067574887	0.067574887	0.067574887	1.495708984	1.443902792	1.373662577	7.740752569	7.993426929	7.889232222	6.665702612	6.597237554	7.864090648	0.090813952	0.078091671	0.092774791	0.067574887	0.084146582	0.067574887	7.366087537	5.998126007	5.745503819	0.682493366	0.745773916	0.675219695	1.00989509	0.99010491	0.959127808
2-phosphoglycerate	4.034105013	4.716270593	2.985655122	55.00350783	28.27493696	56.36410906	9.323550161	10.3373202	2.822929595	0.354082019	0.269168964	0.251224802	0.251224802	0.251224802	0.251224802	0.261147329	0.298753642	0.352951936	1	0.524260873	0.393883177	0.809701736	0.709699123	0.251224802	0.282971663	0.251224802	0.251224802	0.704225076	0.251224802	0.983597455
"2,3-dihydroxy-2-methylbutyrate"	2.292230817	2.239406305	2.438156571	3.251026772	3.567526293	3.379331886	1.154444075	1.201387342	1.071054827	0.161087486	0.127353651	0.132266649	0.15427738	0.166326576	0.126543637	0.354463915	0.276516243	0.264472053	2.35697529	2.650502344	2.417355017	0.141153989	0.160899126	0.149273517	1.091869145	1.286374204	1.069884823	0.991705135	0.989625096	0.965768299
"2,3-dihydroxyisovalerate"	0.797024492	0.723424174	0.730976435	0.910466496	0.907919342	0.979082905	1.260051999	1.020917095	1.165791377	0.455932744	0.443113508	0.464453436	0.431646896	0.521861128	0.424775584	0.202841923	0.227730116	0.246548502	0.724502564	0.901966118	0.769008882	0.382626091	0.384407509	0.386619047	1.542277888	1.322616707	1.574758085	1.338409243	1.463884433	1.524636369
"2,6-dihydroxybenzoic acid"	1.099456104	1.052995408	1.127296477	0.892187983	1.02624515	0.925542295	1.175293965	1.040093531	1.038998135	5.705388137	6.445615636	6.424381077	7.163089734	7.900068005	7.92972254	0.102059781	0.121603375	0.143129031	1.143333537	1.106559985	1.101426197	6.384892618	6.068040206	6.181279572	0.968991004	0.850003626	0.993987994	0.899611824	1.006012006	0.983438473
"2R,3R-dihydroxybutyrate"	1.698540112	1.629315692	1.699353042	1.797597013	2.082034625	1.999154022	1.178635402	0.931339188	1.203659642	0.362066086	0.31979633	0.361594982	0.361350034	0.515639502	0.488287283	0.689766854	0.574439369	0.58604557	1.035763887	1.239356946	1.142298187	0.347532172	0.414292206	0.457067734	1.137742994	0.964236113	1.082392489	1.167157184	1.168661865	1.071638423
"2S,3R-dihydroxybutyrate"	1.19190385	1.191792837	1.213794356	0.583294472	0.16656881	0.16656881	1.190692676	1.055416527	1.129507864	0.181637066	0.19350833	0.187364141	0.199974694	0.200735823	0.202962405	0.383860114	0.403266951	0.416963833	1.249701138	1.306901121	1.142189181	0.16656881	0.178431273	0.195936661	1.169226942	1.270587119	1.215098167	1.130042813	1.158830967	1.132435225
3-hydroxy-3-methylglutarate	0.925141137	0.931060733	1.003108147	1.612106202	1.849143505	1.696649122	1.395323582	1.422333274	1.448098162	0.35130034	0.360919073	0.345517215	0.343980023	0.361097882	0.388057524	0.507803633	0.515704171	0.496340422	0.930947191	0.947570914	1.098005009	0.32676233	0.323042031	0.327459654	1.114482957	1.319836203	1.169651488	1.000156394	1.124315893	0.999843606
3-hydroxyadipate	2.197955436	0.728890507	0.624626814	1.696266379	1.704332447	1.713775082	0.648561978	0.643220148	0.675927686	0.141766724	0.108692181	0.089284406	0.125852646	0.089284406	0.089284406	0.382738311	0.089284406	0.168909012	0.877960095	2.831387094	0.852456819	0.089284406	0.089284406	0.152712233	1.087716591	1.121564466	1.176976569	0.482818086	0.572834417	1
3-hydroxybutyrate (BHBA)	0.4039454	0.447067077	0.490740583	0.333301101	0.333301101	0.333301101	1.700758277	1.473084571	1.625073164	1.166364872	1.062535154	1.019333198	1.286274453	1.348586344	1.328901581	0.447135929	0.523688781	0.430987793	0.763781616	0.871882335	0.711768324	1.545187494	1.336960027	1.607395238	1.073083125	1.024734328	0.980666802	1.119735353	0.970918586	1.163652301
3-hydroxyisobutyrate	0.406297961	0.156328767	0.156328767	0.156328767	0.156328767	0.156328767	0.71051844	0.804529508	0.422796948	2.145710113	1.27852107	1.303157526	3.043261671	1.869034889	2.32387088	0.243922424	0.156328767	0.156328767	0.156328767	0.308903109	0.156328767	1.816432605	2.391839102	1.608119929	0.515741541	0.156328767	0.156328767	0.302520906	0.156328767	0.156328767
3-methyl-2-oxobutyrate	8.71075178	7.523082879	10.01961019	9.869502686	9.005410033	7.732337875	0.80894466	0.786557626	0.941968823	10.08814741	11.17795149	10.16633934	8.054429552	9.592125847	8.902054613	1.197593609	1.332236571	1.291826221	5.20379535	6.472580326	6.774619516	0.249719576	0.242270949	0.313306166	0.806395889	0.995809162	1.004190838	0.198220706	0.252463726	0.188205616
3-methylglutarate/2-methylglutarate	1.508755473	1.77949542	1.840449272	2.052415861	2.244698961	2.246813585	1.167876348	1.310541886	1.787461032	1.008452816	0.445099854	1.073331554	0.652453338	1.152076862	1.188861317	0.280418155	0.453317585	0.320884462	0.921578359	0.920887869	0.843677991	0.559657481	0.621933256	0.746462094	1.66623019	1.560844259	1.694928651	0.877829956	0.933857257	0.280418155
