#METABOLOMICS WORKBENCH Karnik_20140626_9838061_mwtab.txt DATATRACK_ID:129 STUDY_ID:ST000093 ANALYSIS_ID:AN000148 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 LTQ
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The LC/MS portion of the platform was based on a Waters ACQUITY UPLC and a
MS:MS_COMMENTS                   	LTQ mass spectrometer, which consisted of an electrospray ionization (ESI)
MS:MS_COMMENTS                   	and linear ion-trap (LIT) mass analyzer.
MS:CAPILLARY_TEMPERATURE         	60°C to 340°C
MS:MS_COMMENTS                   	LC/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-linoleoylglycerophosphocholine	2.1572	1.7263	1.0125	3.3810	4.4177	0.7063	0.9903	0.9415	3.0395	1.0097	0.7619	1.3295	0.6463	0.9561	1.8261	1.8679	0.6549	0.6591	1.1360	0.8206	1.2695	0.4514	3.2885	0.6224	1.1813	0.4898	0.6507	1.3517	0.8795	0.8502
1-oleoylglycerophosphocholine	1.8346	1.6813	1.0000	3.8696	4.8299	0.5978	0.8291	1.1597	2.5608	0.9854	1.1568	0.7048	1.1022	0.7836	0.6961	1.9242	0.4896	0.7980	1.4297	1.3421	0.7879	0.8199	3.2817	0.5470	1.4253	0.2862	0.2862	0.7571	0.2862	0.2862
1-palmitoylglycerophosphocholine	2.6227	2.4994	0.8131	5.6144	6.2031	0.9741	1.3407	1.2535	4.1448	0.6409	1.4880	0.8317	1.1780	0.9006	0.7877	2.8547	0.4757	0.7422	1.6822	1.3070	1.0259	0.4910	5.9025	0.5968	1.7224	0.5667	0.1925	0.9503	0.4621	0.3087
1-stearoylglycerophosphocholine	2.4004	1.7026	0.6940	4.6749	5.9218	0.7649	1.1011	1.1311	2.6233	0.6527	1.0000	0.9152	0.9697	0.6672	0.8435	2.5683	0.3550	0.5340	1.7563	1.1841	1.0125	0.3570	5.2265	0.6833	1.4129	0.4598	0.2839	1.0527	0.5117	0.2839
2-aminoadipate	1.6011	1.1638	0.9102	0.9836	0.4627	0.9798	1.4373	2.1023	1.0838	1.1843	0.6446	1.0138	1.3596	0.8933	0.8425	0.8358	0.5178	1.3841	2.1832	1.3688	0.9862	1.2589	1.3582	0.9412	1.1115	0.6639	0.7694	1.6663	0.3832	0.6243
2-methylbutyroylcarnitine	0.9221	0.8525	1.5635	0.9219	1.0101	0.2457	1.0345	0.8083	0.3455	0.9340	0.6662	0.7896	2.0390	1.1355	1.7400	0.9569	0.9038	1.7265	1.4179	0.9899	0.8882	1.2541	1.4681	1.5428	2.1507	1.3573	0.9317	1.4480	1.0851	0.6733
2-oleoylglycerophosphocholine*	1.4016	1.0291	0.7738	4.3405	7.5841	0.3993	0.3993	0.3993	3.4788	0.6308	1.0420	0.5182	0.6322	0.9293	0.3993	0.9718	0.3993	0.3993	0.3993	0.8721	1.0282	0.3993	2.5470	0.6205	2.1476	0.3993	0.3993	0.3993	0.3993	0.3993
3-dehydrocarnitine*	0.8346	0.9958	1.3100	0.5832	0.8710	0.8685	1.0957	0.7203	0.8433	1.1373	1.3906	0.4138	0.7774	1.0526	1.4741	0.5945	0.9678	0.8814	1.2042	0.6915	0.9707	1.0042	1.5850	0.5407	1.9792	2.7814	2.2230	1.3762	1.0167	1.2227
4-acetamidobutanoate	1.2940	0.8098	1.7388	1.7073	1.2227	1.2864	2.3416	0.9550	1.0322	0.8925	2.4149	0.9499	0.7488	1.2651	0.8732	1.1235	0.6784	0.9072	1.1718	0.6906	0.6706	1.6379	0.9678	1.4991	0.9194	0.7928	0.7158	1.0357	1.2222	0.8352
4-guanidinobutanoate	1.3781	1.0000	0.4505	0.4505	0.4505	1.4473	1.6488	1.4609	0.6131	0.9062	0.4594	1.0718	2.3553	0.6412	1.1928	0.4505	0.6220	1.5381	2.0219	0.7828	0.8028	0.6041	0.9972	0.7762	4.5724	0.4505	0.8077	1.5689	1.1815	0.4505
5-methylthioadenosine (MTA)	1.0704	1.3250	1.3342	1.0215	1.0815	0.6231	0.9050	0.9091	1.3164	0.9873	1.7458	0.6623	1.2760	1.3647	1.3763	0.6146	1.0535	1.5877	0.8077	0.9411	1.0127	1.0416	1.2342	0.8110	0.5696	0.6013	0.4431	0.9056	0.6127	0.6455
acetylcarnitine	0.8256	0.8456	1.1207	0.6413	0.8178	0.8987	1.0141	0.9240	0.7527	1.1603	0.9095	1.0123	1.1609	0.9877	1.1687	0.7929	0.9515	1.1062	1.1866	0.8211	0.8261	0.9453	1.1228	1.1645	1.5066	1.1254	1.2348	1.1397	0.8923	1.0544
acetylcholine	0.6425	1.4721	0.9687	1.1164	1.2319	1.1117	2.0364	1.6209	0.9991	0.8503	0.9750	0.9683	1.0561	0.8249	1.2440	0.9596	0.8048	1.0085	1.6791	0.8674	1.1398	0.5613	1.0808	1.0009	1.0163	0.9191	0.4065	0.6184	1.7962	0.7240
adenosine	1.0742	0.8477	0.8427	0.8273	0.9368	0.9857	0.6181	0.7164	0.6433	0.9737	1.1755	0.8787	1.1660	1.2895	1.2686	0.9319	1.4127	1.2579	0.7308	1.1923	0.9254	1.2186	1.4358	1.2413	1.1107	1.3067	0.7743	1.0015	1.1353	0.9985
