#METABOLOMICS WORKBENCH Karnik_20140626_9838061_mwtab.txt DATATRACK_ID:129 STUDY_ID:ST000093 ANALYSIS_ID:AN000147 PROJECT_ID:PR000085
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Mitochondrial Dysfunction in Frontal Fibrosing Alopecia
PR:PROJECT_SUMMARY               	The goal of this study was to characterize metabolic drift associated with
PR:PROJECT_SUMMARY               	frontal fibrosing alopecia (FFA), comparing same-patient affected/unaffected
PR:PROJECT_SUMMARY               	tissues as well as control patient tissue.
PR:INSTITUTE                     	Case Western Reserve University
PR:DEPARTMENT                    	Dermatology
PR:LABORATORY                    	Karnik Laboratory
PR:LAST_NAME                     	Karnik
PR:FIRST_NAME                    	Pratima
PR:ADDRESS                       	-
PR:EMAIL                         	psk11@case.edu
PR:PHONE                         	216-368-0209
PR:FUNDING_SOURCE                	NIAMS grant R01 AR056245 and NIH Common Fund grant (Metabolomics) R01
PR:FUNDING_SOURCE                	grants to Pratima Karnik
#STUDY
ST:STUDY_TITLE                   	Metabolomics Analysis of Frontal Fibrosing Alopecia
ST:STUDY_TYPE                    	Unaffected and Affected patient scalp biopsies
ST:STUDY_SUMMARY                 	Scarring alopecia consists of a collection of disorders characterized by
ST:STUDY_SUMMARY                 	of hair follicles, replacement with fibrous scar tissue, and irreversible hair
ST:STUDY_SUMMARY                 	Alopecia affects men and women worldwide and can be a significant source of
ST:STUDY_SUMMARY                 	stress and depression for affected individuals. The purpose of this study was
ST:STUDY_SUMMARY                 	explore metabolic profiles in scalp tissue samples from normal control subjects
ST:STUDY_SUMMARY                 	and in matched samples obtained from affected (n=12) and unaffected (n=12)
ST:STUDY_SUMMARY                 	of the scalp in patients with lymphocytic Frontal Fibrosing Alopecia (FFA).
ST:STUDY_SUMMARY                 	fibrosing alopecia results from destruction of hair follicles by an
ST:STUDY_SUMMARY                 	lymphocytic infiltrate that is localized around the upper portion of the hair
ST:INSTITUTE                     	Case Western Reserve University
ST:DEPARTMENT                    	Dermatology
ST:LABORATORY                    	Karnik Lab
ST:LAST_NAME                     	Karnik
ST:FIRST_NAME                    	Pratima
ST:ADDRESS                       	-
ST:EMAIL                         	psk11@case.edu
ST:PHONE                         	216-368-0209
ST:NUM_GROUPS                    	3 groups-Paired unaffected and affected (n=12),Normals(n=6)
ST:TOTAL_SUBJECTS                	Patients (N=12), Normals (N=6)
ST:STUDY_COMMENTS                	Affected scalp biopsies were obtained from frontal scalp, Unaffected from
ST:STUDY_COMMENTS                	scalp. Normal scalp biopsies were obtained from the occipital scalp.
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	postmenopausal women
SU:GENDER                        	Female
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Patient_138	Patient_138_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_139	Patient_139_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_140	Patient_140_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_141	Patient_141_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_142	Patient_142_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_143	Patient_143_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_144	Patient_144_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_145	Patient_145_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_146	Patient_146_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_147	Patient_147_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_149	Patient_149_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_150	Patient_150_FFA_A	condition:FFA affected  | location:frontal scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_138	Patient_138_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_139	Patient_139_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_140	Patient_140_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_141	Patient_141_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_142	Patient_142_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_143	Patient_143_FF_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_144	Patient_144_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_145	Patient_145_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_146	Patient_146_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_147	Patient_147_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_149	Patient_149_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_150	Patient_150_FFA_U	condition:FFA unaffected  | location:occipital scalp	
SUBJECT_SAMPLE_FACTORS           	Patient_DN338	Patient_DN338_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_GN048	Patient_GN048_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_KN336	Patient_KN336_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_LN339	Patient_LN339_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_PN200	Patient_PN200_Normal	condition:Scalp biopsy normal | location:NA	
SUBJECT_SAMPLE_FACTORS           	Patient_TN089	Patient_TN089_Normal	condition:Scalp biopsy normal | location:NA	
#COLLECTION
CO:COLLECTION_SUMMARY            	-
CO:SAMPLE_TYPE                   	4 mm Scalp biopsies
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolon’s standard solvent extraction method. The sample preparation process
SP:SAMPLEPREP_SUMMARY            	carried out using the automated MicroLab STAR® system from Hamilton Company.
SP:SAMPLEPREP_SUMMARY            	standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY            	Sample preparation was conducted using a proprietary series of organic and
SP:SAMPLEPREP_SUMMARY            	extractions to remove the protein fraction while allowing maximum recovery of
SP:SAMPLEPREP_SUMMARY            	molecules. The resulting extract was divided into two fractions; one for
SP:SAMPLEPREP_SUMMARY            	by LC and one for analysis by GC. Samples were placed briefly on a TurboVap®
SP:SAMPLEPREP_SUMMARY            	to remove the organic solvent. Each sample was then frozen and dried under
SP:SAMPLEPREP_SUMMARY            	Samples were then prepared for the appropriate instrument, either LC/MS or
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Metabolon_Methods_CASE-03-11VW.docx
SP:SAMPLE_DERIVATIZATION         	50?L for GC/MS analysis using equal parts bistrimethyl-silyl-trifluoroacetamide
SP:SAMPLE_DERIVATIZATION         	solvent mixture
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GC/MS and LC/MS/MS platforms
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	-
CH:INSTRUMENT_NAME               	(Thermo Fisher),Thermo-Finnigan Trace DSQ MS
CH:COLUMN_NAME                   	GCMS-5% phenyldimethyl silicone column, 2.1 mm 100 mm Waters BEH C18 1.7 um particle columns
CH:COLUMN_NAME                   	columns
CH:CHROMATOGRAPHY_COMMENTS       	HPLC-3 ?m particle 2.1 mm 100 mm Aquasil C18 (ThermoFisher) column.LTQ mass
CH:CHROMATOGRAPHY_COMMENTS       	(Thermo Fisher Scientific, Inc., Waltham, MA),Thermo-Finnigan Trace DSQ MS
CH:CHROMATOGRAPHY_COMMENTS       	Fisher Scientific, Inc.)