3-sulfo-alanine	1.272516913	1.388583995	1.51283404	1.012678296	1.319762236	1.274571535	1.26443342	1.133659741	1.226381254	0.683262857	0.750116545	0.752807383	0.702112931	0.66260522	0.688147832	0.216104754	0.254045178	0.249217366	0.556264166	0.750170801	0.774924441	0.685266453	0.705824943	0.752931074	1.621867868	1.590364204	1.727307239	0.931504261	0.987321704	0.908551403
"3,4-dihydroxybutyrate"	1.006180389	0.95257138	0.98893158	1.223019024	1.223025726	1.164504281	1.319605263	1.256015935	1.271031457	0.058377924	0.052245629	0.056076598	0.060063567	0.059510514	0.052081031	0.043521731	0.056318018	0.058565449	1.048650003	1.049561373	1.062487868	0.056902825	0.058267498	0.058144131	1.313469316	1.251356197	1.224605057	1.067970875	1.19849359	1.112991417
adipate	1.129504807	1.00620624	0.954053881	1.391902448	0.896246103	1.81145519	0.821576537	0.642015817	0.526077367	1.094879021	0.526077367	1.07620332	0.835432549	1.112360484	1.051281016	12.16939664	11.52720513	11.95295224	0.526077367	0.526077367	0.526077367	0.704856964	0.59099834	0.572702516	0.526077367	0.526077367	0.526077367	7.973767121	8.566660098	7.745090684
allantoic acid	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.886814734	0.627143303	0.705223281	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.627143303	0.84307483	0.627143303	0.627143303	0.627143303	0.958026697	0.627143303	0.627143303	0.627143303
allantoin	0.814406339	0.764638637	0.771541071	0.824833729	0.888216413	0.612025524	1.219798354	1.113284368	1	3.004749099	2.957554026	2.025948952	3.452183217	2.831219517	0.840945193	0.339532127	0.438471845	0.405763114	0.897556532	0.846316966	0.708819617	0.339532127	1.509723748	1.238422686	1.122550267	1.095423438	1.14933877	1.295812851	1.40387774	1.484554585
allo-threonine	0.328766912	0.254442647	0.195406524	0.630057607	0.421856986	0.38256682	22.20399828	23.40269927	21.92792629	1.252258958	1.321629921	0.442416126	1.085192464	1.453556804	1.384961148	0.195406524	0.913267359	0.90375266	0.238317361	0.99215534	0.195406524	0.204937069	0.309130331	0.305110025	1.800752117	1.884921919	1.669077614	1.506844995	0.627437567	1.587920916
alpha-hydroxyisovalerate	0.941404826	0.882946502	1.015295355	1.173723925	1.24940429	1.149592321	1.039563748	0.91036992	0.944641505	2.085117177	2.104518662	2.356243952	2.265166275	2.537585256	2.631705969	0.29473423	0.31798922	0.341455757	0.996289915	0.980710104	1.04759931	0.33679871	0.330986912	0.345834934	1.035971689	1.080235916	1.098346971	0.958485328	1.013919897	1.027114384
alpha-ketoglutarate	4.705000225	4.932567353	4.96037111	3.440291867	2.694063242	2.522909882	6.299665426	6.931074302	6.600396873	3.6657629	3.569368516	3.617956853	4.080604534	3.924639179	4.110181836	0.651977065	0.888632505	0.84609785	2.971046171	3.421265974	2.945524467	0.1322414	0.24246086	0.300121813	1.269595014	1.163079726	1.533998974	0.556566267	0.568578496	0.536162347
arabitol/xylitol	1.172117087	1.179242314	1.04218084	1.370627343	1.237032696	1.476183634	1.515877787	1.040931405	1.205398116	0.437783029	0.443449181	0.446980286	0.431219922	0.42056149	0.607671803	0.372271691	0.423182615	0.400163847	0.843507578	0.959068595	0.806369432	0.452261608	0.451270546	0.545726859	1.21507935	1.233823403	1.281717869	1.224124103	1.210037916	1.275540851
arabonate/xylonate	6.216938253	5.251033537	6.523856238	4.537220996	4.791130326	4.773894436	0.394136902	0.368040996	0.393554882	0.472011017	0.407462022	0.398496175	0.389504578	0.413921144	0.376121305	0.120061558	0.12434942	0.124333049	4.123265717	4.869809058	5.0109961	0.450221821	0.419598977	0.476539732	4.266082624	5.373397098	4.673086266	0.921202016	0.94250222	0.897585608
azelate (C9-DC)	0.393993813	0.393993813	0.393993813	1	0.79712862	1.04563965	0.916684947	0.809642891	0.946383428	3.138359905	3.491955321	2.893972852	3.56552687	3.419829601	3.476329056	2.150294089	2.315336026	2.287002454	0.393993813	0.393993813	0.393993813	2.880396877	3.09762613	3.110035107	0.591929095	0.543263245	0.647936208	2.045540207	1.991919736	2.285931
beta-hydroxyisovalerate	1.163358849	1.13012605	0.402110005	0.402110005	0.402110005	1.592523043	1.313125324	0.402110005	1.197648626	1.655317417	2.231733458	0.402110005	2.481294221	0.402110005	0.402110005	0.556146739	0.446498228	0.402110005	0.402110005	1.25768086	0.402110005	0.787139853	0.8214485	0.775754909	1.370337708	1.086687285	1.406809901	1.422709105	1.463927493	1
cholesterol sulfate	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.808491404	0.586318953	1.230048134	1.007541761	1.261713755	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.983906567	1.172246972	1.431509248	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463	0.551672463