adenosine 5^-monophosphate (AMP)	0.9711	1.1678	1.1033	1.0917	1.1297	0.7113	1.2520	1.2318	0.8097	0.7458	1.0368	0.6875	1.2836	0.7577	1.1768	0.9989	0.7714	1.2756	1.1430	0.9014	1.0011	0.7683	1.1506	0.9860	1.3791	0.6316	0.5187	0.7848	1.2128	0.5005
ADSGEGDFXAEGGGVR*	1.0367	0.8727	0.6960	1.4920	1.4429	2.6897	1.3229	1.2526	1.0989	0.5568	0.8807	0.9633	0.7617	0.3713	0.2638	1.1025	0.7129	0.5644	1.7163	1.2293	1.7339	0.7036	1.0390	1.6330	0.5412	1.1601	2.1296	0.5868	0.7578	0.7491
alanylleucine	1.8774	1.1215	2.5042	0.8626	0.8237	0.9845	1.3879	1.2049	1.6881	0.9627	1.0952	0.6615	1.1368	0.6523	0.9038	1.3458	0.8379	0.6650	1.2890	0.6332	0.5907	0.4042	1.3970	0.7984	2.5224	0.9777	0.4042	1.0155	4.3119	0.4042
alanylphenylalanine	1.5730	1.7456	1.9962	0.8982	0.5219	0.5911	1.3569	0.9138	0.7591	0.9815	1.1586	1.0461	0.9263	0.5219	0.5219	0.9725	0.7885	0.9958	1.2483	1.0042	0.5219	0.5219	1.2781	0.6982	1.7779	0.5638	1.0498	0.8061	3.3062	1.0266
alanylvaline	0.9520	0.6461	1.0000	0.5536	1.3813	0.7721	1.3480	0.9211	1.5949	0.5536	0.5536	1.7908	1.2334	0.5536	0.5536	1.0860	0.9638	0.8952	2.7560	0.5536	0.7498	0.5536	1.4124	0.9922	1.2016	0.5536	1.1707	0.8471	1.1367	0.7684
arginine	1.0924	0.9204	0.9978	0.8406	0.8591	0.8422	1.4079	1.0729	1.1675	0.7840	1.0363	1.1499	1.1356	0.8825	0.9819	0.8540	0.9519	0.9292	1.2653	1.0022	1.1582	0.7628	1.0760	1.2114	1.1632	1.1278	0.8404	0.9492	1.1898	0.9458
betaine	1.1768	0.9134	1.1501	0.9972	0.3819	1.4902	1.0049	0.8969	0.4555	1.0028	0.9714	1.2455	1.1226	1.1566	1.0572	1.0791	0.6281	1.1673	0.8872	0.7606	0.4505	0.8349	0.8035	1.0796	1.0514	1.1184	1.5283	0.9115	0.9917	0.9092
butyrylcarnitine	0.7137	0.9901	1.2295	0.7808	0.8886	0.5492	0.9433	0.9784	0.6457	1.0548	0.8310	0.7225	1.4165	1.1086	1.5627	1.0122	1.2065	1.6070	1.7180	0.9074	1.1939	1.1699	1.4191	1.0099	1.1308	0.8919	0.6829	1.5573	0.7058	0.9384
caffeine	0.2209	1.2565	1.1646	1.4070	0.4043	0.8529	0.5747	1.5735	0.9634	0.2942	1.0872	1.4345	0.2215	2.1165	1.1763	0.8451	0.8866	0.7010	0.4556	1.5702	0.7911	0.4532	1.5925	1.0366	0.8008	1.1304	0.2209	1.6341	0.2209	3.1098
carnitine	0.8855	0.9841	1.2437	0.8080	0.8794	1.1859	1.3326	0.9324	0.9873	1.1839	1.1222	1.0127	0.9289	0.8761	1.3964	0.7638	0.9271	1.1650	1.1990	0.9792	0.9261	1.1406	1.1874	1.1261	1.3198	0.6940	0.9466	1.1753	1.0129	0.8665
C-glycosyltryptophan*	1.0407	0.8674	1.2834	0.8426	1.2443	1.0462	1.0512	1.0971	0.7659	0.8894	0.9991	1.0655	1.1969	0.7274	1.3136	0.7212	0.9532	1.2959	1.0353	0.8792	1.0009	0.9244	1.1295	0.9935	1.4969	0.8220	0.5857	0.9468	1.0576	0.7012
choline	1.0004	0.9675	1.1154	0.9293	0.9041	1.0223	1.0571	1.0587	0.8747	0.9828	1.0318	1.2099	0.9902	0.9996	0.9945	0.9593	0.8969	1.0369	1.1469	0.9686	0.8766	0.8433	1.0801	1.1119	1.3590	0.9176	1.1030	1.0021	0.8884	1.0222
choline phosphate	0.8330	0.9028	1.1797	1.0358	1.0088	0.8852	1.3705	0.9264	0.9577	0.9638	0.9368	0.8370	1.1198	0.9826	1.3084	0.8360	0.7739	1.2822	1.1549	1.1299	1.0307	1.1793	1.3604	1.0141	1.1662	1.0039	0.8916	0.9568	0.9961	0.9346
cis-urocanate	1.6804	0.6947	0.6766	0.9031	1.4366	1.3116	1.0018	1.6264	1.1323	0.7487	1.3029	1.1773	1.4081	0.7824	1.2596	0.9067	0.8858	1.2251	0.4976	0.8901	0.8846	0.8833	0.9982	1.0779	1.4475	1.0104	0.6314	0.5291	2.4413	0.5855
citrulline	1.2538	0.7696	1.0472	0.6238	1.0037	1.7277	1.0017	1.1087	1.0894	0.8396	1.9537	1.5554	1.2246	0.6568	0.9983	0.7336	0.6847	1.6058	0.3824	0.8917	1.0426	0.9575	1.1910	0.9966	0.9503	1.3391	0.6066	0.3210	1.6133	0.5300
creatine	1.0017	0.9667	1.0594	0.9391	0.9355	0.9939	1.2300	1.1641	1.1195	0.9130	1.0424	0.8020	1.3837	0.8140	1.1927	1.0125	0.9129	1.2102	1.4165	1.0804	0.9748	0.9016	1.2003	0.9098	1.2589	0.7903	0.8751	1.2510	0.9983	0.8077
creatinine	1.0938	1.1235	1.1612	0.8592	0.9444	0.9901	0.8545	0.6754	0.6780	1.3151	1.0141	1.1030	1.0099	0.6236	1.1958	1.0444	1.4440	0.5972	0.9355	1.2424	0.7221	0.9361	0.8134	0.9483	1.6002	1.1751	1.3241	0.8128	0.7514	1.0262
cysteine-glutathione disulfide	1.5621	1.1564	1.4141	0.7771	1.1335	2.8510	0.7908	1.7061	1.0417	1.9911	0.9616	1.2192	1.0539	1.3336	0.7135	1.3590	0.8196	1.1694	2.1761	0.7739	0.6726	1.0384	0.9258	0.9258	0.8371	0.6698	0.4798	0.7292	0.5908	0.5221