CH:COLUMN_TEMPERATURE            	40 C
CH:SOLVENT_A                     	HPLC-0.1% formic acid in water
CH:SOLVENT_B                     	HPLC-0.1% formic acid in methanol (0% B for 4 min, 0?50% B in 2 min, 50?80% B
CH:SOLVENT_B                     	5 min, 80?100% B in 1 min, and 100% for 2 min).
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Karnik Lab (Case Western Reserve University)
#MS
MS:INSTRUMENT_NAME               	Thermo Trace DSQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For GC/MS analysis, samples were analyzed on a Thermo-Finnigan Trace DSQ
MS:MS_COMMENTS                   	single-quadrupole mass spectrometer using electron impact ionization.
MS:CAPILLARY_TEMPERATURE         	60°C to 340°C
MS:MS_COMMENTS                   	GC/MS (Positive)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Unspecified
MS_METABOLITE_DATA_START
Samples	Patient_138_FFA_A	Patient_139_FFA_A	Patient_140_FFA_A	Patient_141_FFA_A	Patient_142_FFA_A	Patient_143_FFA_A	Patient_144_FFA_A	Patient_145_FFA_A	Patient_146_FFA_A	Patient_147_FFA_A	Patient_149_FFA_A	Patient_150_FFA_A	Patient_138_FFA_U	Patient_139_FFA_U	Patient_140_FFA_U	Patient_141_FFA_U	Patient_142_FFA_U	Patient_143_FF_U	Patient_144_FFA_U	Patient_145_FFA_U	Patient_146_FFA_U	Patient_147_FFA_U	Patient_149_FFA_U	Patient_150_FFA_U	Patient_DN338_Normal	Patient_GN048_Normal	Patient_KN336_Normal	Patient_LN339_Normal	Patient_PN200_Normal	Patient_TN089_Normal
Factors	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA affected  | location:frontal scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:FFA unaffected  | location:occipital scalp	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA	condition:Scalp biopsy normal | location:NA
1_2-propanediol	0.4780	1.7801	1.0325	0.4645	1.7754	1.9358	1.3421	1.2501	0.9588	0.6372	2.6604	1.7739	0.4544	0.5542	1.3327	0.4307	0.4732	0.5283	1.0277	0.8881	1.0010	0.9814	1.7896	2.2249	5.5201	0.4702	0.9990	0.4795	0.4287	3.0534
13-methylmyristic acid	0.6759	2.3141	0.5286	1.0673	0.6628	0.8733	1.9268	0.5194	0.7010	0.6611	1.9733	1.4439	0.9826	0.9097	1.2089	0.6002	0.5539	0.9243	1.9850	1.0174	1.1458	1.5120	0.7256	3.7580	2.5531	2.4003	1.2031	0.5733	1.0177	0.8842
1_5-anhydroglucitol (1_5-AG)	0.6105	0.7192	1.2152	1.0644	0.5706	1.1864	1.2385	0.8056	0.7183	0.6232	0.9617	1.1900	0.6046	0.9035	1.2920	1.3316	1.0713	1.0213	1.4622	0.7086	0.8011	0.7786	0.9787	1.3584	1.1601	1.9097	1.4432	1.5598	0.9659	0.9201
1_6-anhydroglucose	1.1623	1.4558	0.5539	0.9008	0.3405	0.6412	0.7821	0.7032	0.7006	2.0720	0.5405	1.3297	0.7251	1.2056	0.6738	0.9981	0.3405	1.1402	1.8844	0.4614	0.8207	2.1971	1.0351	1.1461	6.2370	0.3405	0.3405	2.8742	1.0019	0.3405
1-oleoylglycerol (1-monoolein)	0.4692	3.2621	0.9972	1.0028	0.6714	0.7277	10.5237	0.6424	1.0728	0.7226	5.3529	0.5281	0.8166	0.8613	2.1416	0.8417	1.5709	0.8280	2.0070	1.4561	1.1512	1.8373	1.4778	1.9687	3.4336	2.3717	0.4697	0.6102	0.8650	0.9722
2-aminobutyrate	1.5867	0.8839	1.0012	1.0040	0.5545	0.8914	1.1740	1.4840	0.8002	0.6338	0.7459	0.9119	1.8603	1.0232	0.9988	1.1333	0.5969	1.1676	1.1534	1.2000	0.9776	0.6135	0.8759	0.9514	1.6938	0.8834	1.0033	1.2714	1.1767	0.6602
2-hydroxybutyrate (AHB)	1.5098	1.0260	0.7855	0.9001	0.4422	0.9780	1.2751	1.0196	0.8115	1.0111	0.6854	1.0656	1.2622	1.2056	0.7851	0.9889	0.7671	0.7606	1.4654	0.8921	1.1162	1.1225	0.7202	1.3272	1.4626	1.1252	1.1417	0.9116	0.6867	0.4275
2-hydroxyglutarate	1.2341	1.1279	1.1382	0.9766	0.5835	0.6625	1.0062	1.5004	0.6972	1.0437	1.3281	1.0195	1.1039	0.9828	1.5306	0.7265	0.6570	1.2991	1.4741	0.9041	0.9790	0.9938	1.2548	1.5732	1.6468	0.7486	0.6946	0.8342	0.7176	0.5565
2-phosphoglycerate	1.5149	0.7451	0.9815	0.8275	0.1819	1.1680	0.8896	1.2544	1.0185	0.9496	1.6524	0.8343	1.0704	0.8933	1.1377	0.4064	0.5756	1.5033	1.0605	1.1989	1.2649	1.0935	1.6436	1.0777	2.2160	0.7339	0.4673	0.4709	0.5784	0.4977
3-aminoisobutyrate	1.3924	0.7275	1.5237	0.5672	0.6316	0.8032	0.7391	1.7816	0.6509	0.6146	0.9202	1.0729	1.8772	0.7253	1.4911	0.4784	0.7181	1.8350	0.9521	1.2236	1.0479	0.6437	0.8970	0.7934	1.6054	1.6121	1.8888	1.5673	1.0787	1.4221