citraconate/glutaconate	7.023275412	7.141282953	8.068541983	4.531452502	4.939077079	5.097342702	0.536504925	0.473339202	0.579151857	1.07781616	1.371333619	1.39291835	1.070138162	1.202025937	1.514951914	0.345109773	0.390339836	0.398394408	1.345555498	1.431028415	1.409547421	0.073447282	0.070719477	0.089591934	1.049358146	1.015367851	1.076684403	0.988957094	1.134844294	1.011042906
cysteine s-sulfate	0.086544251	0.07833533	0.079453437	0.101320931	0.095518753	0.096799181	0.921611863	0.859218019	0.943528342	3.83086833	3.25843193	3.247491586	3.459136023	3.083633717	2.8438443	0.060245592	0.071475085	0.071086542	0.197884033	0.177798359	0.146613393	4.379806004	4.579973212	3.466037194	1.155861491	1.071241667	1.056471658	0.885734168	0.7851419	0.897093188
dihydroorotate	0.547946594	0.620774968	0.542652369	0.709132172	0.721303352	0.697621039	2.702621684	2.294472437	2.512082515	3.41541486	3.894302397	3.674946715	1.570293135	1.42770901	1.625358043	0.486254743	0.517926441	0.551147479	1.704402102	1.641611664	1.707545574	0.201051882	0.258534658	0.266943851	2.153385126	2.087974857	2.226307559	1.316807984	1.278696648	1.345779635
erythritol	0.728139174	0.821678336	0.282192831	0.282192831	0.282192831	0.282192831	5.032638465	4.79441097	5.441784852	0.282192831	0.282192831	0.282192831	0.282192831	0.322078044	0.282192831	0.78657284	0.914449121	0.75521864	0.987995346	1.533458432	1.201797469	0.282192831	0.324978756	0.331969657	1.143890595	1.012004654	1.169799039	1.044177563	1.04203684	1.220480136
erythronate*	2.828162897	2.736371284	3.223412844	2.204387615	2.674062425	2.342976858	1.298574322	1.222801821	1.258158048	0.333150451	0.349816959	0.350097097	0.329866846	0.33792031	0.352899398	0.195544102	0.210033203	0.205259012	2.344066737	2.848511203	3.01467005	0.381064172	0.380450825	0.391045304	4.006502989	4.680276588	4.227262541	1.753591691	1.937850001	1.80321996
ethylmalonate	0.234524773	0.234524773	0.234524773	0.234524773	0.598858587	0.234524773	1.069551136	1.397965995	1.515369577	1.735431189	2.435081656	2.856800095	2.382246885	2.088799147	3.304334604	0.234524773	0.635851814	0.234524773	0.234524773	0.794144829	0.234524773	1.959860977	2.284632398	2.863433322	1.026933786	0.87634037	0.931997077	0.855463181	1.484300638	0.937052469
fructose	6.92457842	7.185963271	7.157052453	0.140718982	0.132176989	0.146793347	3.368555934	3.03031005	2.98421071	0.202755882	0.152451156	0.213833607	0.203825525	0.20491868	0.209824565	0.291655441	0.308093625	0.281799046	12.34834506	12.39427552	12.31737964	0.311023762	0.23861132	0.317394634	4.309157796	4.90178209	4.756371087	2.728134439	2.77115963	2.768046135
fumarate	5.739967963	6.312059232	5.962812022	0.155054059	0.213951023	0.207801758	5.201057245	4.859007008	5.069550014	3.81090563	3.520034179	3.371005516	2.10466364	1.973461161	1.809180808	0.63456023	0.735177591	0.669769848	0.634320819	0.627992942	0.595577045	0.691116816	0.652300386	0.624393951	0.977282282	1.043855043	0.973825323	1.020050892	0.874837927	0.981231687
galactonate	4.603502367	4.084235005	0.204934815	1.38404969	0.846829177	1.232274831	0.675225064	0.628368669	0.614906764	0.226656769	0.236599104	0.216181619	0.215391636	0.204934815	0.263526234	0.210002169	0.227943775	0.205836499	2.526070977	1.669681035	2.947218872	0.301645184	0.417472176	0.406873782	1.156533377	0.64059682	1.369362256	1.219250058	1.005869028	1.195320508
gluconate	9.756110852	9.751004639	10.07683032	10.5984702	10.96108441	10.94546955	0.04510541	0.063435351	0.000754418	0.049063324	0.053630656	0.049382512	0.050825766	0.053139793	0.045504421	0.015421265	0.010599139	0.000754418	2.696623142	2.864321504	2.77967316	0.5795818	0.51785693	0.474601899	1.343871481	1.318388757	1.263819196	1.086461707	1.062586421	1.038867475
glucose	4.323787076	4.233767824	4.059824501	0.837387921	0.83366956	0.866543783	0.010645049	0.010645049	0.010645049	1.068445554	1.063858082	1.058192289	0.970305635	0.962129812	0.945366215	0.011272661	0.010903118	0.010645049	4.976281188	4.732383702	4.675017298	2.241759709	2.212529914	2.18817197	0.548908221	0.726905348	0.719698864	0.938896674	0.930098861	0.911893389
glucose 6-phosphate	0.468195877	0.406844635	0.405273701	13.36087928	11.72154844	13.5717127	0.154351036	0.222331153	0.164654704	1.173583966	1.185714993	0.969785428	1.151337058	1.373364515	1.030214572	0.315379512	0.327910072	0.308753876	0.051687345	0.051687345	0.051687345	0.227493347	0.224566463	0.220675391	0.051687345	0.051687345	0.051687345	0.051687345	0.051687345	0.051687345
glucuronate	2.516252311	2.501200165	2.736895523	4.043383595	3.70743195	4.585765478	1.163587189	1.003298091	1	0.743440674	0.66940279	0.659083263	0.91649688	0.903697642	0.703224758	0.328281931	0.445306505	0.328281931	1.650334345	1.686516952	1.364955944	0.328281931	0.612993154	0.660782394	1.209811489	1.318020994	1.396192359	0.88657592	1.048974284	1.014645791
glutarate (C5-DC)	1.071500649	1.331507407	1.306636719	2.22734383	1.944075448	1.962076585	1.384940828	1.306392989	1.408566757	0.379596519	0.466510456	0.36550085	0.532200616	0.399130313	0.372857537	0.541980409	0.721862503	0.72180544	0.958057311	1.03104258	1.041046436	0.410084261	0.402465468	0.473612453	1.271045817	1.413872701	1.467263889	1.340271661	1.310548958	1.182666603