cytidine	1.3541	0.7362	1.4476	0.8478	0.9652	1.2151	0.8272	1.0003	0.6392	1.1428	1.1268	1.5732	1.2723	0.8299	1.0160	0.9644	1.0263	1.2054	1.1891	0.8507	0.7989	0.9641	0.8037	0.9618	1.5759	1.2493	0.9346	1.9403	0.9997	0.6243
cytidine 5^-monophosphate (5^-CMP)	0.9653	1.0195	1.2217	1.0867	0.9658	0.7765	1.2986	1.7990	0.7310	0.9703	1.2708	1.0220	1.2445	0.8351	1.1273	0.8068	0.6713	1.2207	1.1096	1.0004	0.9996	0.9635	1.1178	1.0812	1.6003	0.7951	0.5804	0.9653	0.9318	0.4748
deoxycarnitine	1.3989	0.7896	1.2405	1.0059	0.7541	1.1971	1.3042	2.6772	0.7448	2.1549	0.8119	2.2497	1.0650	0.6746	1.3939	1.1883	0.7054	0.8734	1.1921	2.2213	0.8965	1.6935	0.7709	2.2895	0.9941	0.7692	0.9085	0.8655	0.9358	0.8335
dexpanthenol	1.9690	1.4247	0.5478	1.0036	12.5559	0.8762	1.9760	6.2725	23.4441	0.9964	1.9492	0.8634	1.1804	0.9654	0.5948	0.8018	1.0477	0.7084	0.7099	1.4855	1.1512	2.1986	0.7455	0.6267	1.7409	0.5681	0.4190	0.3780	5.5894	0.7093
dimethylarginine (SDMA + ADMA)	0.8402	1.1652	1.2751	0.9423	0.6154	1.0110	0.8601	1.3508	0.9943	0.7390	0.7808	1.0551	1.0852	1.0816	0.8977	1.0411	0.9210	0.9922	1.3466	1.1514	0.9893	1.0057	1.3112	0.5365	1.3923	0.9360	0.8398	1.2134	0.8294	1.1696
doxycycline	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
ergothioneine	5.5026	0.8438	1.3730	1.2213	0.4438	1.3364	0.9886	2.2337	1.7874	0.7751	1.3537	0.9001	3.5029	1.2816	1.0114	1.4646	0.3555	0.8944	0.9766	1.8696	2.5445	0.6851	1.8263	1.1638	0.4386	0.5197	0.5339	0.6089	0.7031	0.4843
fluoxetine	0.4663	1.0452	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.9548	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	0.4663	6.1869
gabapentin	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	0.8742	1.0000	7.7663	0.8742	0.8742	0.8742	0.8742	0.8742
gamma-glutamylisoleucine*	1.7152	0.6001	1.4323	0.8296	0.7292	1.0623	2.5999	0.6200	1.1138	0.3704	1.6179	1.9216	0.9274	0.6225	1.2281	0.3158	1.0226	1.1193	1.0065	0.3187	1.2516	0.5223	0.9599	0.9935	1.2063	1.1524	0.8387	0.5195	1.2002	0.7648
gamma-glutamylleucine	1.4467	0.8064	1.7205	0.9967	0.8276	1.0624	3.2854	0.8656	1.1960	0.6418	1.3813	2.2889	1.1727	0.5752	1.5443	0.4272	0.7125	0.9105	1.4158	0.5007	1.1574	0.7754	1.0078	1.0137	1.2173	1.0000	0.6257	0.5341	0.4272	0.6296
gamma-glutamyltyrosine	1.3737	0.9110	1.4484	0.7082	0.7071	0.9048	2.0206	0.9225	1.0515	0.7620	1.6869	1.8452	1.2189	1.0404	1.3028	0.6514	0.8824	1.5429	1.2807	0.7438	0.9896	0.9041	1.0633	1.0104	1.5262	1.5187	0.8097	0.9866	0.9867	0.9030
gamma-glutamylvaline	1.5369	0.2367	1.0000	0.4209	0.6849	1.1213	2.3777	0.7944	1.2800	0.7517	1.6426	2.3233	0.8904	0.3882	0.8411	0.2367	0.9956	1.3417	1.2573	0.5071	1.4984	0.5954	1.2962	1.2794	1.0643	1.7948	0.9900	0.4614	1.5638	0.4695
glutamate	1.1276	0.8611	1.1674	0.8846	1.1025	0.8831	1.4381	1.2726	0.8568	1.0465	0.9017	1.2950	1.1700	0.7697	1.0584	0.7908	0.8919	1.1000	1.2719	0.9212	1.0155	0.9503	0.9669	1.0157	1.3266	0.9845	0.7555	1.1269	0.9566	0.8619
glutamate_ gamma-methyl ester	1.0776	0.9073	1.3761	0.8083	0.9482	0.7870	1.2727	1.0459	0.7912	0.9408	0.9745	1.1799	1.0677	0.7075	1.0942	0.8475	0.8307	1.0446	1.1241	0.7750	0.8694	0.8118	1.1674	1.1295	1.6189	1.0255	0.6804	1.2622	1.2341	0.9403
glutamine	0.8870	0.9564	1.0359	0.8563	1.0729	0.8001	1.3183	0.9379	0.6877	0.8652	1.0762	0.9836	1.1261	0.8730	1.0914	0.7062	0.8750	1.0665	0.9939	1.0443	0.8053	1.0557	1.0421	1.0736	1.4636	1.1551	0.8762	1.0061	0.9771	1.1044
glutaroyl carnitine	1.2892	1.1547	1.1213	1.3908	0.8677	1.4533	0.9676	1.2788	0.6303	1.4000	0.7887	1.2497	0.9723	0.6141	0.8202	1.3313	0.9255	0.8632	0.7404	0.7303	0.6141	0.9709	1.0787	1.0277	1.0639	0.6141	0.6141	0.6141	1.6273	0.6480
glutathione_ oxidized (GSSG)	1.2101	0.9773	1.1061	1.0865	1.1558	0.6774	1.0363	0.8798	0.8113	0.9634	1.1078	0.8647	1.2915	1.0227	1.2288	0.8584	1.1015	1.3489	0.8526	0.9355	1.0471	1.1072	1.1967	1.2280	0.7119	0.8811	0.5342	0.8022	0.2712	0.6102
glutathione_ reduced (GSH)	0.8751	0.9652	1.0868	1.2081	0.9099	0.3611	1.0348	0.7657	0.4622	0.4252	0.9462	0.8094	1.3925	0.8872	1.7165	0.6616	1.2739	1.2096	0.4340	0.8702	1.1871	0.5938	1.3607	0.9318	5.4130	2.5381	1.2864	2.3117	5.3098	2.2485