3-hydroxyisobutyrate	1.4615	0.8742	1.0663	0.8384	0.5106	1.1894	0.9262	0.7990	0.7053	0.7429	1.0219	0.6936	1.3014	1.2682	1.6376	1.1742	1.0754	1.2229	0.8438	0.9929	1.1129	0.8326	1.2653	0.8775	1.5548	1.0071	1.0686	0.8241	0.7124	0.4975
3-methylhistidine	0.7974	0.5122	1.8587	0.8671	1.4589	1.0112	0.2410	0.2494	0.6624	1.4068	0.3281	1.1663	1.2569	0.8542	1.8381	1.0295	1.0000	1.9734	0.2201	0.2201	1.0903	0.8359	0.2201	0.9716	0.4690	0.2201	0.2201	1.6592	1.4819	0.2201
3-phosphoglycerate	1.1946	0.6845	0.9023	1.0212	0.6917	0.9553	1.0048	1.1857	0.8171	1.0586	1.4272	1.1301	1.1712	0.9952	1.0570	0.6798	0.7189	1.6151	1.2308	0.8983	1.2871	0.7177	1.4619	1.2832	2.0313	0.7782	0.4603	0.6364	0.6262	0.4112
4-acetamidophenol	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	1.0000	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662	1.1459	0.0662	0.0662	0.0662	0.0662	0.0662	0.0662
4-hydroxybenzoate	1.0832	1.0204	0.7709	2.0708	0.8392	1.3401	1.3578	1.1805	1.0038	1.2350	0.9962	1.6244	0.6759	0.6848	1.1688	2.2510	1.0444	1.4119	1.0293	1.0597	0.7916	0.8694	0.9632	0.8628	0.3946	0.3928	0.6157	0.1821	0.2215	0.4826
adenine	1.1874	0.8129	1.4827	1.0010	0.6720	0.7901	0.9896	1.2173	0.9990	1.1774	1.6013	0.8422	1.2987	0.9258	1.3457	0.8742	0.8067	1.3076	0.8784	0.7651	0.9552	1.1033	1.5099	1.0933	1.5634	0.9403	0.7245	1.0417	1.0117	0.8308
alanine	1.5249	0.7403	1.1437	0.8516	0.6961	1.0095	1.0701	1.0914	0.7342	0.7928	0.9905	1.3238	1.8092	0.7318	1.2928	0.8664	0.8551	1.4260	0.9868	0.9838	0.9129	0.8143	1.1491	1.0639	1.9327	1.0962	0.8658	1.1659	1.5303	0.9516
alpha-hydroxyisovalerate	0.7706	1.2160	1.4900	1.3173	0.4097	0.8560	1.0255	0.9745	1.7551	0.7710	1.7940	0.3701	0.4457	1.4802	1.3032	1.3176	0.8732	0.4320	1.2402	1.1189	1.8997	0.6293	1.5868	0.3789	2.6195	0.8430	0.8642	1.0848	0.4017	0.8250
alpha-tocopherol	1.3596	1.0982	0.4457	1.1773	1.0052	2.1887	1.0136	0.6637	1.0425	0.8100	0.4411	2.6298	1.1159	0.9678	0.5451	1.7136	1.0757	1.4100	0.9764	0.8491	0.5714	0.9948	0.3831	2.0871	0.2806	1.2728	0.1997	1.1403	0.4764	0.6001
arabinose	0.4528	1.1749	0.4528	0.6980	0.6690	0.4528	0.4528	0.7756	1.0000	0.4528	0.4528	0.5357	1.2546	1.4516	1.9930	0.9610	1.0180	1.4820	0.8140	0.4528	0.4528	0.6028	1.1032	0.6523	4.9468	1.3768	0.4528	0.5854	0.4528	1.1430
arabitol	0.8077	1.0053	1.4640	0.6045	0.5926	1.1177	0.7448	0.8729	0.8438	0.5829	1.3099	1.3114	1.1237	1.6397	1.8137	0.9947	1.1801	1.4116	0.7983	0.5521	0.6594	0.6574	1.3656	0.8352	2.1383	1.1642	0.9860	0.4414	1.2962	1.1164
arabonate	1.1493	1.4941	1.9037	0.8535	0.4514	1.1859	0.5296	0.9840	0.9036	0.9166	1.4551	1.3959	0.9749	1.5559	1.9045	1.1919	0.6767	1.3188	0.7434	0.6705	0.9554	0.9322	1.9159	1.9473	2.3523	1.0160	0.5916	0.7796	1.0439	0.6355
arachidate (20:0)	0.8122	1.2364	0.8404	0.7763	0.4448	1.1153	1.3329	0.6325	0.7113	0.7512	1.8456	1.1957	1.0052	0.7579	1.0409	0.9604	0.9562	1.5598	2.3441	0.7872	0.9362	1.3205	1.2398	0.9948	1.7429	1.2819	0.4649	0.8833	1.1414	1.0793
argininosuccinate	0.7707	0.9964	1.2430	0.5905	1.5905	0.1744	0.3643	1.2445	0.1744	0.1744	0.1744	0.5022	2.7330	1.1767	0.8117	0.6185	0.6676	3.9620	0.1744	1.0036	0.8819	1.4487	0.1744	1.3166	5.7661	5.3688	0.5937	0.5398	1.6393	0.1744
ascorbate (Vitamin C)	0.3072	1.2137	1.3938	0.6349	0.7434	0.5780	1.3050	0.8840	0.5032	0.6417	0.8900	2.0912	1.2252	0.5754	2.0102	0.6126	1.6673	3.0937	1.2464	0.7172	0.3084	1.0093	1.1794	0.4013	1.9254	2.1095	0.7402	2.3658	1.3907	0.9907
asparagine	1.6465	0.6963	1.3355	0.8185	0.8027	1.1486	1.2799	0.9467	0.8831	0.5638	0.9783	1.5679	1.5660	0.7450	1.1577	0.8527	0.5988	1.5758	1.0213	0.9362	1.2649	0.6688	1.3391	1.3999	0.9353	1.1405	0.7195	1.0695	1.1158	0.9787
aspartate	1.0350	1.0463	1.0475	0.7645	0.7002	1.1010	1.2902	0.8795	0.8006	0.5738	3.2572	1.0924	0.9427	0.5594	0.9650	0.5388	0.3928	1.1423	0.8259	0.7260	1.4160	1.1301	1.1210	0.8338	1.6739	1.3801	1.1232	0.7967	1.1581	0.6345
behenate (22:0)	0.8657	0.6907	0.6532	1.1924	0.4640	1.6033	1.0392	0.3022	0.5564	0.9986	1.8482	0.8811	1.3469	1.6302	1.3084	0.7072	1.1580	1.2878	1.2386	0.9976	0.5788	0.9528	1.0051	1.0999	2.3153	1.0014	0.2961	0.9206	0.9970	1.5109