glycerate	2.216865439	1.88830258	2.092291863	1.485935001	1.494785453	1.60690832	0.167874756	0.152115701	0.190365672	0.505788892	0.550392073	0.561654611	0.548143388	0.535935101	0.586219054	0.221722089	0.241135262	0.243470118	1.916923757	1.855476446	1.955234404	0.486225856	0.497487615	0.505719117	1.707289103	2.001142751	1.727463178	1.214782459	1.280517563	1.248265764
glycerol 2-phosphate	0.170286022	0.170286022	0.170286022	0.8588227	1.207749075	1.15294261	0.422980502	0.49648323	0.88295601	1.605237005	2.278937211	2.401706771	1.790981426	1.496181885	2.699564651	0.403675136	0.71681189	0.825988831	0.170286022	0.170286022	0.170286022	1.454916745	1.5712234	2.705700565	0.590150481	0.44074067	0.949143088	0.704546475	1.280501645	0.594568082
glycerophosphoglycerol	2.838992347	2.750449901	2.793013287	6.301816644	5.816755403	6.571242722	4.741816701	5.101126538	4.360734135	1.301424523	1.107955436	1.080247654	0.942736566	1.186359168	1.036246764	0.079948049	0.07041903	0.070439793	1.044875539	1	1.049233325	0.200378247	0.187571408	0.188248225	0.606881154	0.724030605	0.58475252	0.610117583	0.566959752	0.578757424
glycerophosphoinositol*	0.201050847	0.606302486	0.773811302	1.763461951	2.937825954	2.253836761	0.488907002	0.201050847	2.6591501	0.201050847	1.50671555	1.764273792	0.750021108	0.49429438	2.505689383	0.201050847	0.201050847	0.26065298	0.201050847	0.781997909	1	0.201050847	0.426148431	2.924144806	0.78497899	0.727328523	1.979931286	0.526914159	2.272479883	0.38905703
gulonate*	2.30924139	2.687820462	2.748711261	2.981422675	2.438243487	2.59573238	0.740520002	0.881849766	0.808859686	0.961309106	1.019929587	0.980070413	0.914764534	0.874901653	0.888511631	0.247574209	0.278846116	0.274543376	2.433529911	2.434736632	2.51075826	0.836612166	1.021894316	0.941956285	0.832642576	0.808584398	1.218803986	0.57121856	0.590793158	0.548973606
homocarnosine	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	1.450564871	0.931837527	1.890820388	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	0.028108012	1.124439231	1.152204595	1.243859304	1.005680886	1.321995281	0.918084924
homocitrulline	1.028257725	1.048039256	1.221068684	1.176096932	1.421723118	1.549432612	4.013420641	3.695584567	3.864334715	0.275007082	0.188620285	0.188620285	0.188620285	0.188620285	0.274510391	0.366627855	0.364663554	0.325234025	0.820639633	0.908143361	0.818944894	0.440775836	0.427989163	0.475936069	2.272471213	2.277265903	2.154992556	1.9496545	1.738519636	1.940751501
hydantoin-5-propionate	1.261581147	1.202510571	0.913721529	1.495006419	1.782530618	1.597339637	2.055154272	1.829682067	1.556735	0.218535203	0.311954282	0.375078644	0.335203321	0.309787288	0.319256596	0.218535203	0.240975056	0.223106187	0.779967541	0.842056197	0.844588503	0.299591283	0.417797901	0.218535203	1.650262756	1.361759155	1.522467677	1.212872865	1.279017926	1.473409796
isocitrate	5.639974001	3.826933023	4.203938746	17.32972578	11.28049483	16.04574454	17.11303576	30.2260541	7.766714551	0.272082612	0.098260429	0.054357891	0.237763312	0.306041673	0.053591792	0.609341801	0.709681201	0.284154112	6.193726058	4.400591002	4.395753952	0.351137298	0.29346344	0.091121099	0.960115931	1.17610389	0.385774142	1.039884069	0.564161509	0.879286269
isocitric lactone	9.635844742	8.918113837	8.025824592	24.5651839	17.33669228	22.75417526	8.139092995	7.83903782	6.739523793	0.688881732	0.581261731	0.498206213	0.903304953	0.769736678	0.604481777	0.567520205	0.547035613	0.55248243	6.489937203	5.147670406	4.355284705	0.250225077	0.245667323	0.15737059	0.596755683	0.623241249	0.489624786	1.048609343	0.980295246	1.019704754
lactate	9.387090632	8.837976954	9.509559229	26.60418324	33.24982148	31.94161244	0.039987336	0.042754462	0.039757321	4.172422084	3.1162199	3.224408354	4.716483776	4.700430393	3.771278796	0.173070444	0.172521815	0.188317907	1.80069185	1.821870065	1.81178071	0.972882878	0.76324934	0.896945055	0.755597107	0.778336009	0.677428574	0.723988099	0.603375464	0.651417338
lyxonate	0.98519438	0.969273077	1.008278183	0.755900761	0.764442362	0.657573746	0.691100452	0.652595534	0.634784879	6.298543171	5.458585119	5.409633085	5.668673663	5.883437822	5.089132885	0.12951988	0.138359443	0.141823455	0.941760953	0.991721817	0.91572106	6.681368046	6.358644886	5.438735064	1.16183279	1.224037067	0.83039364	0.983971102	0.886367325	0.969776588
malonate	4.428566237	3.893988348	4.549845223	4.804560613	4.894758641	5.142161446	0.938254638	0.893149005	0.973484339	0.180836727	0.180586127	0.183332664	0.180349009	0.185412484	0.199966194	0.226374753	0.21736057	0.234242254	3.686761784	3.90268117	4.167766531	0.187813072	0.190794666	0.200975928	0.422349724	0.482877626	0.49056536	0.266127542	0.349069216	0.27884805