glycerophosphorylcholine (GPC)	1.0393	1.0164	0.6986	1.1067	1.1921	0.7666	1.1402	0.9836	1.1635	0.8259	1.0977	0.9757	1.1354	0.7718	0.7179	0.9571	0.9437	1.0764	0.8655	1.0394	1.1729	0.8386	1.1649	1.1400	0.9482	0.9754	1.0509	0.8458	0.9717	1.0794
glycylisoleucine	1.5094	1.3091	1.2216	0.9017	1.0170	1.2666	3.8310	0.8764	0.9830	0.4798	1.1226	1.7258	0.7580	0.4798	0.9228	0.8263	0.5496	0.9737	0.9301	1.8432	1.5954	0.7574	0.9700	0.6220	1.7099	1.4186	0.4798	0.4798	2.1574	0.4798
glycylleucine	1.2538	1.6779	2.6374	0.9254	0.7984	0.7578	3.9744	1.9346	1.0539	0.6925	1.5448	1.5414	0.8782	0.4107	1.2682	0.6087	0.5866	1.0824	1.7138	1.0465	0.9856	0.5536	0.8842	0.9076	2.1022	0.8245	0.4107	1.0000	2.4920	0.7124
glycylproline	1.1353	0.9458	0.9317	0.4002	0.7772	1.3363	2.2804	1.0418	2.2594	0.7636	1.8646	1.1540	0.9582	0.2867	0.8429	0.4754	1.1894	0.8806	0.5464	1.1743	2.0650	0.8714	1.0728	1.2516	1.4429	1.7388	0.9298	0.2342	2.7201	0.7111
glycyltyrosine	0.7702	1.2727	1.5342	0.4056	0.4056	2.5977	1.1768	0.4056	0.9900	0.5584	0.6427	1.1451	1.5154	0.4056	1.0000	1.1276	0.4056	0.9060	2.0147	1.8052	0.5495	0.4056	0.4056	0.5839	1.1636	0.4056	0.6629	0.4056	0.6325	0.4056
glycylvaline	1.2638	0.8290	2.1900	0.8458	0.7812	0.8560	1.8527	1.3756	1.0000	1.1057	1.7102	2.2946	0.7173	0.9516	1.3227	0.9010	0.8136	0.8682	0.8933	0.6445	1.1820	0.8975	0.8711	1.3481	1.1993	1.1387	0.6445	0.6445	1.3976	0.6445
guanosine 5^- monophosphate (5^-GMP)	0.8668	1.4742	1.2318	1.0008	1.2343	0.6760	1.5973	1.8837	0.7617	0.9324	1.4328	0.9887	1.3623	0.7926	0.9895	0.7317	0.8736	1.8116	1.0051	0.7750	1.0000	0.8621	1.3674	1.3322	1.6775	0.6779	0.4728	0.9138	1.3128	0.4728
heme*	0.4115	1.7321	2.1830	0.8380	1.5461	1.7350	1.1453	1.0695	1.1038	1.0801	0.8119	1.1155	0.6895	0.9067	1.0056	0.5177	1.4399	1.6945	0.6416	0.5898	0.4972	0.9944	0.8829	1.3460	0.4497	1.1837	0.4265	1.2905	0.4156	0.6989
hexanoylcarnitine	0.7825	0.9679	1.0257	0.5921	0.8994	0.8261	1.3982	0.7916	0.9322	0.9208	0.7886	1.3894	1.3001	1.2216	1.3439	0.7354	1.3715	1.2193	1.6126	0.9501	0.7634	0.8063	1.0050	1.3579	2.4081	1.0064	0.9950	1.3933	0.9692	1.1907
histamine	1.5128	0.9614	2.1341	1.1733	1.2616	1.2514	1.2633	0.9788	0.8104	1.0640	0.8496	1.7075	1.1511	0.7425	1.4764	1.0196	0.9451	0.9606	0.9357	0.7432	0.7017	0.8117	0.8850	0.9804	1.5574	1.0252	0.7903	1.2022	1.4007	0.8968
hydroxyisovaleroyl carnitine	0.6607	2.2677	1.2860	0.4901	0.4773	0.3765	0.6416	0.3804	0.7453	0.7082	0.6068	0.3300	1.2544	2.8858	1.5843	0.5726	0.6653	1.1690	1.2610	0.9809	2.1601	0.9680	1.0191	0.8339	2.9606	2.0563	9.9059	1.1434	2.2846	4.2883
ibuprofen acyl glucuronide	0.8621	0.8621	0.8621	0.8621	0.8621	1.1379	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621	0.8621
imidazole propionate	0.0859	2.2411	0.0859	0.5828	0.0859	0.0859	0.2837	0.0859	0.1104	0.0859	5.7566	0.5519	0.0859	1.6069	1.6659	0.8203	0.2981	0.0859	0.0859	1.5135	1.2802	0.9820	1.0000	3.2055	0.9010	2.1942	1.1173	0.0859	3.3304	0.9385
indoleacetate	1.9692	0.5988	1.1727	1.3690	0.6640	1.4604	1.3267	0.9190	1.0652	0.8071	0.6389	1.1401	1.7340	0.8890	0.7424	1.2884	1.2016	1.8067	1.0000	1.1914	0.5988	1.1748	0.5988	0.7222	0.6632	0.7026	0.8903	0.8204	0.5988	0.7505
isobutyrylcarnitine	0.8415	1.4609	0.9213	1.0955	0.5284	0.4516	1.3192	0.5692	0.3585	0.9812	0.5202	0.4154	1.5848	1.4100	1.2882	0.8941	0.5611	1.0188	1.8904	1.1945	1.1017	1.0720	0.6989	1.9443	1.4244	0.8325	0.6845	1.6947	0.5616	1.0278
isoleucine	1.4465	1.0065	1.2413	0.7371	0.8164	1.1141	1.2116	0.7896	1.0070	0.7668	1.1703	1.2938	1.2539	0.8975	1.1327	0.6852	0.7719	1.1496	0.9932	0.6970	1.0649	0.7390	0.9019	1.0953	1.5131	0.9935	0.6299	0.9216	1.2715	0.6618
isoleucylglycine	1.5144	0.8789	1.3834	0.9943	1.0835	1.1633	1.4626	0.6724	0.9025	0.6192	0.9499	0.9195	1.6858	0.7431	1.2562	1.0000	1.3587	1.0822	1.6948	0.9508	0.7846	0.7791	1.5685	1.2488	1.5879	0.7452	0.7293	0.9742	1.9995	0.6192
isovalerylcarnitine	1.0047	1.5644	1.9662	0.8715	0.7891	0.6554	1.3623	0.6056	0.7016	0.7231	0.7163	0.8796	1.7810	1.1404	2.4798	0.7443	0.8197	1.7957	3.7450	0.8437	0.9953	0.9221	0.9546	2.4261	3.1194	1.7796	2.3212	1.4043	3.9154	0.6087