benzoate	0.8771	2.9077	1.4473	0.9983	1.7918	1.4313	0.9023	1.3489	1.0232	1.1750	1.0017	0.7997	0.9254	1.5457	0.8091	1.9895	1.3590	1.7028	1.0821	1.2195	0.9713	0.9551	0.8475	1.1699	0.1951	0.3441	0.2332	0.5691	0.0688	0.1464
beta-alanine	0.8902	0.5952	1.8977	1.0162	1.0606	0.4909	1.3916	0.6639	1.1493	1.8708	0.7864	0.8379	1.4223	0.5817	1.3996	1.1225	1.0948	0.8761	0.9838	0.5434	1.1176	0.9195	0.4612	0.7427	2.1987	0.7497	1.1511	1.9314	1.9074	0.7871
beta-hydroxyisovalerate	0.8772	1.5074	1.3018	0.8625	0.9850	1.0475	0.7611	1.0008	0.8816	0.7769	0.7643	0.8720	1.1083	1.6180	1.0059	1.2376	0.8829	1.2510	0.9992	0.8875	1.0172	0.6602	0.8822	1.1976	1.3326	1.0859	3.8440	0.6876	0.7694	1.4077
beta-hydroxypyruvate	1.1071	0.7723	1.0140	1.1244	0.6278	0.6278	0.6278	0.6534	0.6278	0.6278	0.9989	0.9316	0.9190	0.6278	0.6278	0.6278	0.7140	0.8578	1.0011	0.8891	1.0739	1.0495	1.0889	1.0989	1.1832	0.6278	0.9729	1.2217	0.6278	0.6278
chiro-inositol	0.9979	0.5562	0.5867	0.6899	0.5562	1.4913	1.6744	0.5562	2.6425	0.5562	0.9292	0.5562	0.8968	0.5562	1.0021	1.1595	0.9619	1.0171	1.0889	0.5562	2.6683	0.5562	0.6517	0.5562	0.7304	0.5562	1.4920	0.5562	0.5562	0.5562
cholesterol	0.9236	0.8975	0.9391	1.0404	0.8593	1.6079	0.9461	0.8464	1.1080	1.0637	1.0571	0.7911	0.9361	0.8934	0.8557	1.1435	1.0233	1.0027	1.0259	0.9899	1.0299	0.8712	0.9741	1.2589	1.2896	1.1753	0.9973	1.1508	1.3376	0.6996
citrate	0.9356	0.8934	1.0444	0.8877	0.7285	1.0016	0.9888	0.9523	0.7725	0.8952	1.1711	0.9567	1.1652	1.2058	1.2006	0.8689	1.0909	1.4265	1.2625	0.9468	0.8592	0.8986	1.3415	0.9984	2.8159	2.1085	0.8691	2.0795	3.3615	1.1525
cystathionine	1.7369	0.4775	0.9285	1.1974	0.5747	1.3510	1.2068	2.0283	0.9256	1.0706	0.4775	1.0894	0.8912	0.7593	1.3606	0.9672	1.0061	1.0345	0.9939	2.0563	0.8753	1.0137	1.2435	1.4250	0.6980	0.7699	0.4804	0.7992	0.8071	0.4775
cysteine	0.9224	0.6702	1.7613	0.8482	0.8199	1.1798	1.0835	1.0446	0.5071	0.4523	1.1144	1.0896	1.1090	0.9793	0.9944	1.0377	0.7892	1.7844	1.0056	0.8201	0.6840	0.6702	1.0592	0.8776	5.7481	2.0529	0.6716	0.9883	3.5191	1.4513
cysteine sulfinic acid	0.6339	0.6694	1.2740	1.0706	0.7083	0.8042	0.7908	1.2017	0.4976	0.6556	1.0094	1.1075	1.2134	1.6941	1.0264	0.8167	0.4976	1.5580	0.8425	0.9361	1.0721	1.0344	1.6473	1.4937	0.7088	2.4953	0.9906	0.8700	0.8796	0.4976
epinephrine	0.3799	0.9047	1.2879	0.6435	1.3009	0.4886	1.1206	0.7290	0.6537	0.7010	0.9517	1.6631	1.1235	0.9807	0.8830	0.9707	1.5534	1.9166	0.7725	1.2410	0.4630	1.0193	0.7824	0.9512	5.4504	6.9594	2.3878	4.4131	20.7036	4.1308
erythritol	0.7662	0.7654	1.0315	0.7537	0.3755	1.6381	0.5227	5.4178	0.4882	0.6200	1.0573	0.7546	0.9685	0.9662	1.7630	0.7260	0.9634	1.3971	0.6024	4.6996	0.9083	1.5199	1.8351	2.9853	1.8602	1.1342	1.0625	0.6837	1.1535	2.1399
erythronate*	0.9923	0.9331	1.3105	0.7532	0.9231	0.8945	1.1488	1.0815	0.6326	0.9303	1.2613	1.3836	1.1716	0.9220	1.4768	0.9148	0.9781	1.0694	1.3942	0.7702	0.7601	1.0321	1.2774	1.3892	1.8246	0.9183	0.9878	1.2442	1.0077	0.8181
ethanolamine	1.1340	1.0321	0.8918	3.8026	0.6081	0.6796	1.2128	1.0894	0.8386	0.8813	1.5121	1.2526	1.0419	0.5573	1.3434	0.6745	0.6682	0.4921	1.1187	0.4436	0.6807	0.6273	0.7549	0.7770	3.4066	0.9679	1.2239	1.2479	3.2666	1.4908
fructose	2.1029	4.8693	1.1547	0.8168	0.9296	1.0097	0.5287	1.1684	1.1946	0.8163	0.8949	1.1278	2.1542	5.0663	1.1397	0.7380	0.8741	0.9903	0.8457	0.9742	0.9874	1.5167	1.0222	1.1112	2.7891	0.7889	0.3973	0.9777	1.1231	0.9286
fructose-6-phosphate	0.8699	1.2205	0.9100	1.1994	0.9758	0.6085	1.0638	1.4500	0.6948	0.5308	0.8353	1.3758	1.4803	0.9133	1.0390	0.8368	1.0000	2.7615	2.0177	0.3580	0.8669	0.5118	1.1364	0.9906	6.1375	2.2940	0.3580	1.0805	4.1747	0.7419
fumarate	0.9937	0.8585	1.1018	1.0661	0.6683	0.9949	0.9905	1.0139	0.7973	0.8499	1.3736	1.0602	1.0638	0.9410	1.4258	0.8163	0.8116	1.5079	0.9031	1.0051	1.0333	0.5826	1.4171	1.0077	1.9256	0.8458	0.5907	1.0210	0.6991	2.2766
gamma-aminobutyrate (GABA)	1.7543	0.9165	0.9909	0.7987	0.9242	0.6968	1.2831	1.0270	0.6028	0.8921	0.7938	0.8920	2.7421	0.9404	0.7305	0.8411	1.0565	1.4385	1.8470	0.7424	0.9339	1.1506	0.8844	1.0091	3.6520	1.3094	1.0308	1.2592	1.9391	1.1957