mannitol/sorbitol	1.509091518	1.470078381	1.256715335	1.740438805	1.724338336	1.643260724	0.789588193	0.70868912	0.84102929	0.876989258	0.925940496	0.89346717	0.868916827	0.846287107	0.927602198	1.757148485	2.180184612	1.651728269	1.266323724	1.43999363	1.410323281	0.731761257	0.730896035	0.709197263	1.36877169	1.396233728	1.385082161	1.41863653	1.374467613	1.46226013
mannonate*	2.215597964	2.277468984	2.387762072	3.239074834	3.886257571	3.676083529	2.476997266	2.36851039	2.65502289	0.270483537	0.343396372	0.345964585	0.26014043	0.251979149	0.310622287	0.31894272	0.342548017	0.332505351	2.171679322	2.427538564	2.587783169	0.33835978	0.330902287	0.343090647	1.166306812	1.257964626	1.222470346	1.087185932	1.214051064	1.089162193
mannose	4.074172992	4.036739935	3.607776357	4.183442031	3.943408118	4.152715748	1.086010779	0.904819578	0.863372651	0.428481154	0.37621835	0.566726066	0.489237803	0.453959897	0.451693418	1.081722946	1.067786735	1.114038458	2.209127224	2.084800973	1.782950552	0.457285898	0.462616264	0.448650768	1.229017007	1.329360746	0.939901207	1.183908304	1.344883279	1.154457942
methylmalonate (MMA)	0.8140153	0.440214982	0.767320497	0.68917726	0.3732301	0.656198335	1.286653621	0.3732301	1.264386753	2.017335187	2.340500388	2.300152066	2.309875958	0.3732301	2.386231719	0.507555165	0.550656723	0.602468401	0.632886144	0.3732301	0.3732301	0.3732301	1.392289431	1.38333147	1.023272637	0.776139448	1.293031195	0.974284615	1.169793151	1.019903913
methylsuccinate	1.301342836	1.635157779	1.675375198	1.602417694	2.515254493	2.303859445	0.991942018	0.998981459	1.08467828	0.413110163	1.011703562	0.970927747	0.539839873	0.532395821	1.001018541	0.310064288	0.449594653	0.401498859	0.758978383	0.912560852	1.038938998	0.250956392	0.236331992	0.404876271	1.632640468	1.559642797	1.900992457	1.506256966	1.804113299	1.476540689
mevalonate	2.278124829	2.260905111	2.462189838	65.74749021	83.48915651	77.84495362	76.33545696	64.86462512	68.66893425	0.265278907	0.23500094	0.230380743	0.190076019	0.237225664	0.236953662	0.584715428	0.624083832	0.679627254	1.293327241	1.454202524	1.356223978	0.269255961	0.287132489	0.258009331	1.127361484	0.952582876	1.067444457	1.037546485	1.175874223	1.097776325
myo-inositol	0.274483593	0.251374116	0.238347326	0.493844454	0.444442486	0.412042122	1.280021435	1.252183414	1.46994539	4.771868305	4.91646395	5.14429239	4.621776607	4.999478235	5.121378735	0.19081222	0.211829124	0.197131294	0.251061784	0.249105455	0.235210511	4.593677742	4.581214839	5.15553274	1.061109239	1.184966246	1.306996346	0.987542553	1.101227563	1.000400899
N-acetyl-2-aminoadipate	1.385680373	2.287244886	2.100695969	4.289374114	2.092028357	2.713727365	3.19110553	3.504602795	3.918228884	0.465152117	0.497383836	0.62566903	0.642753089	0.641586388	0.529132672	0.154053069	0.154053069	0.154053069	2.007291878	2.083093377	2.169842414	0.514458173	0.489427588	1.000409966	1.202957261	1.258970225	0.920839376	1.352829654	0.764123962	0.823696982
N-acetyl-glucosamine 1-phosphate	1.295999036	1.241763023	1.127055386	6.482523527	2.871133611	4.78794213	0.449734376	2.117871013	1.231902465	1.245314471	0.449734376	0.634541943	0.449734376	0.848860626	0.628826699	7.139905863	5.550162726	5.18803856	1.346827658	0.993520372	0.843445257	0.61607324	0.449734376	0.750901827	0.675030796	0.810353293	1.04356697	1.271697492	1.223053245	0.73016349
N-acetylalanine	1.031030197	1.018216556	1.008486732	0.991513268	1.182373384	1.013201381	1.534511903	1.434677032	1.48404372	0.460942495	0.509512496	0.487112306	0.486772533	0.485034567	0.520161718	0.502180513	0.534327437	0.556903372	1.275253268	1.356614616	1.28261576	0.493975468	0.506204982	0.521521246	1.25526731	1.437329988	1.235231315	1.176447282	1.298859845	1.178975834
N-acetylaspartate (NAA)	0.637384243	0.572864319	0.593884984	0.816200733	0.778873311	0.806574409	1.325317673	1.481801262	1.183799267	1.963420203	1.640052574	1.688704912	1.629661196	1.89175513	1.536258307	0.093856804	0.097022979	0.092949716	0.487094454	0.488571388	0.453857543	0.252920261	0.260364374	0.258478848	1.456522807	1.587665821	1.421572073	1.465935445	1.333297801	1.355765976
N-acetylglutamate	1.008330572	0.902031935	1.037496899	1.950392376	1.94711913	2.071448749	1.309035602	1.309064829	1.299138618	3.959114047	3.861867195	3.955066793	3.716301093	3.745990586	3.851015169	0.362425582	0.434452462	0.408141117	0.96473489	0.991669428	0.989673223	0.403150196	0.380659507	0.410171456	1.025742658	1.16487176	1.108285114	0.983486976	1.101138657	0.893902409
N-carbamoylaspartate	0.172058643	0.172058643	0.199631946	0.425800671	1.212434778	0.717050825	5.838038685	4.074937194	52.26082641	0.597666063	7.898271288	8.460954656	0.535132025	0.436152738	5.772412642	0.172058643	0.921487676	0.962808102	0.172058643	0.207370742	1.364320725	0.268982449	1.124479542	3.17068393	3.201858716	1.135363047	5.890993658	0.755020116	5.039234202	1