kynurenine	1.6481	1.0103	1.9199	1.0111	0.8229	1.2155	1.7844	1.0627	0.4924	1.8860	0.9897	2.2815	1.4391	0.9507	1.2886	0.7697	0.6456	1.0106	0.6504	0.5388	0.9360	0.8733	1.2182	1.2847	0.9392	0.7658	0.6815	1.0978	0.6512	0.5657
leucine	1.5626	1.0879	1.3549	0.7697	0.7846	1.1473	1.3251	0.8715	1.0097	0.8400	1.0068	1.2159	1.3919	0.9932	1.1132	0.7824	0.7639	1.2392	1.2303	0.6971	1.0582	0.7649	0.9819	0.9694	1.5782	0.9857	0.7692	0.9805	1.1362	0.7011
leucylglycine	1.7256	1.1296	1.4143	0.9271	1.2970	1.2930	1.6925	0.3726	0.9994	0.5362	0.8087	1.0411	0.9521	0.3726	1.6429	0.5692	0.6514	0.8358	1.6934	0.7712	0.7310	0.3726	1.3538	1.2296	1.6104	1.0000	0.8793	0.6324	1.5384	0.3726
lidocaine	0.9565	0.8794	1.2781	0.7403	0.7836	1.0110	0.8953	1.0102	0.7675	1.1031	1.0262	1.0473	1.0124	1.1903	1.0890	0.8493	1.1930	1.2129	0.7107	0.7989	0.8483	0.9558	0.8465	0.9310	1.6838	1.1315	0.8290	1.1277	8.5683	0.9898
lysine	1.1950	1.2905	1.0897	0.8665	0.8203	0.9258	1.3958	1.0327	0.8842	0.7016	1.1106	0.9954	1.3129	1.0627	1.0046	0.7407	0.7712	1.0309	1.1455	0.7650	0.9404	0.7193	1.0304	0.8928	1.1114	0.8596	0.5413	1.0774	1.0664	0.8038
malonylcarnitine	0.5212	1.1524	1.2047	1.2540	0.4193	0.5016	0.8545	0.2030	0.3316	0.2783	1.3163	0.2030	0.9393	1.7233	2.2022	1.0211	1.8845	1.5727	0.7520	1.0179	0.6979	0.4853	1.3519	0.9826	2.2881	1.0000	0.7111	0.2567	1.7954	1.1908
methionine	1.3526	1.2229	1.4124	0.9358	0.9207	0.9212	1.1078	0.8653	0.9828	0.8460	1.0196	1.1059	1.3256	1.0905	1.4266	0.7984	0.8512	0.9666	1.0172	0.8259	1.0604	0.7925	1.0286	1.0254	1.2902	0.8646	0.7623	1.0451	0.9798	0.9185
N1-Methyl-2-pyridone-5-carboxamide	2.4679	0.6417	0.6268	2.0483	2.7492	1.3226	0.7769	0.4593	0.7165	1.5130	0.5650	1.0939	1.0730	0.6241	0.4593	0.8085	1.8413	1.6870	0.4593	1.0040	0.7409	0.8582	0.9725	1.5623	0.4593	0.9980	1.0000	1.0572	1.0305	0.8157
N1-methyladenosine	0.7997	0.7762	1.0841	0.9129	0.9732	0.7540	0.7302	0.8857	0.6947	1.0569	1.1061	1.0747	1.4766	1.0079	0.9895	1.0028	0.9972	1.1189	1.2493	0.9391	0.9302	1.0858	1.2518	1.0969	1.4674	0.9521	0.6953	1.1344	1.0268	0.8978
N6-acetyllysine	0.8483	1.8691	1.6002	0.9373	0.6335	0.6335	1.0788	1.0221	0.6854	0.8641	4.9321	1.2288	1.2483	0.8182	0.8995	0.7695	1.1172	1.3745	1.3455	0.8051	1.5494	0.9563	0.7126	0.9779	1.1498	1.2747	1.0332	0.8325	0.6335	0.8217
N-acetylaspartate (NAA)	1.7385	0.8498	1.8694	1.6796	1.1871	1.5293	0.8155	1.7039	0.9260	1.1364	0.7475	1.7397	1.5160	0.8623	1.5112	0.9103	0.8208	1.4851	1.1017	1.0125	1.0564	0.6230	0.8837	0.6851	0.9875	0.6390	0.4322	1.2609	0.6556	0.6079
N-acetyl-aspartyl-glutamate (NAAG)	1.1938	0.3537	0.9893	2.8377	1.2234	1.3121	0.4388	1.2088	0.7554	1.1341	0.7704	1.0893	1.1237	1.0369	1.5262	0.3537	0.9495	1.8558	1.0000	0.6533	1.1762	1.1122	1.2276	0.9504	0.9180	0.9149	0.5340	0.7274	0.6451	0.5631
N-acetylornithine	0.9043	1.1922	1.1071	1.6732	1.2202	0.6865	0.9732	0.9036	0.8590	1.3783	4.1588	0.2447	1.0436	1.0934	0.9842	1.5737	1.0780	1.1609	0.5384	0.5513	1.2086	1.3888	0.9598	1.0032	1.3317	0.8363	0.8488	0.3457	0.9968	0.6337
naproxen	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
N-ethylglycinexylidide*	2.7256	0.6987	1.1562	0.9501	0.8503	1.7806	0.4550	1.1460	0.7978	1.0499	0.9340	0.7674	1.2914	1.6321	0.8872	1.3417	0.7388	1.2143	0.6079	0.7911	1.5766	0.9471	0.8354	2.0085	1.6945	0.8797	1.1278	0.8472	13.2680	2.5941
nicotinamide	2.2297	0.6751	2.2442	0.7282	3.5085	1.3274	1.3376	1.3545	0.9288	1.2539	1.0208	2.4934	1.4155	0.7341	0.9792	0.6240	0.7621	0.7149	1.5704	0.8701	0.8630	0.5952	0.7770	1.0814	1.9440	0.8667	0.9202	1.1343	1.0904	0.9750
nicotinamide adenine dinucleotide (NAD+)	1.1355	1.1017	1.0115	1.0870	0.8562	0.9878	1.1508	0.9885	0.8138	0.7433	1.3706	0.8459	1.5446	0.9845	1.3966	0.9623	1.0213	1.3838	1.2465	0.9779	1.0325	0.8068	1.4130	1.0899	1.0356	0.7710	0.6337	0.9629	0.9061	0.5763
nicotinamide ribonucleotide (NMN)	0.6377	0.5822	1.6902	0.8231	1.0005	1.4236	0.9503	0.3785	1.3026	0.4764	0.8274	1.7291	0.7037	1.1406	1.5225	0.5543	1.3419	0.6638	1.0845	0.5467	1.1782	0.8460	0.9946	1.3309	1.7396	1.3826	1.0482	1.7956	0.9995	0.8125