glucose	0.8605	1.0329	1.0868	0.7931	0.4674	1.2728	0.5927	0.7915	1.1658	0.2044	0.8452	0.9671	1.1898	1.5013	1.1015	1.2066	1.0610	1.0563	0.8248	0.7485	1.7351	0.3782	0.9544	0.9561	2.0585	1.5062	1.0427	0.9498	1.4393	0.9535
glycerate	1.3234	1.0840	1.1359	0.9446	0.6760	0.9733	1.3113	1.7286	0.7740	0.8047	1.1771	1.3911	1.1405	0.9010	1.2621	0.8166	0.7944	1.0999	1.6246	0.7311	1.0267	0.6099	1.1811	1.4140	1.9540	0.7631	0.6239	0.8370	0.9437	0.8273
glycerol	2.2832	1.2106	0.5140	1.3958	0.8463	0.6364	1.6518	0.5604	5.5740	0.5034	2.0365	0.7596	1.9281	0.6001	1.3726	0.6204	0.9181	0.9010	0.8699	0.8785	0.8035	0.9175	1.1598	1.3553	1.6772	1.2307	1.0819	0.7821	1.1936	2.4632
glycerol 2-phosphate	1.2502	0.9980	0.9128	1.0027	0.8474	1.0020	1.2283	0.8184	1.0732	0.7832	1.4235	1.1213	1.5400	0.8796	0.9224	0.8452	1.1423	1.3316	0.7259	0.9894	0.9183	1.0274	1.1065	1.2120	1.4033	0.9133	0.7890	0.8276	1.7460	0.9115
glycerol 3-phosphate (G3P)	1.1368	0.8567	0.9312	1.0658	0.9522	1.0212	1.0072	0.9085	0.8716	0.8270	1.7826	1.1709	1.4343	0.8106	1.1007	0.9755	0.9637	1.6649	1.0011	0.8988	1.0150	0.7994	1.5144	1.3845	1.3921	1.1693	0.8734	0.9989	0.8922	0.7401
glycine	1.0893	0.4063	1.0530	0.6810	0.7485	1.1246	1.0375	1.1572	0.5406	0.7019	1.2433	1.4887	1.1840	0.3772	1.0625	0.6869	0.7310	1.4989	0.8271	0.9226	0.8349	0.8308	1.1513	0.9625	1.6707	1.6106	0.7718	0.9355	1.8354	1.1904
glycylglycine	1.0080	0.3458	1.0288	0.3458	0.6022	1.0827	1.6807	0.9201	0.6714	0.5737	1.2886	1.7781	1.1882	0.3458	0.5471	0.3458	0.6327	1.0572	0.8853	0.5403	0.9551	0.7051	0.9472	1.0487	2.7042	1.4664	1.0000	0.6020	2.4715	1.3530
guanine	1.2532	0.3059	1.2346	0.6723	0.6649	1.2954	0.5899	1.1695	0.9488	1.0339	0.8229	2.2520	0.9904	0.6537	0.8415	1.2346	0.8041	1.4158	0.5339	1.0096	0.9045	0.9029	1.1300	1.6485	1.6456	1.3115	0.8127	1.5574	1.3609	0.7436
hypotaurine	0.7799	0.5998	1.3993	1.2270	1.3490	0.3810	1.4979	0.6998	0.5997	0.6253	0.9882	0.9648	2.1251	0.8051	1.0118	0.9622	1.0241	1.7478	1.8831	0.9042	0.9340	0.8497	1.0786	0.9799	2.4138	1.7493	1.9506	1.0699	2.0395	0.7775
indolelactate	1.1001	1.1873	1.5280	1.2158	0.7421	1.0413	0.8240	0.7268	0.9540	1.1398	1.7326	1.2738	0.8181	1.4553	1.4883	1.0351	0.7056	0.6697	0.5903	1.0343	1.0840	0.8398	1.1607	0.9657	1.2041	0.6401	0.4807	0.7123	0.6121	0.5534
inositol 1-phosphate (I1P)	0.8284	1.1019	1.3499	1.1809	0.7493	0.9840	0.8461	1.1070	0.7493	0.4090	1.5413	1.3042	1.4718	0.9777	1.8159	0.7362	1.1043	1.8667	0.9755	0.8614	1.1287	0.5156	1.4441	1.0006	1.7207	0.9994	0.2588	0.8686	1.0734	0.2799
isopalmitic acid	0.5677	8.5720	0.4811	1.3969	0.1473	0.1894	6.9619	0.3428	0.6279	1.1720	0.8280	1.9100	3.0594	1.2026	0.6845	1.7943	0.5945	0.2497	8.2628	4.7499	2.7039	4.1367	0.3431	6.6905	0.7412	0.5251	0.3643	1.5908	0.4601	2.7323
lactate	1.2863	0.9790	1.2617	0.8686	0.6590	0.8380	0.9476	0.9039	0.9292	1.0430	1.1713	1.0711	1.2980	1.0814	1.4294	1.1316	1.1012	1.1992	0.9318	0.8621	0.9521	1.0210	1.3970	1.1268	1.2011	0.8770	0.7225	0.7758	0.8627	0.8209
lathosterol	0.8677	0.8227	0.4870	0.9970	0.4870	1.7616	1.4587	0.8378	0.4870	0.4870	1.6906	1.0605	0.4870	1.1350	0.4870	0.4870	0.4870	1.0030	2.1169	0.9043	0.6653	0.4870	0.8563	0.4870	1.2596	0.7358	0.4870	1.1149	1.3612	0.9200
lignocerate (24:0)	1.0901	0.7342	0.5590	0.9613	0.9595	0.9924	1.4740	0.2717	0.6344	1.1220	1.6859	1.2202	0.7428	1.2575	1.2990	0.7648	0.8442	1.1569	1.3607	0.7675	0.6438	1.4645	0.9749	1.4145	2.1181	1.6342	0.4507	0.9453	1.0076	1.7718
malate	1.2212	0.8294	1.2037	1.1066	0.6403	0.7245	1.1055	0.8510	0.9541	0.8585	1.3064	0.8610	1.4582	0.9740	1.4539	0.9087	0.7392	1.3999	1.2031	0.9105	0.9604	0.7323	1.4241	1.0261	3.0795	0.9659	0.6153	1.0568	1.1405	1.0260
maltose	0.8748	0.7176	0.7811	2.1093	0.9203	0.9754	0.6192	0.7920	1.1739	0.7060	1.0532	1.2605	1.4067	1.0558	1.2595	1.1289	0.8081	1.5212	1.2854	0.4545	0.9897	0.8902	1.0103	1.8057	3.3747	1.1456	0.8407	0.6788	2.1280	0.9876
maltotriose	0.7156	0.9654	1.1734	0.6417	0.9865	1.3840	0.5662	0.7617	1.2435	0.5450	1.6536	1.0239	1.4523	1.0316	0.9127	1.0049	0.9951	1.4388	0.9660	0.5157	1.3732	0.8845	1.0782	1.1124	3.5252	1.1773	0.7112	0.7673	1.5827	0.7986