N-formylanthranilic acid	0.920160663	0.789219054	0.987535646	0.53670914	1	0.783696716	0.822642552	0.765001502	0.741095823	1.124061967	1.162190346	0.991528491	1.024977027	0.997421562	1.105759888	1.042316694	1.005477534	0.993344818	0.965759484	1.133722984	1.115548289	2.203200689	2.11659416	2.187415114	6.154313152	7.308287197	6.492787841	0.825857034	0.923232825	0.939027626
orotate	0.043492502	0.043492502	0.043492502	0.043492502	0.043492502	0.043492502	5.698638823	4.74106566	5.348899019	0.896841854	0.933444787	0.911125868	0.871226364	0.807521297	0.812491646	0.488236254	0.486286705	0.48803344	1.091641696	1.160956822	1.066555213	0.360381243	0.381135021	0.385011301	1.876222488	1.780231325	2.019959611	1.867380553	1.773965315	1.785476694
orotidine	1.62473606	1.666163236	1.600311678	4.155381974	4.611167493	5.009951565	1.601235168	1.501320302	1.490079699	0.596348367	0.558071638	0.734342759	0.699875425	0.612975994	0.615409775	0.453092007	0.336818866	0.353157902	0.984589263	1.21028152	0.918348108	0.528683498	0.606328791	0.472215943	0.336818866	0.819308633	0.90816086	1.120077727	1.009470581	1.151005017
pentose acid*	3.679041552	3.938480175	4.374457006	2.949126773	4.075131038	3.762656311	0.961891423	0.864136171	1.087774471	0.174879218	0.220196942	0.225961258	0.195155594	0.218860579	0.233489229	0.144671514	0.177991163	0.183289735	4.547688748	4.881951202	5.218179031	0.17717092	0.207817225	0.238785334	1.014272814	1.004670899	1.045556971	0.791668196	0.91840706	0.825026297
phenylpyruvate	10.04861641	5.74525331	8.896574377	9.906183704	3.506412046	7.930487875	2.033431955	1.352078515	1.696804764	6.985481631	3.654467772	3.039561802	5.891778323	9.721941816	3.144152273	1.34915644	0.857495732	0.756109805	2.706693332	3.41256562	2.439635836	0.151227449	0.297141252	0.339401844	0.910116748	1	0.982904976	0.26857691	0.496618173	0.401786603
pyruvate	2.832241356	2.863352251	2.557095153	3.2622199	1.998523866	2.049599302	1	0.850051648	0.855872198	315.6312967	327.231812	332.5423457	341.1946331	352.6950665	359.8914936	32.87985871	34.87240728	36.26026036	1.98680526	1.778857198	1.546956924	0.158281516	0.158281516	0.158794625	0.739972157	0.327800665	0.51002494	0.382101398	0.425584708	0.331687873
quinate	1.549108114	1.340265749	1.637910871	1.565640027	1.988255082	1.968647397	0.680068103	0.616640614	0.652212912	1.376549066	1.391804019	1.479770101	1.439930914	1.651603176	1.735060572	0.330147085	0.356889817	0.353116621	1.49343036	1.342749556	1.288077833	1.458586755	1.349960152	1.341238375	0.927925992	0.980208685	1.011321045	0.879503697	0.964727084	0.842160553
quinolinate	0.209464579	0.174596381	0.193362397	0.530379848	0.44475642	0.427285947	1.237501383	1.247559249	1.04391455	2.750803136	2.941510986	2.873091803	2.623956078	2.74107496	2.745520357	0.571394519	0.680244837	0.629483416	0.462093779	0.4079333	0.377538361	3.000192706	2.821499192	3.046220832	1.033132295	1.031095337	1.001680181	0.998319819	1.019221854	1.023671895
ribitol	0.887444743	0.868077472	0.852781488	1.357498958	1.48666224	1.398328716	1.551911844	1.313575833	1.271560771	0.162651911	0.209823522	0.192684668	0.123204165	0.123204165	0.176531601	0.592640718	0.592248427	0.607475283	0.991485089	0.98535287	1.318965621	0.123204165	0.187904111	0.163034648	1.142250802	1.279432448	1.145445333	1.113650638	1.089103213	1.140119053
ribonate	3.259238378	3.308823558	4.231044982	2.64313652	3.288010667	3.046800306	2.009729773	1.856395888	1.804902141	0.453029656	0.57854055	0.543452904	0.541171116	0.409656235	0.541055802	0.252461743	0.283169182	0.277095218	3.513297198	4.077563331	3.54604983	0.616711457	0.67084933	0.57875314	2.048784461	2.112118572	2.047554638	1.021635536	1.18127897	0.964159092
ribose	78.07140132	79.37796387	75.97252444	8.295668532	24.39888258	8.893477714	7.588648419	8.440860779	8.071174463	0.078687607	0.078687607	0.078687607	0.078687607	0.078687607	0.078687607	5.184474629	5.210745078	4.660669781	0.657965443	0.788121539	0.820810306	0.078687607	0.078687607	0.078687607	0.078687607	0.203432338	0.224655468	0.223460216	0.078687607	0.078687607
ribulose/xylulose	13.18211323	13.82329272	12.14292906	27.19828635	19.54265659	27.84476241	2.495937142	1.55500862	1.835690748	0.574585168	0.649909321	0.742234454	0.382919216	0.382919216	0.796780044	0.395118356	0.454667159	0.4527504	2.660570826	2.417153625	2.654655226	0.382919216	0.382919216	0.382919216	0.382919216	0.534005069	0.570043121	0.958665379	0.932413737	0.888185331
salicylate	0.983238284	0.91289055	0.939061814	0.931956528	0.902388552	0.916819221	1.197738639	0.890483174	1.047908684	1.074458888	1.150248488	1.102863262	1.305796886	1.195930118	1.206572325	0.284556024	0.313564326	0.337876529	0.883050189	0.893615071	0.887503366	0.974316558	1.033896665	1.142128428	1.287746846	1.327345883	1.337152305	0.981169257	1.055033767	1.016761716