nicotinamide riboside*	0.8271	0.7060	1.1827	0.7759	0.6789	0.6289	1.1944	1.0699	0.8375	0.7248	0.9876	1.9445	0.8367	0.6289	0.6289	0.6289	0.6289	1.0124	1.9104	0.7076	1.5531	0.6289	0.6289	1.0909	1.8753	1.0669	0.7724	1.0328	1.1350	0.7765
norfluoxetine*	0.1330	1.0257	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	1.0000	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1330	0.1714	5.5297
normetanephrine	1.6549	1.4572	0.7713	1.0435	1.1849	0.9293	0.6048	0.6433	1.0116	0.8406	0.9884	1.0567	1.1327	1.4291	0.7941	2.0855	1.4770	0.7124	1.2587	0.4901	0.9161	0.4237	1.3871	0.4987	0.5289	1.0291	0.5585	0.8440	2.0909	1.3087
octanoylcarnitine	0.5098	1.0295	1.0335	1.0466	0.8617	0.8750	1.2144	1.0777	0.9069	1.0410	1.0669	1.1819	0.9025	1.0105	0.9887	0.7890	0.7271	0.9426	1.0842	0.9780	0.5815	0.9895	0.8487	1.2123	2.2165	0.9624	0.8857	1.2793	1.3289	1.1562
ophthalmate	1.9904	1.1633	1.1749	1.1919	0.9977	1.2801	1.4475	1.9831	1.1112	1.0023	0.9226	0.7936	1.6292	0.9890	0.9039	0.8761	0.5906	1.0998	1.1185	1.2654	1.5441	0.7559	0.8904	0.6911	1.8216	0.9062	0.6587	0.9872	0.9588	0.5639
pantothenate	3.7476	0.5695	0.8028	1.5991	1.9141	2.3237	1.2172	0.9003	0.5281	1.0215	1.1606	4.2016	4.6211	0.3618	0.8519	1.2216	1.6440	3.6819	1.4157	0.6079	0.4773	0.9024	0.7149	3.8606	0.9900	0.6772	0.4805	0.5858	1.0100	0.4347
paraxanthine	0.4621	0.9546	1.2059	1.3366	1.0093	0.2357	1.0814	0.8186	0.5629	0.5729	1.2338	0.7677	0.2357	0.9907	1.0502	0.8829	1.1045	0.2357	0.5900	1.1191	0.2357	0.9900	0.8310	1.3938	0.6607	1.5361	0.2357	1.6086	1.1203	2.1875
phenylalanine	1.5783	1.0902	1.2205	0.9257	0.9662	1.0125	1.0670	0.7860	0.9583	0.8425	1.0867	1.1212	1.4912	1.0151	1.1187	0.8735	0.8505	1.0982	0.9310	0.7511	1.0624	0.8075	1.0110	0.9890	1.3182	0.8673	0.6429	0.9570	1.0364	0.7608
pipecolate	0.8800	0.9787	0.9329	0.9021	2.1204	0.5000	0.8630	8.5137	1.6943	6.5134	1.4846	1.0213	0.9012	0.7418	0.7474	0.8790	2.4334	0.4580	1.1419	8.1458	2.0706	6.2968	1.3189	1.4436	1.0421	0.4454	0.2890	2.6786	0.5967	0.8751
piperine	0.9228	1.5800	1.4989	0.7999	4.0613	1.0766	0.5480	1.2998	2.1999	0.7825	0.2744	1.2010	0.9234	1.1905	1.3334	0.5588	2.7217	1.4911	0.6111	1.1453	1.7634	0.7831	0.4085	0.8111	0.6968	2.5587	0.3205	2.1195	0.8225	0.3932
proline	1.1982	1.0256	1.4652	0.6322	0.7104	1.0389	1.0053	0.8501	0.6280	0.7190	1.1313	1.0612	1.3313	1.0477	1.4409	0.6571	0.7931	1.1765	1.0662	0.6909	0.7697	0.6858	1.1485	0.9317	1.1523	1.0541	0.8396	0.9947	0.9131	0.6509
propionylcarnitine	0.9135	0.8299	1.1441	0.6280	0.5328	0.6369	1.2118	0.7865	0.5284	0.8853	0.8413	0.7544	1.1098	1.3235	1.2501	0.8434	0.7959	1.0763	1.5662	0.9311	1.0368	1.0009	0.9991	1.1499	2.0124	1.2314	1.3618	1.8251	1.2769	0.6105
pyroglutamine*	0.6351	0.4935	3.3287	1.2181	0.8687	0.6243	0.9883	1.0079	0.4171	0.4631	1.1331	1.6620	0.8051	0.3719	3.7307	1.1591	0.9921	0.5928	1.6226	1.4693	0.7079	0.3852	0.9220	1.6146	3.7084	1.0257	1.4342	1.0651	0.5630	2.2457
serylphenyalanine	0.5833	1.2350	1.7299	0.7864	1.2425	0.8731	1.5619	0.9434	1.2359	0.9653	1.1155	1.1468	0.9395	0.9301	1.0797	1.0313	0.9417	0.8384	1.1559	0.6371	0.7706	0.9142	1.0723	1.0840	1.5389	0.9687	0.5866	1.0449	1.7788	0.4755
spermidine	1.3716	0.7942	1.0086	0.8924	0.9161	0.7247	0.8997	1.0070	0.8154	0.8730	1.0040	0.9627	1.4942	0.9326	0.7318	0.9068	1.0359	0.9960	1.3956	0.6549	1.3294	1.1029	1.4743	1.2359	1.1265	0.9191	1.7345	0.8701	1.2932	2.4042
sphingosine	1.2984	1.4354	0.8333	2.7699	3.1684	0.7994	0.7170	1.1033	2.2465	0.7695	1.1511	1.1930	0.8658	0.8758	0.3707	1.5671	0.9935	0.9157	1.0482	0.9573	1.1269	0.5027	2.3098	0.3876	1.2595	0.8192	0.3707	1.0065	0.3707	0.5472
stachydrine	1.0662	0.1951	0.9171	1.0829	0.3238	4.1576	4.9429	0.8366	10.0101	1.0912	0.7249	0.3104	0.6602	0.4340	0.8090	1.0687	0.4264	2.8883	4.8710	0.7554	11.8506	0.9338	0.6788	0.4251	0.4650	2.2569	13.1730	1.8470	1.5397	2.1340
theobromine	3.7376	0.7245	1.1133	1.9442	0.8306	0.4155	3.7790	0.9464	0.2324	0.2753	0.7649	2.4463	3.2187	1.0185	1.4933	1.8220	1.1622	0.2255	3.5257	0.5507	0.2711	0.3916	0.9815	2.6287	0.2378	0.6235	0.4629	3.0706	1.2944	1.1895