mannitol	0.3445	1.2872	0.8665	0.2858	0.9757	1.2315	0.4032	0.9315	0.5730	0.2858	1.8620	0.7964	1.0243	1.9828	1.5556	0.7510	3.8178	1.5895	0.6362	0.5594	0.6119	0.2858	2.6739	1.0770	2.5878	1.6607	0.7391	0.4564	1.7724	2.9109
mannose	0.6865	0.8636	0.9852	0.8103	0.5318	1.0420	0.7824	0.7871	1.1525	0.2741	0.8799	0.8912	1.0735	1.2550	1.0148	1.2546	1.0223	1.1518	0.8490	0.7576	1.7518	0.4060	0.8161	0.9658	5.9481	1.9409	1.9155	1.0495	2.4928	1.1742
methyl-4-hydroxybenzoate	1.3092	4.0435	0.9790	1.3464	1.7538	0.9082	1.2029	2.2008	0.8697	1.7323	0.6043	1.0293	0.9494	1.0210	1.0296	1.2635	1.0877	1.1739	0.7396	0.6100	0.4798	0.7634	0.6722	1.5856	0.6001	0.3851	0.7166	0.5727	14.6383	0.3875
methylphosphate	1.3446	0.9573	1.5201	0.8345	0.9251	0.8520	1.2271	1.6210	0.7310	0.8094	1.3934	1.4311	1.2850	0.8088	1.1874	0.8106	0.7736	1.1843	1.2973	0.8141	0.9194	0.6643	1.1703	1.1849	1.9183	0.8213	0.4779	1.0427	1.3808	0.4702
myo-inositol	0.9484	0.8259	1.0579	0.9727	1.0387	1.3318	1.0707	1.0903	0.9638	0.3536	1.0273	1.3252	1.2202	0.6189	1.1645	0.9703	0.9001	1.3284	1.1280	0.9389	0.9001	0.4970	1.1950	0.9305	1.5276	1.0933	0.7846	0.6601	1.1186	0.6210
N-acetylserine	0.9992	0.7033	1.1823	0.8571	1.0008	0.8253	1.1296	1.0083	0.6975	0.6708	0.7146	1.2270	1.2825	0.7485	1.1899	0.7741	0.7423	1.6759	1.2693	0.8631	0.8101	0.8615	1.0592	1.1901	1.6111	1.0563	0.6669	1.1183	1.2233	0.8370
n-Butyl Oleate	0.8063	0.8008	1.2400	0.6221	0.5121	1.0386	1.1567	0.8816	0.4529	0.4889	1.2044	0.9247	1.0019	1.1203	1.0456	1.2662	1.1366	2.7420	1.0718	1.0301	1.3155	0.6773	0.7644	0.8043	1.2694	1.1295	0.5997	0.9981	0.4517	0.5594
ornithine	1.1709	1.1900	1.2005	0.8371	0.8570	1.0988	0.8812	0.7556	0.6841	0.4363	1.7006	0.9807	1.2280	1.0193	1.1307	0.7658	0.6679	1.6507	0.9039	0.9039	0.9401	0.5577	1.0696	1.2695	2.4888	1.5205	0.6549	1.1321	1.6654	0.7851
palmitoyl sphingomyelin	0.9964	0.8899	1.0036	0.9117	1.1532	1.5272	0.9772	1.0683	0.9905	0.8458	1.0257	1.0292	0.9652	0.7437	0.7958	1.0045	0.8511	1.0247	0.7975	1.0111	0.7676	0.8773	1.0949	1.0781	1.1685	1.0638	0.9099	1.1095	1.0871	0.5530
pentadecanoate (15:0)	0.3409	4.4811	0.5519	0.7814	0.2656	1.2901	3.4169	0.3118	0.3139	0.6194	4.6811	0.7405	1.6569	0.9581	1.2038	0.9114	0.9212	1.8101	3.8073	1.7936	0.7156	1.3741	1.7313	1.1762	3.2537	1.5680	0.8309	0.9611	0.7759	1.0389
phosphate	0.9870	0.8590	1.1944	0.8712	0.8184	1.1001	1.1581	1.2152	0.7398	0.9096	1.1237	1.1055	1.0301	0.7958	1.0940	0.9241	0.9021	1.2756	1.1277	0.9245	0.8608	0.7585	1.1673	1.0130	1.3344	0.9669	0.5186	1.1306	1.2644	0.4935
putrescine	1.4131	1.1731	1.2690	0.7326	0.6846	0.3702	1.3598	0.6228	0.4301	0.6667	1.3102	0.8921	1.7670	0.5022	0.9009	0.3848	0.5832	0.9912	1.3908	0.5508	0.8050	1.0088	0.8054	1.0836	4.6968	2.0785	2.8575	1.8662	5.7611	5.3404
pyrophosphate (PPi)	0.6217	1.3548	0.9112	0.5748	0.8893	1.0804	1.3881	0.4000	1.7853	1.3267	2.3260	0.2839	1.2283	1.8133	1.7912	0.8001	1.4549	0.9196	3.7947	0.8724	1.2028	0.9038	0.6769	2.0116	0.3983	1.1699	0.7375	0.4996	1.2701	0.7273
pyruvate	0.6972	0.7531	0.8563	1.0302	0.8212	1.0150	0.8902	1.0086	0.7286	1.0878	1.1028	0.8541	0.8844	1.1108	0.9689	0.9213	0.8707	1.0060	1.1645	0.9065	0.7683	1.0110	0.9940	0.7799	5.1754	2.8130	1.2568	1.4815	13.7753	3.7638
quinate	0.6791	0.3814	1.7805	0.8954	1.0083	0.4761	0.8174	2.4314	0.6532	0.5125	1.8517	1.6161	0.5326	0.9946	1.5689	0.6799	1.0659	0.4323	1.0177	2.0837	1.1103	0.6953	1.5830	2.3002	2.3092	0.9944	0.6121	0.9539	1.0054	1.9986
ribitol	0.7996	0.7460	0.9232	0.6136	0.3976	1.1794	0.7560	0.6366	0.6751	0.3976	1.2804	1.3131	1.0180	0.5509	1.5023	0.5501	0.9880	1.6351	1.0546	0.3976	1.0000	0.8259	1.1354	0.3976	3.4625	1.1341	1.1484	0.5670	1.2434	1.1377
salicylate	23.0270	0.4081	22.6308	1.5366	4.1765	0.7587	0.7187	0.4397	1.0000	17.5280	16.7184	0.4816	13.0520	0.9077	19.9843	1.2402	5.0840	0.9118	0.8147	0.4081	0.4081	17.4183	0.8549	0.7908	0.9977	2.3415	0.4081	0.5636	3.4652	0.7846
scyllo-inositol	1.2898	2.5436	1.3891	0.7216	0.7021	2.6132	1.1382	0.8618	1.8819	0.2667	1.9228	1.1687	2.1129	1.9559	1.6949	0.7914	0.8155	3.1528	1.2999	0.6796	1.8599	0.3744	2.2393	0.8312	0.4269	0.4681	0.6538	0.4955	0.5918	0.4289