sedoheptulose	0.923835176	0.982943695	0.777902168	1.173619014	1.041333417	1.409414966	1.384949781	1.040412857	1.160077279	1.613668794	1.460318468	1.235317203	1.3366021	1.183564025	1.193951905	1.554645141	1.481159064	1.754634953	0.754285813	0.636777817	0.648267306	0.437688795	0.503025425	0.337141426	0.965779519	0.630603619	0.745002697	0.873834414	0.718542982	0.793479955
suberate (C8-DC)	0.433552073	0.433552073	0.433552073	0.433552073	0.433552073	1.557931742	1.135661345	0.841611249	0.708806211	1.220099605	1.518743225	1.135406474	1	1.060536107	1.576540208	2.835632049	3.365522191	3.245314194	0.433552073	0.433552073	0.433552073	1.552286509	1.159472682	1.785059323	0.707634393	0.734580343	0.697609492	3.052435916	3.390974074	2.740717738
succinate	1.39971456	1.510650635	1.546599922	5.435479518	5.605200099	5.811746254	2.827232044	2.87712319	2.76398921	0.479752108	0.500929225	0.507182846	0.520107869	0.524689326	0.591729996	0.936484262	0.936661458	0.972051053	1.06831694	1.154590122	1.110328839	0.41454899	0.428626763	0.442045489	1.180066246	1.248984905	1.146387756	1.100121599	1.13087533	1.091270658
sucrose	2.223423771	2.459270676	2.001262242	0.112682926	0.149393114	0.136862882	0.055585304	0.068368094	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	0.012142422	7.578948792	6.311046786	6.166271773	0.012142422	0.012142422	0.012142422	0.944701757	0.828157303	1.147754655	1	0.756956133	0.948776649
tartarate	1754.572533	1922.478858	2088.234393	2955.685546	3591.72855	3444.3874	0.833357578	0.497207799	0.390278822	0.158809406	0.384572687	0.43560022	0.195711326	0.288301083	0.351468987	0.092045404	0.203677559	0.092045404	1729.196135	2051.173546	2036.464161	0.205616099	0.442560434	0.32847448	1.283603264	1.507332303	1.013564417	0.513000158	0.510586936	0.42042801
tartronate (hydroxymalonate)	0.623407942	0.741874849	0.842749283	1.253220521	1.829655071	1.460803147	0.92613907	0.823167547	1.050199896	0.72815408	0.980726378	1.074768392	0.735967023	0.785243081	1.019273622	0.142729053	0.16282574	0.18377144	0.5589625	0.659714495	0.588126755	0.800483006	0.855039074	1.405281168	1.035099039	1.445274003	1.419500765	0.820993366	0.933085868	0.688898905
threonate	1.06167502	1.002051152	1.261144102	1.670310279	1.972301617	1.902819422	0.894346203	0.845876854	0.896369242	0.524082657	0.62510984	0.553820673	0.552114989	0.599559782	0.597609904	0.06643143	0.055199633	0.065795773	0.80650573	1.282295934	1.127425507	0.66437343	0.672188375	0.640364835	2.528506353	2.646662919	2.66700112	1.471578853	1.847608691	1.457581576
UDP-N-acetylglucosamine/galactosamine	1.519706702	1.519590129	1.502244034	57.9785855	36.25489316	52.00492522	1.328176912	1.606542089	1.068521735	0.473252276	0.30420363	0.395970064	0.30420363	0.434427567	0.30420363	0.30420363	0.30420363	0.30420363	1.30137673	0.946049917	0.807368593	0.30420363	0.30420363	0.30420363	0.755930662	0.72778406	0.493326184	0.777246074	0.575370411	0.545918189
UMP	4.13064522	4.052809577	3.806235419	2.804693468	1.514585957	2.578821459	4.108874672	6.808868995	2.969825495	2.114430859	0.651333175	0.663621044	1.345626794	1.921257252	0.708937641	0.241427008	0.209787972	0.154679016	0.880322636	0.803961847	0.52796545	2.09976361	0.856935297	1.203445971	0.154679016	0.382596207	0.154679016	0.608171439	0.264413052	0.357641111
uracil	4.788006988	4.593405691	4.558949247	1.784071532	1.853994712	1.952126865	0.997154981	0.804555091	0.911465975	0.502794789	0.528766421	0.532944212	0.340264219	0.352235218	0.340895161	0.722825657	0.763156046	0.7687795	1.067781251	1.124570948	0.960853913	0.827946357	0.840729972	0.862510458	1.330201792	1.345307039	1.311413063	1.244000584	1.331697169	1.280533784
xanthine	0.787465721	0.768631771	0.825899489	1.147498158	1.206367304	1.110712816	0.016260716	0.015766778	0.017281376	2.648431711	2.371367981	2.370730223	2.416893983	2.605797585	2.418477956	1.054941028	1.080259242	1.09935499	0.648304401	0.722607818	0.663770097	2.172074374	1.941203002	2.011572547	0.930757029	1.071849286	0.962080007	0.98935351	1.015910867	1.01064649
dehydroascorbate	0.862015403	0.862015403	0.862015403	1.554213881	1.427020248	1.488267324	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403	0.862015403
inositol 1-phosphate (I1P)	0.862239373	0.833880831	0.914283204	9.031233527	7.563628513	9.367356273	0.774617759	1.056042266	0.886652443	2.34611229	1.917321441	1.755972728	2.189162665	2.421024526	1.931883296	1.33069305	1.119048925	1.091444334	0.914045803	0.906119344	0.846555314	2.063121309	1.741121132	1.522323192	0.838721697	0.886729085	0.747508533	0.91761056	0.850116956	0.65701692
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
Metabolite_name	Comp ID	KEGG	HMDB	PUBCHEM
(3'-5')-cytidylylguanosine	52745			65101
2-aminoadipate	6146	C00956	HMDB0000510	92136
2-hydroxy-4-(methylthio)butanoic acid	63739		HMDB0037115	11427
2-hydroxyadipate	31934	C02360	HMDB0000321	193530
2-hydroxybutyrate/2-hydroxyisobutyrate	52281	C21297   C05984	HMDB0000729   HMDB00008	4277439;440864
2-hydroxyhippurate (salicylurate)	18281	C07588	HMDB0000840	10253
2-isopropylmalate	15667	C02504	HMDB0000402	77