threonine	1.2226	0.8706	1.1031	0.8819	1.0158	0.9518	1.2498	0.9810	1.1458	0.7619	1.2494	1.1128	1.2491	0.7947	1.2013	0.7855	0.7889	1.0392	0.7564	0.9741	1.1113	0.9214	1.0359	1.0439	1.0694	0.9842	0.8574	0.8967	1.1320	0.7793
tiglyl carnitine	0.5972	0.9365	1.1239	0.8117	0.9142	0.3451	0.8311	0.7366	0.4165	0.8741	0.9129	0.3184	1.6474	1.2447	1.6718	0.8479	1.0894	1.5923	1.1493	1.0635	0.7861	1.2373	1.4764	1.1908	1.7222	1.1159	0.8575	1.4419	1.1305	0.6101
topiramate	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	0.2284	1.7716	0.2284	0.2284	0.2284	0.2284	0.2284
trans-4-hydroxyproline	0.8931	0.9874	1.7250	1.2431	1.4381	1.1068	0.7786	0.8768	1.0198	1.0000	0.4631	0.5156	0.8278	0.9301	1.6661	1.3004	1.2247	1.1650	0.4631	1.2681	0.7921	1.0101	0.8674	0.7157	1.7429	0.5168	0.8348	1.1524	1.3339	0.6943
trans-urocanate	1.3647	0.6918	0.6431	0.9088	0.7930	1.5545	0.4551	0.5669	1.5306	0.8773	1.3104	1.2544	1.6011	0.8736	0.7599	0.9010	0.9555	1.3586	0.3875	1.0445	1.0918	1.0544	1.2771	1.3417	1.1759	1.2905	0.3365	0.4083	2.0151	0.3802
tryptophan	1.1601	0.9979	1.0341	0.7937	0.6804	0.9639	1.0021	0.6362	1.0112	0.7498	1.3245	0.9893	1.1449	1.0571	1.1186	0.7469	0.7484	1.0091	0.7964	0.6388	1.1178	0.7996	1.1122	1.1813	1.0434	1.0914	0.5774	0.6873	1.0943	0.7742
tryptophan betaine	0.4895	0.5062	1.0288	1.0904	0.6947	0.3289	5.4411	1.0953	0.1655	2.2722	0.9480	3.2771	0.2623	0.5528	0.8069	1.1481	0.6646	0.2489	5.9326	0.9712	0.2235	1.8586	0.9127	5.2998	0.5046	2.6194	2.7593	1.8238	1.2376	1.6528
tyrosine	1.3375	1.1826	1.0414	0.8624	0.8736	1.0651	1.1340	0.8098	0.9316	0.7763	1.1708	1.1430	1.2725	1.1478	1.0570	0.8726	0.9180	1.2887	0.8879	0.7878	0.9523	0.8376	0.9586	1.2252	1.3417	1.0890	0.6239	0.8950	1.2515	0.6670
valerylcarnitine	0.5643	1.4751	0.9030	0.5799	0.4812	1.0000	1.2127	0.8391	0.9393	0.6150	0.7783	0.7114	1.1806	1.6343	1.6955	0.4812	0.8429	1.7759	2.6000	0.9315	1.3811	1.1037	1.4078	0.9369	3.0644	0.7797	0.7262	1.6654	1.4730	1.0514
valine	1.3201	0.8964	1.1949	0.8374	0.8276	1.2048	1.1869	0.8577	0.9782	0.8095	1.1152	1.0397	1.3116	0.9304	1.1374	0.7952	0.9083	1.3591	1.0683	0.8038	1.0483	0.8242	0.9767	1.0218	1.3192	1.0941	0.7783	0.8584	1.2474	0.6836
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-linoleoylglycerophosphocholine		5574		5280646		C04100	34419	CWRU_ID
1-oleoylglycerophosphocholine		5700		6449974			33960	CWRU_ID
1-palmitoylglycerophosphocholine		5671		86554			33955	CWRU_ID
1-stearoylglycerophosphocholine		5844		497299			33961	CWRU_ID
2-aminoadipate		794		469		C00956	6146	CWRU_ID
2-methylbutyroylcarnitine		2439		6426901			35431	CWRU_ID
2-oleoylglycerophosphocholine*		5640					35254	CWRU_ID
3-dehydrocarnitine*		1020		6991982		C02636	32654	CWRU_ID
4-acetamidobutanoate		1724		18189		C02946	1558	CWRU_ID
4-guanidinobutanoate		1085		500		C01035	15681	CWRU_ID
5-methylthioadenosine (MTA)		2427		439176		C00170	1419	CWRU_ID
acetylcarnitine		1203		1		C02571	32198	CWRU_ID
acetylcholine		866		187		C01996	18790	CWRU_ID
adenosine		1650		60961		C00212	555	CWRU_ID
adenosine 5'-monophosphate (AMP)		1210		6083		C00020	32342	CWRU_ID
ADSGEGDFXAEGGGVR*		3239					33084	CWRU_ID
alanylleucine		2150		259583			37093	CWRU_ID
alanylphenylalanine		2422		6992394			38679	CWRU_ID
alanylvaline		1513		96799			37084	CWRU_ID
arginine		650		6322		C00062	1638	CWRU_ID
betaine		721		247			3141	CWRU_ID
butyrylcarnitine		2007		213144			32412	CWRU_ID
caffeine		2820		2519		C07481	569	CWRU_ID
carnitine		702		10917			15500	CWRU_ID
C-glycosyltryptophan*		1912					32675	CWRU_ID
choline		674		170746			15506	CWRU_ID
choline phosphate		695		135437			34396	CWRU_ID
cis-urocanate		1399		1549103			40410	CWRU_ID
citrulline		715		9750		C00327	2132	CWRU_ID
creatine		758		586		C00300	27718	CWRU_ID
creatinine		730		588		C00791	513	CWRU_ID
cysteine-glutathione disulfide		821		3080690			35159	CWRU_ID
cytidine		1065		6175		C00475	514	CWRU_ID
cytidine 5'-monophosphate (5'-CMP)		887		6131		C00055	2372	CWRU_ID
deoxycarnitine		759		725		C01181	36747	CWRU_ID