serine	1.2443	0.3593	1.0913	0.4699	0.6782	1.2446	1.1097	1.1424	0.8035	0.3866	1.5947	2.1303	1.3994	0.3485	0.9087	0.4847	0.5290	1.8911	0.6492	0.8471	1.1310	0.6645	1.1551	1.1340	2.2483	1.6127	0.7002	0.5653	2.3130	0.5775
S-methylcysteine	0.6618	0.5460	0.9185	0.6493	2.1159	0.8211	0.7556	3.1216	1.0096	2.2425	2.3511	0.8582	0.9904	0.5993	0.9799	0.4703	2.3985	0.8867	0.9074	2.2045	1.2173	2.1087	2.7981	0.9255	2.1884	1.7332	1.4598	4.0950	0.9501	2.0239
sorbitol	0.7595	0.8164	0.9556	0.7962	0.5516	1.3770	0.8522	0.8672	1.8298	0.8730	1.2674	1.6326	1.3822	1.5643	1.7608	0.6012	0.7773	1.6576	0.6343	0.4659	1.0444	0.7831	0.9460	1.3592	2.6759	1.5289	1.0512	0.8486	2.3777	1.0687
squalene	0.8286	0.6907	0.6840	1.2102	1.2216	1.1936	1.5245	0.3417	0.9412	0.7100	1.8768	0.4171	1.1781	1.1078	1.2109	0.9804	0.5588	1.6421	1.0196	1.0922	0.6528	0.9207	1.0793	1.3937	1.6918	0.8489	0.3524	0.9440	0.8824	4.6929
stearoyl sphingomyelin	1.0037	1.0122	1.0742	1.0463	1.4402	1.7053	1.1092	1.0935	0.8234	1.0899	0.8804	0.7223	0.9963	0.4240	0.8673	1.0049	0.9117	1.1207	0.9136	0.9128	0.5379	0.8622	1.0538	0.6935	1.0768	1.1257	0.8603	1.2041	0.9962	0.6038
succinate	1.0063	1.5739	1.1208	1.0177	0.8067	1.1986	1.3859	1.0400	0.8337	1.0636	1.2303	1.2036	0.9647	0.8579	1.5864	0.8355	0.8210	1.4336	0.9656	0.9937	0.9220	0.7756	1.2127	0.9152	2.7890	0.8234	0.6118	1.0882	0.8356	0.8231
taurine	0.8358	0.3646	1.1088	0.5434	0.8191	0.4636	0.9952	1.2556	0.6030	0.5163	1.0621	1.0821	1.3774	0.3675	1.0361	0.5536	0.6836	1.1813	1.2589	0.8182	0.6418	0.6203	1.1338	0.8803	3.4228	1.3656	1.1239	1.2277	2.4636	1.0048
threonate	2.0312	0.7676	1.0794	1.1187	1.0535	1.9706	1.1092	1.9876	0.8800	0.8477	0.9465	0.7591	1.7473	1.3319	0.8621	1.4288	0.6270	1.1771	1.7828	0.9421	1.4387	0.7006	1.8145	2.1531	0.3856	0.3924	0.6143	0.4800	0.5339	0.6943
trehalose	0.1518	7.1957	0.1518	0.2006	0.1518	0.1518	2.3411	0.1518	0.1518	0.1518	30.7038	0.1518	0.1518	0.1518	0.1518	0.1582	0.4850	0.1518	0.2080	0.3485	2.9890	0.9818	0.6641	0.1518	1.0182	1.0597	6.9749	0.1518	0.1518	7.4271
triethanolamine	2.7642	0.6123	0.6350	4.8002	4.7123	2.6357	1.0085	19.1252	24.2739	0.3191	15.9014	0.8850	0.9595	0.6812	0.7489	6.7603	2.2665	0.7623	0.4907	2.1597	18.9182	0.5027	1.2556	0.9915	1.9621	0.6353	0.8841	0.8020	7.2466	0.9287
uracil	1.4462	0.9179	1.5223	0.8468	0.8164	0.9757	1.4603	1.4751	0.9949	1.4638	1.2303	2.6868	0.9325	0.7258	0.7732	0.8077	0.7141	1.0590	1.9175	0.7332	0.8553	0.9507	1.2331	1.2849	1.5501	1.0051	0.9694	1.0257	1.0384	0.8433
urea	1.8203	0.5495	1.9705	1.2443	0.8013	1.8415	0.8820	0.7740	0.7908	1.4012	0.7381	2.2726	1.1879	0.7715	1.8905	1.0417	1.0578	1.4461	0.7945	0.7688	1.0955	1.4129	1.1962	1.5404	0.3231	0.9390	0.7366	0.9583	0.7371	0.4243
xanthine	0.7861	0.9897	1.5442	0.6264	1.0883	0.5584	1.2215	1.4054	0.5094	0.7492	1.4391	1.2043	1.4899	0.9457	1.0056	0.8893	0.7009	1.9492	2.5643	0.9944	0.7553	0.9851	1.7573	1.3530	2.9766	1.1123	0.8767	1.2181	0.8176	0.5581
xylitol	0.8406	0.4948	0.9957	0.4948	0.4948	0.4948	0.6832	1.1233	0.8275	0.4948	0.4948	1.2956	1.1764	0.4948	1.1820	0.4948	0.8418	0.4948	1.0043	0.4948	0.4948	0.4948	0.5186	1.5304	1.6854	0.9209	0.4948	0.8268	1.5987	1.2323
xylonate	0.8882	0.8469	1.3600	0.7405	0.9005	0.8915	0.6519	1.2604	0.6286	0.4289	1.2249	1.4071	1.7168	0.9809	1.7051	1.0000	0.8843	1.9224	1.1102	0.6740	0.8660	0.4459	1.8807	1.6834	1.6238	1.1301	0.9909	1.1503	0.4289	1.2675
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1,2-propanediol		1041		259994		C00717	38002	CWRU_ID
13-methylmyristic acid		1833		151014			38293	CWRU_ID
1,5-anhydroglucitol (1,5-AG)		1789		64960		C07326	20675	CWRU_ID
1,6-anhydroglucose		1680		2724705			21049	CWRU_ID
1-oleoylglycerol (1-monoolein)		2181		5283468			21184	CWRU_ID
2-aminobutyrate		1216		6657		C02261	1577	CWRU_ID
2-hydroxybutyrate (AHB)		1169		11266		C05984	21044	CWRU_ID
2-hydroxyglutarate		1576		43		C02630	37253	CWRU_ID
2-phosphoglycerate		1734		59		C00631	35629	CWRU_ID
3-aminoisobutyrate		1252		64956		C05145	1566	CWRU_ID
3-hydroxyisobutyrate		1205		87		C06001	1549	CWRU_ID