2-keto-3-deoxy-gluconate	48141	C00204	HMDB0001353	161227
2-O-methylascorbic acid	63990		HMDB0240294	54726398
2-phosphoglycerate	35629	C00631	HMDB0000362	59
2,3-dihydroxy-2-methylbutyrate	57547		HMDB0029576	301941
2,3-dihydroxyisovalerate	38276	C04039	HMDB0012141	677
2,6-dihydroxybenzoic acid	63042		HMDB0013676	9338
2R,3R-dihydroxybutyrate	63109		HMDB0000498	13120901
2S,3R-dihydroxybutyrate	62950		HMDB0002453	10964471
3-hydroxy-3-methylglutarate	531	C03761	HMDB0000355	1662;5459993
3-hydroxyadipate	62069		HMDB0000345	151913
3-hydroxybutyrate (BHBA)	542	C03197   C01089	HMDB0000011   HMDB0000357   HMDB0000442	441;94318;92135
3-hydroxyisobutyrate	1549	C01188   C06001	HMDB0000023   HMDB0000336	11966314
3-methyl-2-oxobutyrate	44526	C00141	HMDB0000019	49
3-methylglutarate/2-methylglutarate	54676		HMDB0000752   HMDB0000422	12046;12284
3-sulfo-alanine	47089	C00506	HMDB0002757	72886
3,4-dihydroxybutyrate	62952		HMDB0000337	150929
adipate	21134	C06104	HMDB0000448	196
allantoic acid	33434	C00499	HMDB0001209	203
allantoin	1107	C02350   C02348   C01551	HMDB0000462	204;439714;439713
allo-threonine	15142	C05519	HMDB0004041	99289
alpha-hydroxyisovalerate	46537		HMDB0000407	99823
alpha-ketoglutarate	528	C00026	HMDB0000208	51
arabitol/xylitol	48885	C00542   C01904   C00379	HMDB0002917   HMDB0001851   HMDB0000568	6912;94154
arabonate/xylonate	48255	C00502   C05411	HMDB0000539	122045;6602431
azelate (C9-DC)	18362	C08261	HMDB0000784	2266
beta-hydroxyisovalerate	12129		HMDB0000754	69362
cholesterol sulfate	35324	C18043	HMDB00653   HMDB0000653	65076
citraconate/glutaconate	47076	C02226   C02214	HMDB0000620   HMDB0000634	643798;5280498
cysteine s-sulfate	22176	C05824	HMDB0000731	115015
dihydroorotate	601	C00337	HMDB03349	648
erythritol	20699	C00503	HMDB0002994	222285
erythronate*	42420		HMDB0000613	2781043
ethylmalonate	15765		HMDB0000622	11756
fructose	577	C00095	HMDB0000660	2723872
fumarate	1643	C00122	HMDB0000134	444972
galactonate	27719	C15930   C00880	HMDB0000565	12310779;128869
gluconate	587	C00257	HMDB0000625	3085666;10690
glucose	20488	C00031	HMDB0000122	5793
glucose 6-phosphate	31260	C00092	HMDB0001401	5958
glucuronate	15443	C16245	HMDB0000127	441478;94715;23677976;65041;444791
glutarate (C5-DC)	396	C00489	HMDB0000661	743;4418048
glycerate	1572	C00258	HMDB0006372   HMDB0000139	752;439194
glycerol 2-phosphate	27728	C02979	HMDB0002520	2526;3611397
glycerophosphoglycerol	48857	C03274	HMDB0240316	54575349
glycerophosphoinositol*	47155			167572
gulonate*	46957	C00800	HMDB0003290	152304
homocarnosine	1633	C00884	HMDB0000745	89235;10243361
homocitrulline	22138	C02427	HMDB0000679	65072
hydantoin-5-propionate	40473	C05565	HMDB0001212	782
isocitrate	12110	C00451	HMDB0001874	5318532
isocitric lactone	54724			98259
lactate	527	C00186	HMDB0000190	612
lyxonate	61858		HMDB0060255	
malonate	15872	C00383	HMDB0000691	867
mannitol/sorbitol	46142	C00392   C00794	HMDB0000247   HMDB0000765	6251;5780
mannonate*	62864			3246006
mannose	48153	C00159   C02209   C00936	HMDB0000169	185698;82308;18950;439680
methylmalonate (MMA)	1496	C02170	HMDB0000202	487
methylsuccinate	15745		HMDB0001844	10349
mevalonate	39583	C02104	HMDB0000227	449
myo-inositol	1124	C00137	HMDB0000211	892
N-acetyl-2-aminoadipate	63920	C12986		443992
N-acetyl-glucosamine 1-phosphate	15741	C04256	HMDB0001367	440364
N-acetylalanine	1585	C02847	HMDB0000766	88064
N-acetylaspartate (NAA)	22185	C01042	HMDB0000812	65065
N-acetylglutamate	15720	C00624	HMDB0001138	70914
N-carbamoylaspartate	1594	C00438	HMDB0000828	93072
N-formylanthranilic acid	43549	C05653	HMDB0004089	101399
orotate	1505	C00295	HMDB0000226	967
orotidine	35172		HMDB0000788	92751
pentose acid*	63264	C00803	HMDB0000892	7991
phenylpyruvate	566	C00166	HMDB0000205	997
pyruvate	48990	C00022	HMDB0000243	1060
quinate	18335	C00296	HMDB0003072	6508
quinolinate	1899	C03722	HMDB0000232	1066
ribitol	15772	C00532   C01904   C00474   C00379	HMDB0002917   HMDB0000508   HMDB0001851   HMDB0000568	6912
ribonate	27731	C01685	HMDB0000867	5460677
ribose	1471	C00121	HMDB0000283	5779
ribulose/xylulose	48340		HMDB0000621   HMDB0000751   HMDB0001644   HMDB0003371	151261;5289590
salicylate	1515	C00805	HMDB0001895	338
sedoheptulose	53237	C02076	HMDB0003219	5459879
suberate (C8-DC)	15730	C08278	HMDB0000893	10457
succinate	1437	C00042	HMDB0000254	1110
sucrose	1519	C00089	HMDB0000258	5988
tartarate	15336	C00552   C00898   C02107	HMDB0062642   HMDB0000956	444305;875
tartronate (hydroxymalonate)	20693	C02287	HMDB0035227	45
threonate	27738	C01620	HMDB0000943   HMDB0062620	5460407;151152
UDP-N-acetylglucosamine/galactosamine	46148	C00203   C00043	HMDB0000304   HMDB0000290	44576;1167
UMP	2856	C00105	HMDB0000288	6030
uracil	605	C00106	HMDB0000300	1174
xanthine	3147	C00385	HMDB0000292	1188
dehydroascorbate	1659	C05422	HMDB0001264	440667
inositol 1-phosphate (I1P)	43849	C01177	HMDB0000213	440194
METABOLITES_END
#END