dexpanthenol		2293		131204		C03726	38314	CWRU_ID
dimethylarginine (SDMA + ADMA)		812		123831		C03626	36808	CWRU_ID
doxycycline		3900		54671203			39273	CWRU_ID
ergothioneine		847		3032311		C05570	37459	CWRU_ID
fluoxetine		4514		11824156		D00326	12121	CWRU_ID
gabapentin		2482		3446		D00332	38686	CWRU_ID
gamma-glutamylisoleucine*		2644		14253342			34456	CWRU_ID
gamma-glutamylleucine		2744		151023			18369	CWRU_ID
gamma-glutamyltyrosine		2073		94340			2734	CWRU_ID
gamma-glutamylvaline		2040		7015683			32393	CWRU_ID
glutamate		700		33032		C00025	57	CWRU_ID
glutamate, gamma-methyl ester		1062		73913			33487	CWRU_ID
glutamine		684		738		C00064	53	CWRU_ID
glutaroyl carnitine		1565					35439	CWRU_ID
glutathione, oxidized (GSSG)		1535		975		C00127	38783	CWRU_ID
glutathione, reduced (GSH)		1274		124886		C00051	2127	CWRU_ID
glycerophosphorylcholine (GPC)		694		71920		C00670	15990	CWRU_ID
glycylisoleucine		2080		88079			36659	CWRU_ID
glycylleucine		2236		44369321		C02155	34398	CWRU_ID
glycylproline		1115		3013625			22171	CWRU_ID
glycyltyrosine		1728		92829			33958	CWRU_ID
glycylvaline		1572		97417			18357	CWRU_ID
guanosine 5'- monophosphate (5'-GMP)		1300		761			2849	CWRU_ID
heme*		4985		444097			32593	CWRU_ID
hexanoylcarnitine		3174		8892		C01585	32328	CWRU_ID
histamine		570		774		C00388	1574	CWRU_ID
hydroxyisovaleroyl carnitine		1683		57357187			35433	CWRU_ID
ibuprofen acyl glucuronide		5135		163959			38326	CWRU_ID
imidazole propionate		1012		6984337			40730	CWRU_ID
indoleacetate		3760		802		C00954	27513	CWRU_ID
isobutyrylcarnitine		1941					33441	CWRU_ID
isoleucine		1614		6306		C00407	1125	CWRU_ID
isoleucylglycine		1732		6992869			40008	CWRU_ID
isovalerylcarnitine		2533		6426851			34407	CWRU_ID
kynurenine		1902		846		C00328	15140	CWRU_ID
leucine		1674		6106		C00123	60	CWRU_ID
leucylglycine		1800		79070			40045	CWRU_ID
lidocaine		2761		3676		D00358	35661	CWRU_ID
lysine		603		5962		C00047	1301	CWRU_ID
malonylcarnitine		980		71464475			37059	CWRU_ID
methionine		1252		6137		C00073	1302	CWRU_ID
N1-Methyl-2-pyridone-5-carboxamide		1707		69698		C05842	40469	CWRU_ID
N1-methyladenosine		1356		27476		C02494	15650	CWRU_ID
N6-acetyllysine		1134		265949		C02727	36752	CWRU_ID
N-acetylaspartate (NAA)		1222		65065		C01042	22185	CWRU_ID
N-acetyl-aspartyl-glutamate (NAAG)		1563		5255		C12270	35665	CWRU_ID
N-acetylornithine		875		439232		C00437	15630	CWRU_ID
naproxen		5050		156391		C01517	12122	CWRU_ID
N-ethylglycinexylidide*		2584		24415		C16561	33080	CWRU_ID
nicotinamide		1267		936		C00153	594	CWRU_ID
nicotinamide adenine dinucleotide (NAD+)		1370		10897651		C00003	5278	CWRU_ID
nicotinamide ribonucleotide (NMN)		886		14180		C00455	22152	CWRU_ID
nicotinamide riboside*		955		439924			33013	CWRU_ID
norfluoxetine*		4400		4541			37252	CWRU_ID
normetanephrine		1090		1237		C05589	1597	CWRU_ID
octanoylcarnitine		4100		123701			33936	CWRU_ID
ophthalmate		1457		9817431			34592	CWRU_ID
pantothenate		2218		988		C00864	1508	CWRU_ID
paraxanthine		2444		4687		C13747	18254	CWRU_ID
phenylalanine		2056		6140		C00079	64	CWRU_ID
pipecolate		1120		849		C00408	1444	CWRU_ID
piperine		5136		638024		C03882	33935	CWRU_ID
proline		796		145742		C00148	1898	CWRU_ID
propionylcarnitine		1589		107738		C03017	32452	CWRU_ID
pyroglutamine*		764		134508			32672	CWRU_ID
serylphenyalanine		2348					40054	CWRU_ID
spermidine		533		1102		C00315	485	CWRU_ID
sphingosine		5197		91486		C00319	17747	CWRU_ID
stachydrine		860		7016563		C10172	34384	CWRU_ID
theobromine		2136		5429		C07480	18392	CWRU_ID
threonine		713		6288		C00188	1284	CWRU_ID
tiglyl carnitine		2317					35428	CWRU_ID
topiramate		3920		5514		C07502	2772	CWRU_ID
trans-4-hydroxyproline		705		825		C01157	32306	CWRU_ID
trans-urocanate		1119		736715		C00785	607	CWRU_ID
tryptophan		2445		6305		C00078	54	CWRU_ID
tryptophan betaine		2464		442106		C09213	37097	CWRU_ID
tyrosine		1516		6057		C00082	1299	CWRU_ID
valerylcarnitine		2584		6426903			34406	CWRU_ID
valine		1040		6287		C00183	1649	CWRU_ID
METABOLITES_END
#END