3-methylhistidine		1800		64969		C01152	15677	CWRU_ID
3-phosphoglycerate		1754		724		C00597	1414	CWRU_ID
4-acetamidophenol		1626		1983		C06804	12032	CWRU_ID
4-hydroxybenzoate		1624		135		C00156	21133	CWRU_ID
adenine		1804		190		C00147	554	CWRU_ID
alanine		1148		602		C00041	1126	CWRU_ID
alpha-hydroxyisovalerate		1208		99823			33937	CWRU_ID
alpha-tocopherol		2305		14985		C02477	1561	CWRU_ID
arabinose		1632		66308		C00181	575	CWRU_ID
arabitol		1688		94154		C00474	38075	CWRU_ID
arabonate		1736		122045			37516	CWRU_ID
arachidate (20:0)		2071		10467		C06425	1118	CWRU_ID
argininosuccinate		2157		16950		C03406	15497	CWRU_ID
ascorbate (Vitamin C)		1850		54670067		C00072	1640	CWRU_ID
asparagine		1618		236		C00152	512	CWRU_ID
aspartate		1530		5960		C00049	15996	CWRU_ID
behenate (22:0)		2143		8215		C08281	12125	CWRU_ID
benzoate		1292		243		C00180	15778	CWRU_ID
beta-alanine		1452		239		C00099	55	CWRU_ID
beta-hydroxyisovalerate		1252		69362			12129	CWRU_ID
beta-hydroxypyruvate		1425		964		C00168	15686	CWRU_ID
chiro-inositol		1857		0			37112	CWRU_ID
cholesterol		2317		5997		C00187	63	CWRU_ID
citrate		1763		311		C00158	1564	CWRU_ID
cystathionine		1980		834		C02291	15705	CWRU_ID
cysteine		1560		594		C00097	31453	CWRU_ID
cysteine sulfinic acid		1662		439270		C00606	37443	CWRU_ID
epinephrine		1862		5816		D00095	1578	CWRU_ID
erythritol		1518		222285		C00503	20699	CWRU_ID
erythronate*		1547		2781043			33477	CWRU_ID
ethanolamine		1304		700		C00189	1497	CWRU_ID
fructose		1758		5984		C00095	577	CWRU_ID
fructose-6-phosphate		1995		440641		C05345	12021	CWRU_ID
fumarate		1382		444972		C00122	1643	CWRU_ID
gamma-aminobutyrate (GABA)		1540		119		C00334	1416	CWRU_ID
glucose		1867		5793		C00031	20488	CWRU_ID
glycerate		1361		439194		C00258	1572	CWRU_ID
glycerol		1311		753		C00116	15122	CWRU_ID
glycerol 2-phosphate		1692		2526		C02979	27728	CWRU_ID
glycerol 3-phosphate (G3P)		1720		754		C00093	15365	CWRU_ID
glycine		1166		750		C00037	11777	CWRU_ID
glycylglycine		1758		83095		C02037	21029	CWRU_ID
guanine		1942		764		C00242	418	CWRU_ID
hypotaurine		1599		107812		C00519	590	CWRU_ID
indolelactate		1965		92904		C02043	18349	CWRU_ID
inositol 1-phosphate (I1P)		2058					1481	CWRU_ID
isopalmitic acid		1888		36247			38294	CWRU_ID
lactate		1103		107689		C00186	527	CWRU_ID
lathosterol		2337		65728		C01189	39864	CWRU_ID
lignocerate (24:0)		2211		11197		C08320	1364	CWRU_ID
malate		1502		222656		C00149	1303	CWRU_ID
maltose		2142		439341		C00208	15806	CWRU_ID
maltotriose		2419		439586		C01835	15877	CWRU_ID
mannitol		1839		6251		C00392	15335	CWRU_ID
mannose		1754		18950		C00159	584	CWRU_ID
methyl-4-hydroxybenzoate		1515		54678414		D01400	34386	CWRU_ID
methylphosphate		1221		12691389			37070	CWRU_ID
myo-inositol		1925		892		C00137	19934	CWRU_ID
N-acetylserine		1526		65249			37076	CWRU_ID
n-Butyl Oleate		2045		5354342			36802	CWRU_ID
ornithine		1764		6262		C00077	1493	CWRU_ID
palmitoyl sphingomyelin		2524		9939941			37506	CWRU_ID
pentadecanoate (15:0)		1854		13849		C16537	1361	CWRU_ID
phosphate		1308		1004		C00009	11438	CWRU_ID
putrescine		1706		1045		C00134	1408	CWRU_ID
pyrophosphate (PPi)		1642		644102		C00013	2078	CWRU_ID
pyruvate		1131		1060		C00022	599	CWRU_ID
quinate		1793		441074		C00296	18335	CWRU_ID
ribitol		1692				C00474	15772	CWRU_ID
salicylate		1524		338		C00805	1515	CWRU_ID
scyllo-inositol		1894		892		C06153	32379	CWRU_ID
serine		1389		5951		C00065	1648	CWRU_ID
S-methylcysteine		1448		24417			40262	CWRU_ID
sorbitol		1843		107428		C00794	15053	CWRU_ID
squalene		2205		5280370		C00751	1518	CWRU_ID
stearoyl sphingomyelin		2645		53481362		C00550	19503	CWRU_ID
succinate		1348		1110		C00042	1437	CWRU_ID
taurine		1616		1123		C00245	2125	CWRU_ID
threonate		1561		151152		C01620	27738	CWRU_ID
trehalose		2175		7427		C01083	15573	CWRU_ID
triethanolamine		1620		7618		C06771	22202	CWRU_ID
uracil		1370		1174		C00106	605	CWRU_ID
urea		1224		1176		C00086	1670	CWRU_ID
xanthine		1890		1188		C00385	3147	CWRU_ID
xylitol		1678		6912		C00379	4966	CWRU_ID
xylonate		1722		6602431		C00502	35638	CWRU_ID
METABOLITES_END
#END